CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105462_p0_t0 (5668)

Formula C₄₆H₅₆N₁₂O₆

MW 873.03

InChIKey WZHKXNSOCOQYQX-TVTMNTKCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 125

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 18

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.92

logP 5.0838

PSA 300.89

MR 240.199

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.98946

PM7_Total_Energy_ev -10413.96303

PM7_Electronic_Energy_ev -145816.98866

PM7_Dipole_Debye 8.41365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 757.84

PM7_COSMO_Volue_cubic_ang 1080.75

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.2709423449612403

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)C(Cc6c[nH]cn6)N

Canonical_SMILES NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)N)C

InChI 1/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/f/h50,54-58H,49H2

InChI_3D 1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/t27-,34-,37-,38+,39+,40-/m0/s1

AuxInfo 1/1/N:32,1,4,5,2,3,6,7,37,38,10,11,8,9,12,13,39,40,33,34,35,36,14,15,16,17,42,20,21,22,25,18,19,46,23,24,41,43,44,45,26,27,31,29,28,30,52,53,51,48,49,50,47,55,54,57,58,56,59,60,64,62,61,63/E:(3,4)(11,12)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;;d8;d9;d10s11;d14s18;d15s19;d12s18;d13s19;d16;;;;;;;;s20;s21;s22;s25;;s37;s37;s38;s26s39;s27s32;s28s33;s29s34;s30s35;s31s36;d17s25;s16s17;s14s23;s15s24;s26;s40;s46;s28s41;s29s42;s30s43;s27s45;s31s44;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s57;s58;/rC:-7.1362,-7.308,0;;-4.7554,-1.5449,0;-6.931,-6.3292,0;-6.395,-7.9793,0;0,1.0058,0;-4.7554,-.5391,0;.868,-.4978,0;-3.8874,-2.0427,0;-5.975,-6.0186,0;-5.439,-7.6687,0;.868,1.5138,0;-3.8874,-.0311,0;3.2858,.5023,0;-1.4696,-1.0426,0;8.4012,-1.4106,0;9.7127,-2.3609,0;1.736,-.0012,0;-3.0194,-1.5461,0;-5.2241,-6.6868,0;2.6938,-.3125,0;-2.0616,-1.8574,0;1.736,1.0058,0;-3.0194,-.5391,0;8.0909,-2.3612,0;-1.4169,-9.1301,0;-.0529,-3.1857,0;-3.013,-7.0199,0;2.5924,-3.2369,0;-2.163,-4.7818,0;5.2377,-3.2881,0;1.2072,-3.8278,0;-4.2731,-6.3778,0;3.2345,-1.9769,0;-1.5209,-3.5217,0;7.1398,-2.6702,0;.1762,-7.561,0;1.1273,-7.2521,0;-.7748,-7.87,0;2.0784,-6.9431,0;-1.7259,-8.179,0;.8982,-2.8767,0;-3.322,-6.0689,0;3.5435,-2.9279,0;-1.2119,-4.4728,0;6.1887,-2.9792,0;8.9018,-2.9488,0;9.4014,-1.4059,0;2.6938,1.3169,0;-2.0616,-.228,0;-2.0861,-9.8732,0;3.0294,-6.6341,0;6.4977,-3.9302,0;-2.0349,-7.2279,0;1.8493,-2.5678,0;-2.3709,-5.7599,0;-.2608,-4.1638,0;4.4945,-2.619,0;-.4388,-9.338,0;-.796,-2.5165,0;-3.6822,-7.7631,0;2.3844,-4.2151,0;-2.9061,-4.1126,0;5.0297,-4.2663,0;-7.6117,-7.4625,0;-.4327,-.2506,0;-5.188,-1.7955,0;-7.3031,-5.9952,0;-6.4997,-8.4682,0;-.4337,1.2545,0;-5.1891,-.2903,0;.8677,-.9978,0;-3.8876,-2.5427,0;-5.8725,-5.5293,0;-5.0684,-8.0044,0;.868,2.0138,0;-3.8874,.4689,0;3.7858,.5023,0;-.9696,-1.0425,0;8.1066,-1.0066,0;10.1882,-2.5154,0;.7316,-3.9823,0;1.6827,-3.6733,0;1.3617,-4.3033,0;-4.4276,-5.9023,0;-4.1186,-6.8534,0;3.71,-1.8224,0;2.759,-2.1314,0;-1.9964,-3.6762,0;-1.0453,-3.3672,0;7.2943,-3.1457,0;6.9853,-2.1947,0;.3307,-8.0366,0;.0217,-7.0855,0;1.2818,-7.7276,0;.9728,-6.7765,0;-.6204,-8.3455,0;-.9293,-7.3945,0;2.2329,-7.4186,0;1.9239,-6.4676,0;-2.2015,-8.3335,0;.7437,-2.4012,0;-3.4765,-5.5933,0;3.698,-3.4035,0;-1.0574,-4.9483,0;6.0342,-2.5036,0;9.6942,-1.0005,0;2.8483,1.7924,0;-1.9071,.2476,0;-2.5752,-9.7692,0;-1.9316,-10.3487,0;3.401,-6.9687,0;3.1334,-6.1451,0;6.1631,-4.3018,0;6.9868,-4.0342,0;-1.7003,-6.8564,0;1.9533,-2.0787,0;-1.9994,-6.0945,0;.1107,-4.4984,0;4.5985,-2.1299,0;

Duplicates CHEMBL105462_p0_t0;CHEMBL273376_p0_t0;CHEMBL337618_p0_t0;CHEMBL433540_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t0.sdf

Formula	C₄₆H₅₆N₁₂O₆
MW	873.03
InChIKey	WZHKXNSOCOQYQX-TVTMNTKCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	125
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	18
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.92
logP	5.0838
PSA	300.89
MR	240.199
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.98946
PM7_Total_Energy_ev	-10413.96303
PM7_Electronic_Energy_ev	-145816.98866
PM7_Dipole_Debye	8.41365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	757.84
PM7_COSMO_Volue_cubic_ang	1080.75
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.2709423449612403
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)C(Cc6c[nH]cn6)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)N)C
InChI	1/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/f/h50,54-58H,49H2
InChI_3D	1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/t27-,34-,37-,38+,39+,40-/m0/s1
AuxInfo	1/1/N:32,1,4,5,2,3,6,7,37,38,10,11,8,9,12,13,39,40,33,34,35,36,14,15,16,17,42,20,21,22,25,18,19,46,23,24,41,43,44,45,26,27,31,29,28,30,52,53,51,48,49,50,47,55,54,57,58,56,59,60,64,62,61,63/E:(3,4)(11,12)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;;d8;d9;d10s11;d14s18;d15s19;d12s18;d13s19;d16;;;;;;;;s20;s21;s22;s25;;s37;s37;s38;s26s39;s27s32;s28s33;s29s34;s30s35;s31s36;d17s25;s16s17;s14s23;s15s24;s26;s40;s46;s28s41;s29s42;s30s43;s27s45;s31s44;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s57;s58;/rC:-7.1362,-7.308,0;;-4.7554,-1.5449,0;-6.931,-6.3292,0;-6.395,-7.9793,0;0,1.0058,0;-4.7554,-.5391,0;.868,-.4978,0;-3.8874,-2.0427,0;-5.975,-6.0186,0;-5.439,-7.6687,0;.868,1.5138,0;-3.8874,-.0311,0;3.2858,.5023,0;-1.4696,-1.0426,0;8.4012,-1.4106,0;9.7127,-2.3609,0;1.736,-.0012,0;-3.0194,-1.5461,0;-5.2241,-6.6868,0;2.6938,-.3125,0;-2.0616,-1.8574,0;1.736,1.0058,0;-3.0194,-.5391,0;8.0909,-2.3612,0;-1.4169,-9.1301,0;-.0529,-3.1857,0;-3.013,-7.0199,0;2.5924,-3.2369,0;-2.163,-4.7818,0;5.2377,-3.2881,0;1.2072,-3.8278,0;-4.2731,-6.3778,0;3.2345,-1.9769,0;-1.5209,-3.5217,0;7.1398,-2.6702,0;.1762,-7.561,0;1.1273,-7.2521,0;-.7748,-7.87,0;2.0784,-6.9431,0;-1.7259,-8.179,0;.8982,-2.8767,0;-3.322,-6.0689,0;3.5435,-2.9279,0;-1.2119,-4.4728,0;6.1887,-2.9792,0;8.9018,-2.9488,0;9.4014,-1.4059,0;2.6938,1.3169,0;-2.0616,-.228,0;-2.0861,-9.8732,0;3.0294,-6.6341,0;6.4977,-3.9302,0;-2.0349,-7.2279,0;1.8493,-2.5678,0;-2.3709,-5.7599,0;-.2608,-4.1638,0;4.4945,-2.619,0;-.4388,-9.338,0;-.796,-2.5165,0;-3.6822,-7.7631,0;2.3844,-4.2151,0;-2.9061,-4.1126,0;5.0297,-4.2663,0;-7.6117,-7.4625,0;-.4327,-.2506,0;-5.188,-1.7955,0;-7.3031,-5.9952,0;-6.4997,-8.4682,0;-.4337,1.2545,0;-5.1891,-.2903,0;.8677,-.9978,0;-3.8876,-2.5427,0;-5.8725,-5.5293,0;-5.0684,-8.0044,0;.868,2.0138,0;-3.8874,.4689,0;3.7858,.5023,0;-.9696,-1.0425,0;8.1066,-1.0066,0;10.1882,-2.5154,0;.7316,-3.9823,0;1.6827,-3.6733,0;1.3617,-4.3033,0;-4.4276,-5.9023,0;-4.1186,-6.8534,0;3.71,-1.8224,0;2.759,-2.1314,0;-1.9964,-3.6762,0;-1.0453,-3.3672,0;7.2943,-3.1457,0;6.9853,-2.1947,0;.3307,-8.0366,0;.0217,-7.0855,0;1.2818,-7.7276,0;.9728,-6.7765,0;-.6204,-8.3455,0;-.9293,-7.3945,0;2.2329,-7.4186,0;1.9239,-6.4676,0;-2.2015,-8.3335,0;.7437,-2.4012,0;-3.4765,-5.5933,0;3.698,-3.4035,0;-1.0574,-4.9483,0;6.0342,-2.5036,0;9.6942,-1.0005,0;2.8483,1.7924,0;-1.9071,.2476,0;-2.5752,-9.7692,0;-1.9316,-10.3487,0;3.401,-6.9687,0;3.1334,-6.1451,0;6.1631,-4.3018,0;6.9868,-4.0342,0;-1.7003,-6.8564,0;1.9533,-2.0787,0;-1.9994,-6.0945,0;.1107,-4.4984,0;4.5985,-2.1299,0;
Duplicates	CHEMBL105462_p0_t0;CHEMBL273376_p0_t0;CHEMBL337618_p0_t0;CHEMBL433540_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t0.sdf