CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188244_s0_p7 (2530208)

Formula C₃₆H₆₁N₁₅O₆

MW 799.98

InChIKey UUDXTFLGGDWHLA-IWMVRDLANA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 118

Number_Heavy_Atoms 57

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 31

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 21

HB_Donor 11

HB_Acceptor 4

OpenEye_HB_Donors 23

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -2.96

logP 5.4961

PSA 379.11

MR 218.139

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 586.9667

PM7_Total_Energy_ev -9777.74434

PM7_Electronic_Energy_ev -112299.71186

PM7_Dipole_Debye 17.04871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.729

PM7_LUMO_Energy_ev -7.91

PM7_COSMO_Area_square_ang 844.68

PM7_COSMO_Volue_cubic_ang 992.12

PM7_Electron_Affinity_ev 7.91

PM7_Ionization_Energy_ev 15.729

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -11.8195

PM7_Electronigativity_ev 11.8195

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 17.866809086839748

OPENEYE_Name [amino-[[(4~{S})-4-[[2-[4-[[[amino(azaniumylidene)methyl]amino]methyl]phenyl]acetyl]amino]-5-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]oxy-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]butyl]carbamoyl]-2,2-dimethyl-propyl]amino]-5-oxo-pentoxy]amino]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C(CCCONC(=[NH2+])N)NC(=O)C(C(C)(C)C)NC(=O)C(CCCONC(=[NH2+])N)NC(=O)Cc2ccc(cc2)CNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NOCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCCONC(=[NH2])N)NC(=O)Cc1ccc(cc1)CNC(=[NH2])N

InChI 1/C36H57N15O6/c1-36(2,3)28(32(55)48-25(6-4-16-56-50-34(41)42)30(53)45-19-23-12-14-24(15-13-23)29(37)38)49-31(54)26(7-5-17-57-51-35(43)44)47-27(52)18-21-8-10-22(11-9-21)20-46-33(39)40/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,45,53)(H,47,52)(H,48,55)(H,49,54)(H4,39,40,46)(H4,41,42,50)(H4,43,44,51)/p+4/fC36H61N15O6/h45-51H,37-44H2/q+4

InChI_3D 1S/C36H61N15O6/c1-36(2,3)28(32(55)48-25(6-4-16-56-50-34(41)42)30(53)45-19-23-12-14-24(15-13-23)29(37)38)49-31(54)26(7-5-17-57-51-35(43)44)47-27(52)18-21-8-10-22(11-9-21)20-46-33(39)40/h8-15,25-26,28,46,50-51H,4-7,16-20,37-44H2,1-3H3,(H,45,53)(H,47,52)(H,48,55)(H,49,54)/t25-,26-,28+/m0/s1

AuxInfo 1/1/N:21,22,23,27,28,29,30,5,6,7,8,3,4,1,2,31,32,24,25,26,10,12,11,9,33,34,14,35,13,15,16,17,18,19,20,36,37,41,38,42,39,43,40,44,45,49,46,47,48,50,51,52,53,54,55,56,57/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)(37,38)(39,40)(41,42)(43,44)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;;s10s14;s11;s12;;;s27;s28;s27;s28;s15s29;s16s30;s17;s21s22s23s35;d13;d18;d19;d20;s13;s18;s19;s20;s15s25;s14s34;s17s33;s16s35;s18s26;s19;s20;d14;d15;d16;d17;s31s50;s32s51;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;s37;s38;s39;s40;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.1314,11.4372,0;1.634,10.5697,0;.634,12.3077,0;2.1366,11.4402,0;;.634,10.5726,0;0,2.0104,0;1.6392,12.3136,0;0,-1.75,0;-.366,8.8405,0;.866,4.5104,0;.5,6.6085,0;1.7321,5.7425,0;2.1392,14.9117,0;6.9282,2.0104,0;-4.2321,4.1444,0;3.232,8.3405,0;3.5981,6.9745,0;1.866,7.9745,0;.134,9.7066,0;0,3.0104,0;2.1392,13.1797,0;3.4641,3.0104,0;-1.7321,6.7424,0;2.5981,3.5104,0;-1.2321,7.6085,0;4.3301,2.5104,0;-2.2321,5.8764,0;1.7321,4.0104,0;-.366,7.1085,0;2.232,6.6085,0;2.732,7.4745,0;-.866,-2.25,0;1.1392,14.9117,0;7.7942,2.5104,0;-5.2321,4.1444,0;.866,-2.25,0;2.6392,15.7777,0;6.9282,1.0104,0;-3.7321,3.2783,0;0,4.0104,0;.134,7.9745,0;2.2321,4.8764,0;1.366,7.1085,0;2.6392,14.0457,0;6.0622,2.5104,0;-3.7321,5.0104,0;-1.366,8.8405,0;.866,5.5104,0;.5,5.6085,0;.7321,5.7425,0;5.1962,2.0104,0;-2.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.3686,11.4364,0;1.8834,10.1363,0;.3828,12.74,0;2.6366,11.4387,0;2.799,8.5905,0;3.6651,8.0905,0;3.482,8.7735,0;3.3481,6.5415,0;3.8481,7.4075,0;4.0311,6.7245,0;1.616,7.5415,0;2.116,8.4075,0;1.433,8.2245,0;-.299,9.9566,0;.567,9.4566,0;.5,3.0104,0;-.5,3.0104,0;1.7062,13.4297,0;2.5722,12.9297,0;3.7141,3.4434,0;3.2141,2.5774,0;-1.299,6.4924,0;-2.1651,6.9924,0;2.3481,3.0774,0;2.8481,3.9434,0;-1.6651,7.8585,0;-.9821,8.0415,0;4.0801,2.0774,0;4.5801,2.9434,0;-1.799,5.6264,0;-2.6651,6.1264,0;1.4821,3.5774,0;-.616,6.6755,0;2.6651,6.3585,0;-.866,-2.75,0;.8892,14.4787,0;7.7942,3.0104,0;-5.4821,3.7114,0;1.299,-2,0;.866,-2.75,0;2.3892,16.2108,0;3.1392,15.7777,0;7.3612,.7604,0;6.4952,.7604,0;-3.9821,2.8453,0;-3.2321,3.2783,0;-.433,4.2604,0;.634,7.9745,0;2.7321,4.8764,0;1.366,7.6085,0;3.1392,14.0457,0;6.0622,3.0104,0;-3.9821,5.4434,0;-1.299,-2,0;.8892,15.3447,0;8.2272,2.2604,0;-5.4821,4.5774,0;

Duplicates CHEMBL5188244_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p7.sdf

Formula	C₃₆H₆₁N₁₅O₆
MW	799.98
InChIKey	UUDXTFLGGDWHLA-IWMVRDLANA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	118
Number_Heavy_Atoms	57
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	31
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	21
HB_Donor	11
HB_Acceptor	4
OpenEye_HB_Donors	23
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-2.96
logP	5.4961
PSA	379.11
MR	218.139
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	586.9667
PM7_Total_Energy_ev	-9777.74434
PM7_Electronic_Energy_ev	-112299.71186
PM7_Dipole_Debye	17.04871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.729
PM7_LUMO_Energy_ev	-7.91
PM7_COSMO_Area_square_ang	844.68
PM7_COSMO_Volue_cubic_ang	992.12
PM7_Electron_Affinity_ev	7.91
PM7_Ionization_Energy_ev	15.729
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-11.8195
PM7_Electronigativity_ev	11.8195
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	17.866809086839748
OPENEYE_Name	[amino-[[(4~{S})-4-[[2-[4-[[[amino(azaniumylidene)methyl]amino]methyl]phenyl]acetyl]amino]-5-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]oxy-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]butyl]carbamoyl]-2,2-dimethyl-propyl]amino]-5-oxo-pentoxy]amino]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C(CCCONC(=[NH2+])N)NC(=O)C(C(C)(C)C)NC(=O)C(CCCONC(=[NH2+])N)NC(=O)Cc2ccc(cc2)CNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NOCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCCONC(=[NH2])N)NC(=O)Cc1ccc(cc1)CNC(=[NH2])N
InChI	1/C36H57N15O6/c1-36(2,3)28(32(55)48-25(6-4-16-56-50-34(41)42)30(53)45-19-23-12-14-24(15-13-23)29(37)38)49-31(54)26(7-5-17-57-51-35(43)44)47-27(52)18-21-8-10-22(11-9-21)20-46-33(39)40/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,45,53)(H,47,52)(H,48,55)(H,49,54)(H4,39,40,46)(H4,41,42,50)(H4,43,44,51)/p+4/fC36H61N15O6/h45-51H,37-44H2/q+4
InChI_3D	1S/C36H61N15O6/c1-36(2,3)28(32(55)48-25(6-4-16-56-50-34(41)42)30(53)45-19-23-12-14-24(15-13-23)29(37)38)49-31(54)26(7-5-17-57-51-35(43)44)47-27(52)18-21-8-10-22(11-9-21)20-46-33(39)40/h8-15,25-26,28,46,50-51H,4-7,16-20,37-44H2,1-3H3,(H,45,53)(H,47,52)(H,48,55)(H,49,54)/t25-,26-,28+/m0/s1
AuxInfo	1/1/N:21,22,23,27,28,29,30,5,6,7,8,3,4,1,2,31,32,24,25,26,10,12,11,9,33,34,14,35,13,15,16,17,18,19,20,36,37,41,38,42,39,43,40,44,45,49,46,47,48,50,51,52,53,54,55,56,57/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)(37,38)(39,40)(41,42)(43,44)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;;s10s14;s11;s12;;;s27;s28;s27;s28;s15s29;s16s30;s17;s21s22s23s35;d13;d18;d19;d20;s13;s18;s19;s20;s15s25;s14s34;s17s33;s16s35;s18s26;s19;s20;d14;d15;d16;d17;s31s50;s32s51;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;s37;s38;s39;s40;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.1314,11.4372,0;1.634,10.5697,0;.634,12.3077,0;2.1366,11.4402,0;;.634,10.5726,0;0,2.0104,0;1.6392,12.3136,0;0,-1.75,0;-.366,8.8405,0;.866,4.5104,0;.5,6.6085,0;1.7321,5.7425,0;2.1392,14.9117,0;6.9282,2.0104,0;-4.2321,4.1444,0;3.232,8.3405,0;3.5981,6.9745,0;1.866,7.9745,0;.134,9.7066,0;0,3.0104,0;2.1392,13.1797,0;3.4641,3.0104,0;-1.7321,6.7424,0;2.5981,3.5104,0;-1.2321,7.6085,0;4.3301,2.5104,0;-2.2321,5.8764,0;1.7321,4.0104,0;-.366,7.1085,0;2.232,6.6085,0;2.732,7.4745,0;-.866,-2.25,0;1.1392,14.9117,0;7.7942,2.5104,0;-5.2321,4.1444,0;.866,-2.25,0;2.6392,15.7777,0;6.9282,1.0104,0;-3.7321,3.2783,0;0,4.0104,0;.134,7.9745,0;2.2321,4.8764,0;1.366,7.1085,0;2.6392,14.0457,0;6.0622,2.5104,0;-3.7321,5.0104,0;-1.366,8.8405,0;.866,5.5104,0;.5,5.6085,0;.7321,5.7425,0;5.1962,2.0104,0;-2.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.3686,11.4364,0;1.8834,10.1363,0;.3828,12.74,0;2.6366,11.4387,0;2.799,8.5905,0;3.6651,8.0905,0;3.482,8.7735,0;3.3481,6.5415,0;3.8481,7.4075,0;4.0311,6.7245,0;1.616,7.5415,0;2.116,8.4075,0;1.433,8.2245,0;-.299,9.9566,0;.567,9.4566,0;.5,3.0104,0;-.5,3.0104,0;1.7062,13.4297,0;2.5722,12.9297,0;3.7141,3.4434,0;3.2141,2.5774,0;-1.299,6.4924,0;-2.1651,6.9924,0;2.3481,3.0774,0;2.8481,3.9434,0;-1.6651,7.8585,0;-.9821,8.0415,0;4.0801,2.0774,0;4.5801,2.9434,0;-1.799,5.6264,0;-2.6651,6.1264,0;1.4821,3.5774,0;-.616,6.6755,0;2.6651,6.3585,0;-.866,-2.75,0;.8892,14.4787,0;7.7942,3.0104,0;-5.4821,3.7114,0;1.299,-2,0;.866,-2.75,0;2.3892,16.2108,0;3.1392,15.7777,0;7.3612,.7604,0;6.4952,.7604,0;-3.9821,2.8453,0;-3.2321,3.2783,0;-.433,4.2604,0;.634,7.9745,0;2.7321,4.8764,0;1.366,7.6085,0;3.1392,14.0457,0;6.0622,3.0104,0;-3.9821,5.4434,0;-1.299,-2,0;.8892,15.3447,0;8.2272,2.2604,0;-5.4821,4.5774,0;
Duplicates	CHEMBL5188244_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p7.sdf