CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186566_p0 (2528421)

Formula C₄₉H₇₈N₂₆O₄

MW 1095.33

InChIKey ODWQLKUAVXJLLA-NQBNIBSBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 157

Number_Heavy_Atoms 79

Number_Rings 5

Number_Bonds 161

Rotat_Bonds 43

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 30

HB_Donor 14

HB_Acceptor 13

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 30

Lipinski_Violations 3

XLogP3 0

XLogP -2.81

logP 3.2942

PSA 432.38

MR 302.336

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.37447

PM7_Total_Energy_ev -13094.12444

PM7_Electronic_Energy_ev -214201.15815

PM7_Dipole_Debye 15.14139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 903.97

PM7_COSMO_Volue_cubic_ang 1391.39

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.064025568500056

OPENEYE_Name 2-[[4-[2-[[2-[[4-[2-[[2-[[4-(2-acetamidoethylamino)-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetyl]amino]ethylamino]-6-(dibenzylamino)-1,3,5-triazin-2-yl]amino]acetyl]amino]ethylamino]-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetamide

SMILES c1ccc(cc1)CN(c2nc(nc(n2)NCCNC(=O)CNc3nc(nc(n3)N(CCCN)CCCN)NCCNC(=O)C)NCC(=O)NCCNc4nc(nc(n4)N(CCCN)CCCN)NCC(=O)N)Cc5ccccc5

Canonical_SMILES NCCCN(c1nc(NCC(=O)NCCNc2nc(NCC(=O)NCCNc3nc(NCC(=O)N)nc(n3)N(CCCN)CCCN)nc(n2)N(Cc2ccccc2)Cc2ccccc2)nc(n1)NCCNC(=O)C)CCCN

InChI 1/C49H78N26O4/c1-35(76)55-20-23-58-41-65-45(71-48(67-41)74(28-10-18-52)29-11-19-53)62-31-39(78)57-22-25-60-43-66-46(72-49(69-43)75(33-36-12-4-2-5-13-36)34-37-14-6-3-7-15-37)63-32-40(79)56-21-24-59-42-64-44(61-30-38(54)77)70-47(68-42)73(26-8-16-50)27-9-17-51/h2-7,12-15H,8-11,16-34,50-53H2,1H3,(H2,54,77)(H,55,76)(H,56,79)(H,57,78)(H2,58,62,65,67,71)(H2,59,61,64,68,70)(H2,60,63,66,69,72)/f/h55-63H,54H2

InChI_3D 1S/C49H78N26O4/c1-35(76)55-20-23-58-41-65-45(71-48(67-41)74(28-10-18-52)29-11-19-53)62-31-39(78)57-22-25-60-43-66-46(72-49(69-43)75(33-36-12-4-2-5-13-36)34-37-14-6-3-7-15-37)63-32-40(79)56-21-24-59-42-64-44(61-30-38(54)77)70-47(68-42)73(26-8-16-50)27-9-17-51/h2-7,12-15H,8-11,16-34,50-53H2,1H3,(H2,54,77)(H,55,76)(H,56,79)(H,57,78)(H2,58,62,65,67,71)(H2,59,61,64,68,70)(H2,60,63,66,69,72)

AuxInfo 1/1/N:26,1,2,3,4,5,6,32,33,34,35,7,8,9,10,36,37,38,39,47,49,48,44,46,45,40,41,42,43,29,31,30,27,28,22,11,12,23,25,24,18,17,16,14,15,13,20,21,19,60,61,62,63,59,70,72,71,69,68,67,64,66,65,51,52,50,58,57,56,54,55,53,74,75,73,76,77,79,78/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(26,27)(28,29)(33,34)(36,37)(50,51)(52,53)/F:m/E:m/rA:157nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s22;s11;s12;s23;s24;s25;;;;;s32;s33;s34;s35;s32;s33;s34;s35;;;;s44;s45;s46;d13s16;d14s17;d15s18;s13d19;s14d20;s15d21;d16s19;d17s20;d18s21;s23;s36;s37;s38;s39;s14s29;s13s30;s15s31;s16s45;s17s46;s18s44;s22s47;s25s48;s24s49;s19s27s28;s20s40s41;s21s42s43;d22;d23;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;/rC:2.6143,4.5078,0;6.0697,-1.518,0;3.4804,4.0078,0;1.7454,4.0129,0;5.2036,-2.018,0;6.0755,-.518,0;3.4774,3.0026,0;1.7424,3.0077,0;4.3346,-1.5128,0;5.2065,-.0128,0;2.6084,2.4974,0;4.3316,-.5077,0;;-7.7899,-2.5229,0;6.0637,-6.2527,0;.8675,-1.5027,0;-6.0548,-2.5179,0;6.9357,-7.7528,0;1.735,0,0;-6.9268,-1.0178,0;5.2006,-7.7578,0;6.9475,-11.7527,0;-8.6412,-5.028,0;-2.5966,-.5077,0;4.3316,-4.2527,0;6.9505,-12.7527,0;2.6054,1.4974,0;3.467,-.0051,0;-8.6471,-4.028,0;-1.732,-.0051,0;5.1976,-4.7527,0;-8.6589,.9822,0;-5.1948,.9822,0;2.5996,-7.2731,0;4.3493,-10.2629,0;-9.5249,1.4822,0;-4.3288,1.4822,0;1.7306,-6.7783,0;4.3552,-11.2629,0;-7.7929,.4822,0;-6.0608,.4822,0;3.4686,-7.768,0;4.3434,-9.2629,0;7.8062,-9.2502,0;1.7335,-3.7527,0;-4.3227,-2.5128,0;7.8091,-10.2502,0;2.5996,-4.2527,0;-3.4582,-2.0102,0;0,-1.0052,0;-6.9179,-3.0229,0;6.9357,-6.7527,0;.8675,.5077,0;-7.7988,-1.5178,0;5.1917,-6.7527,0;1.735,-1.0052,0;-6.0548,-1.5178,0;6.0726,-8.2578,0;-7.7722,-5.5229,0;-10.3909,1.9822,0;-3.4627,1.9822,0;.8617,-6.2834,0;4.3611,-12.2628,0;-8.653,-3.028,0;-.8675,.4974,0;6.0637,-5.2527,0;.8675,-3.2527,0;-5.1873,-3.0153,0;7.8032,-8.2502,0;7.8121,-11.2502,0;3.4656,-4.7527,0;-2.5936,-1.5077,0;2.6025,.4974,0;-6.9268,-.0178,0;4.3375,-8.2629,0;6.08,-11.2553,0;-9.5042,-5.5331,0;-3.4641,-.0102,0;4.3316,-3.2527,0;2.6158,5.0078,0;6.5019,-1.7693,0;3.9137,4.2571,0;1.3135,4.2648,0;5.2028,-2.518,0;6.5096,-.2699,0;3.9104,2.7526,0;1.3079,2.7603,0;3.9015,-1.7628,0;5.2094,.4872,0;6.4505,-12.7542,0;7.4505,-12.7513,0;6.9519,-13.2527,0;3.1054,1.496,0;2.1054,1.4989,0;3.2158,-.4374,0;3.7183,.4272,0;-9.147,-4.031,0;-8.1471,-4.0251,0;-1.9833,.4272,0;-1.4808,-.4374,0;5.4476,-4.3197,0;4.9476,-5.1857,0;-8.4089,1.4152,0;-8.9089,.5492,0;-5.4448,1.4152,0;-4.9448,.5492,0;2.3522,-7.7076,0;2.847,-6.8387,0;4.8493,-10.2599,0;3.8493,-10.2658,0;-9.7749,1.0492,0;-9.2749,1.9152,0;-4.0788,1.0492,0;-4.5788,1.9152,0;1.9781,-6.3438,0;1.4832,-7.2127,0;3.8552,-11.2658,0;4.8552,-11.2599,0;-7.5429,.9152,0;-8.0429,.0492,0;-5.8108,.0492,0;-6.3108,.9152,0;3.2211,-8.2025,0;3.716,-7.3335,0;4.8434,-9.2599,0;3.8434,-9.2658,0;8.3062,-9.2487,0;7.3062,-9.2517,0;1.4835,-4.1857,0;1.9835,-3.3197,0;-4.0715,-2.945,0;-4.574,-2.0805,0;7.3091,-10.2517,0;8.3091,-10.2487,0;2.8496,-3.8197,0;2.3496,-4.6857,0;-3.7095,-1.5779,0;-3.2069,-2.4425,0;-7.3407,-5.2703,0;-7.7692,-6.0229,0;-10.8239,1.7322,0;-10.3909,2.4822,0;-3.0297,1.7322,0;-3.4627,2.4822,0;.8587,-5.7834,0;.4302,-6.5359,0;3.9296,-12.5154,0;4.7956,-12.5103,0;-9.0874,-2.7806,0;-.869,.9974,0;6.4967,-5.0027,0;.4345,-3.5027,0;-5.1858,-3.5153,0;8.2355,-7.9989,0;8.2458,-11.4989,0;3.4656,-5.2527,0;-2.1599,-1.7564,0;

Duplicates CHEMBL5186566_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p0.sdf

Formula	C₄₉H₇₈N₂₆O₄
MW	1095.33
InChIKey	ODWQLKUAVXJLLA-NQBNIBSBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	157
Number_Heavy_Atoms	79
Number_Rings	5
Number_Bonds	161
Rotat_Bonds	43
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	30
HB_Donor	14
HB_Acceptor	13
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	30
Lipinski_Violations	3
XLogP3	0
XLogP	-2.81
logP	3.2942
PSA	432.38
MR	302.336
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.37447
PM7_Total_Energy_ev	-13094.12444
PM7_Electronic_Energy_ev	-214201.15815
PM7_Dipole_Debye	15.14139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	903.97
PM7_COSMO_Volue_cubic_ang	1391.39
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.064025568500056
OPENEYE_Name	2-[[4-[2-[[2-[[4-[2-[[2-[[4-(2-acetamidoethylamino)-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetyl]amino]ethylamino]-6-(dibenzylamino)-1,3,5-triazin-2-yl]amino]acetyl]amino]ethylamino]-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetamide
SMILES	c1ccc(cc1)CN(c2nc(nc(n2)NCCNC(=O)CNc3nc(nc(n3)N(CCCN)CCCN)NCCNC(=O)C)NCC(=O)NCCNc4nc(nc(n4)N(CCCN)CCCN)NCC(=O)N)Cc5ccccc5
Canonical_SMILES	NCCCN(c1nc(NCC(=O)NCCNc2nc(NCC(=O)NCCNc3nc(NCC(=O)N)nc(n3)N(CCCN)CCCN)nc(n2)N(Cc2ccccc2)Cc2ccccc2)nc(n1)NCCNC(=O)C)CCCN
InChI	1/C49H78N26O4/c1-35(76)55-20-23-58-41-65-45(71-48(67-41)74(28-10-18-52)29-11-19-53)62-31-39(78)57-22-25-60-43-66-46(72-49(69-43)75(33-36-12-4-2-5-13-36)34-37-14-6-3-7-15-37)63-32-40(79)56-21-24-59-42-64-44(61-30-38(54)77)70-47(68-42)73(26-8-16-50)27-9-17-51/h2-7,12-15H,8-11,16-34,50-53H2,1H3,(H2,54,77)(H,55,76)(H,56,79)(H,57,78)(H2,58,62,65,67,71)(H2,59,61,64,68,70)(H2,60,63,66,69,72)/f/h55-63H,54H2
InChI_3D	1S/C49H78N26O4/c1-35(76)55-20-23-58-41-65-45(71-48(67-41)74(28-10-18-52)29-11-19-53)62-31-39(78)57-22-25-60-43-66-46(72-49(69-43)75(33-36-12-4-2-5-13-36)34-37-14-6-3-7-15-37)63-32-40(79)56-21-24-59-42-64-44(61-30-38(54)77)70-47(68-42)73(26-8-16-50)27-9-17-51/h2-7,12-15H,8-11,16-34,50-53H2,1H3,(H2,54,77)(H,55,76)(H,56,79)(H,57,78)(H2,58,62,65,67,71)(H2,59,61,64,68,70)(H2,60,63,66,69,72)
AuxInfo	1/1/N:26,1,2,3,4,5,6,32,33,34,35,7,8,9,10,36,37,38,39,47,49,48,44,46,45,40,41,42,43,29,31,30,27,28,22,11,12,23,25,24,18,17,16,14,15,13,20,21,19,60,61,62,63,59,70,72,71,69,68,67,64,66,65,51,52,50,58,57,56,54,55,53,74,75,73,76,77,79,78/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(26,27)(28,29)(33,34)(36,37)(50,51)(52,53)/F:m/E:m/rA:157nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s22;s11;s12;s23;s24;s25;;;;;s32;s33;s34;s35;s32;s33;s34;s35;;;;s44;s45;s46;d13s16;d14s17;d15s18;s13d19;s14d20;s15d21;d16s19;d17s20;d18s21;s23;s36;s37;s38;s39;s14s29;s13s30;s15s31;s16s45;s17s46;s18s44;s22s47;s25s48;s24s49;s19s27s28;s20s40s41;s21s42s43;d22;d23;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;/rC:2.6143,4.5078,0;6.0697,-1.518,0;3.4804,4.0078,0;1.7454,4.0129,0;5.2036,-2.018,0;6.0755,-.518,0;3.4774,3.0026,0;1.7424,3.0077,0;4.3346,-1.5128,0;5.2065,-.0128,0;2.6084,2.4974,0;4.3316,-.5077,0;;-7.7899,-2.5229,0;6.0637,-6.2527,0;.8675,-1.5027,0;-6.0548,-2.5179,0;6.9357,-7.7528,0;1.735,0,0;-6.9268,-1.0178,0;5.2006,-7.7578,0;6.9475,-11.7527,0;-8.6412,-5.028,0;-2.5966,-.5077,0;4.3316,-4.2527,0;6.9505,-12.7527,0;2.6054,1.4974,0;3.467,-.0051,0;-8.6471,-4.028,0;-1.732,-.0051,0;5.1976,-4.7527,0;-8.6589,.9822,0;-5.1948,.9822,0;2.5996,-7.2731,0;4.3493,-10.2629,0;-9.5249,1.4822,0;-4.3288,1.4822,0;1.7306,-6.7783,0;4.3552,-11.2629,0;-7.7929,.4822,0;-6.0608,.4822,0;3.4686,-7.768,0;4.3434,-9.2629,0;7.8062,-9.2502,0;1.7335,-3.7527,0;-4.3227,-2.5128,0;7.8091,-10.2502,0;2.5996,-4.2527,0;-3.4582,-2.0102,0;0,-1.0052,0;-6.9179,-3.0229,0;6.9357,-6.7527,0;.8675,.5077,0;-7.7988,-1.5178,0;5.1917,-6.7527,0;1.735,-1.0052,0;-6.0548,-1.5178,0;6.0726,-8.2578,0;-7.7722,-5.5229,0;-10.3909,1.9822,0;-3.4627,1.9822,0;.8617,-6.2834,0;4.3611,-12.2628,0;-8.653,-3.028,0;-.8675,.4974,0;6.0637,-5.2527,0;.8675,-3.2527,0;-5.1873,-3.0153,0;7.8032,-8.2502,0;7.8121,-11.2502,0;3.4656,-4.7527,0;-2.5936,-1.5077,0;2.6025,.4974,0;-6.9268,-.0178,0;4.3375,-8.2629,0;6.08,-11.2553,0;-9.5042,-5.5331,0;-3.4641,-.0102,0;4.3316,-3.2527,0;2.6158,5.0078,0;6.5019,-1.7693,0;3.9137,4.2571,0;1.3135,4.2648,0;5.2028,-2.518,0;6.5096,-.2699,0;3.9104,2.7526,0;1.3079,2.7603,0;3.9015,-1.7628,0;5.2094,.4872,0;6.4505,-12.7542,0;7.4505,-12.7513,0;6.9519,-13.2527,0;3.1054,1.496,0;2.1054,1.4989,0;3.2158,-.4374,0;3.7183,.4272,0;-9.147,-4.031,0;-8.1471,-4.0251,0;-1.9833,.4272,0;-1.4808,-.4374,0;5.4476,-4.3197,0;4.9476,-5.1857,0;-8.4089,1.4152,0;-8.9089,.5492,0;-5.4448,1.4152,0;-4.9448,.5492,0;2.3522,-7.7076,0;2.847,-6.8387,0;4.8493,-10.2599,0;3.8493,-10.2658,0;-9.7749,1.0492,0;-9.2749,1.9152,0;-4.0788,1.0492,0;-4.5788,1.9152,0;1.9781,-6.3438,0;1.4832,-7.2127,0;3.8552,-11.2658,0;4.8552,-11.2599,0;-7.5429,.9152,0;-8.0429,.0492,0;-5.8108,.0492,0;-6.3108,.9152,0;3.2211,-8.2025,0;3.716,-7.3335,0;4.8434,-9.2599,0;3.8434,-9.2658,0;8.3062,-9.2487,0;7.3062,-9.2517,0;1.4835,-4.1857,0;1.9835,-3.3197,0;-4.0715,-2.945,0;-4.574,-2.0805,0;7.3091,-10.2517,0;8.3091,-10.2487,0;2.8496,-3.8197,0;2.3496,-4.6857,0;-3.7095,-1.5779,0;-3.2069,-2.4425,0;-7.3407,-5.2703,0;-7.7692,-6.0229,0;-10.8239,1.7322,0;-10.3909,2.4822,0;-3.0297,1.7322,0;-3.4627,2.4822,0;.8587,-5.7834,0;.4302,-6.5359,0;3.9296,-12.5154,0;4.7956,-12.5103,0;-9.0874,-2.7806,0;-.869,.9974,0;6.4967,-5.0027,0;.4345,-3.5027,0;-5.1858,-3.5153,0;8.2355,-7.9989,0;8.2458,-11.4989,0;3.4656,-5.2527,0;-2.1599,-1.7564,0;
Duplicates	CHEMBL5186566_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p0.sdf