CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104460_s0_p0 (4637)

Formula C₃₇H₄₆N₆O₄S

MW 670.87

InChIKey HTBDAWPIJDBOHN-VNNQSPJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.52

logP 4.82498

PSA 163.43

MR 199.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.13599

PM7_Total_Energy_ev -7640.17148

PM7_Electronic_Energy_ev -95202.57648

PM7_Dipole_Debye 11.54987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 573.69

PM7_COSMO_Volue_cubic_ang 878.63

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 3.2051163978868344

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S},3~{R})-2-[[2-[(4~{S})-1-[(4-cyanophenyl)methyl]-4,5-dihydroimidazol-4-yl]acetyl]amino]-3-methyl-pentyl]-(1-naphthylmethyl)amino]acetyl]amino]-4-methylsulfanyl-butanoic acid

SMILES C(#N)c1ccc(cc1)CN2C=NC(C2)CC(=O)NC(CN(Cc3cccc4c3cccc4)CC(=O)NC(C(=O)O)CCSC)C(C)CC

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)CN(Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)C[C@@H]1N=CN(C1)Cc1ccc(cc1)C#N

InChI 1/C37H46N6O4S/c1-4-26(2)34(41-35(44)18-31-22-43(25-39-31)20-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)21-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,25-26,31,33-34H,4,16-18,20-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/f/h40-41,46H

InChI_3D 1S/C37H46N6O4S/c1-4-26(2)34(41-35(44)18-31-22-43(25-39-31)20-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)21-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,25-26,31,33-34H,4,16-18,20-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/t26-,31+,33+,34-/m1/s1

AuxInfo 1/1/N:24,25,26,31,2,3,4,7,9,10,8,5,6,11,12,32,34,29,1,27,28,22,33,30,18,36,13,16,14,17,23,15,35,37,19,20,21,38,39,41,42,43,40,44,45,46,47,48/E:(12,13)(14,15)(46,47)/F:24,25,26,31,2,3,4,7,9,10,8,5,6,11,12,32,34,29,1,27,28,22,33,30,18,36,13,16,14,17,23,15,35,37,19,20,21,38,39,41,42,43,40,44,45,47,46,48/E:(12,13)(14,15)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2;s3;d4;s4;d5;s6;s1s5d6;d7s9;d8s14;s11d12;d10s15;;;;;;s22;;;;s16;s17;s19s23;s20;s24;;;s32;s21s32;s25s31;s33s36;t1;d18s23;s18s22s27;s20s35;s19s37;s28s30s33;d19;d20;d21;s21;s26s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s41;s42;s47;/rC:.7995,5.6011,0;-3.2672,-7.5005,0;-2.4546,-6.9079,0;-5.3129,-4.6917,0;1.6693,4.1049,0;-.0657,4.1023,0;-4.1808,-7.0926,0;-2.5557,-5.9074,0;-5.2045,-5.6907,0;-4.4995,-4.1001,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;-4.2907,-6.097,0;-3.4774,-5.5054,0;.8041,2.5907,0;-3.5779,-4.5076,0;1.6196,0,0;-.5845,-2.0502,0;-.1325,-4.1486,0;.4768,-6.4639,0;;.3065,-.9519,0;-2.4771,1.6396,0;-3.2644,-.4533,0;4.5371,-7.1809,0;.8057,1.5907,0;-2.7684,-3.9206,0;.4101,-1.9465,0;-1.0457,-3.741,0;-2.3734,.645,0;1.7975,-5.9583,0;-2.0625,-2.3389,0;2.7107,-6.3658,0;.8844,-5.5508,0;-2.2698,-.3497,0;-2.1661,-1.3443,0;.798,6.6011,0;1.3079,-.9519,0;.8072,.5907,0;-.0288,-5.1432,0;-1.1715,-1.2406,0;-1.9589,-3.3335,0;-.992,-2.9633,0;.6771,-3.5615,0;1.0639,-7.2735,0;-.5178,-6.5676,0;3.6239,-6.7734,0;-3.2147,-7.9977,0;-1.9981,-7.1118,0;-5.77,-4.4892,0;2.1016,4.3562,0;-.4987,4.3522,0;-4.5847,-7.3873,0;-2.1517,-5.6128,0;-5.6085,-5.9853,0;-4.5525,-3.6029,0;2.105,2.8517,0;-.4975,2.8477,0;2.0953,.1539,0;-.4569,-.2031,0;-.2506,.4327,0;-.1828,-1.055,0;-2.9744,1.5877,0;-1.9798,1.6914,0;-2.5289,2.1369,0;-3.2126,-.9506,0;-3.7617,-.5051,0;-3.3162,.044,0;4.7409,-6.7243,0;4.3333,-7.6375,0;4.9937,-7.3847,0;1.3057,1.5915,0;.3057,1.5899,0;-2.4749,-4.3253,0;-3.0619,-3.5158,0;.9075,-1.8947,0;.462,-2.4438,0;-.8419,-3.2845,0;-1.2494,-4.1976,0;-1.8761,.6968,0;-2.8708,.5931,0;2.0013,-5.5017,0;1.5938,-6.4149,0;-2.5598,-2.3907,0;-1.5652,-2.2871,0;2.9145,-5.9092,0;2.507,-6.8224,0;1.0881,-5.0942,0;-1.7725,-.2978,0;-2.6635,-1.3961,0;-.4336,-5.4367,0;-.9678,-.784,0;-.7216,-7.0242,0;

Duplicates CHEMBL104460_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p0.sdf

Formula	C₃₇H₄₆N₆O₄S
MW	670.87
InChIKey	HTBDAWPIJDBOHN-VNNQSPJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.52
logP	4.82498
PSA	163.43
MR	199.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.13599
PM7_Total_Energy_ev	-7640.17148
PM7_Electronic_Energy_ev	-95202.57648
PM7_Dipole_Debye	11.54987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	573.69
PM7_COSMO_Volue_cubic_ang	878.63
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	3.2051163978868344
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S},3~{R})-2-[[2-[(4~{S})-1-[(4-cyanophenyl)methyl]-4,5-dihydroimidazol-4-yl]acetyl]amino]-3-methyl-pentyl]-(1-naphthylmethyl)amino]acetyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	C(#N)c1ccc(cc1)CN2C=NC(C2)CC(=O)NC(CN(Cc3cccc4c3cccc4)CC(=O)NC(C(=O)O)CCSC)C(C)CC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)CN(Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)C[C@@H]1N=CN(C1)Cc1ccc(cc1)C#N
InChI	1/C37H46N6O4S/c1-4-26(2)34(41-35(44)18-31-22-43(25-39-31)20-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)21-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,25-26,31,33-34H,4,16-18,20-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/f/h40-41,46H
InChI_3D	1S/C37H46N6O4S/c1-4-26(2)34(41-35(44)18-31-22-43(25-39-31)20-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)21-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,25-26,31,33-34H,4,16-18,20-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/t26-,31+,33+,34-/m1/s1
AuxInfo	1/1/N:24,25,26,31,2,3,4,7,9,10,8,5,6,11,12,32,34,29,1,27,28,22,33,30,18,36,13,16,14,17,23,15,35,37,19,20,21,38,39,41,42,43,40,44,45,46,47,48/E:(12,13)(14,15)(46,47)/F:24,25,26,31,2,3,4,7,9,10,8,5,6,11,12,32,34,29,1,27,28,22,33,30,18,36,13,16,14,17,23,15,35,37,19,20,21,38,39,41,42,43,40,44,45,47,46,48/E:(12,13)(14,15)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2;s3;d4;s4;d5;s6;s1s5d6;d7s9;d8s14;s11d12;d10s15;;;;;;s22;;;;s16;s17;s19s23;s20;s24;;;s32;s21s32;s25s31;s33s36;t1;d18s23;s18s22s27;s20s35;s19s37;s28s30s33;d19;d20;d21;s21;s26s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s41;s42;s47;/rC:.7995,5.6011,0;-3.2672,-7.5005,0;-2.4546,-6.9079,0;-5.3129,-4.6917,0;1.6693,4.1049,0;-.0657,4.1023,0;-4.1808,-7.0926,0;-2.5557,-5.9074,0;-5.2045,-5.6907,0;-4.4995,-4.1001,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;-4.2907,-6.097,0;-3.4774,-5.5054,0;.8041,2.5907,0;-3.5779,-4.5076,0;1.6196,0,0;-.5845,-2.0502,0;-.1325,-4.1486,0;.4768,-6.4639,0;;.3065,-.9519,0;-2.4771,1.6396,0;-3.2644,-.4533,0;4.5371,-7.1809,0;.8057,1.5907,0;-2.7684,-3.9206,0;.4101,-1.9465,0;-1.0457,-3.741,0;-2.3734,.645,0;1.7975,-5.9583,0;-2.0625,-2.3389,0;2.7107,-6.3658,0;.8844,-5.5508,0;-2.2698,-.3497,0;-2.1661,-1.3443,0;.798,6.6011,0;1.3079,-.9519,0;.8072,.5907,0;-.0288,-5.1432,0;-1.1715,-1.2406,0;-1.9589,-3.3335,0;-.992,-2.9633,0;.6771,-3.5615,0;1.0639,-7.2735,0;-.5178,-6.5676,0;3.6239,-6.7734,0;-3.2147,-7.9977,0;-1.9981,-7.1118,0;-5.77,-4.4892,0;2.1016,4.3562,0;-.4987,4.3522,0;-4.5847,-7.3873,0;-2.1517,-5.6128,0;-5.6085,-5.9853,0;-4.5525,-3.6029,0;2.105,2.8517,0;-.4975,2.8477,0;2.0953,.1539,0;-.4569,-.2031,0;-.2506,.4327,0;-.1828,-1.055,0;-2.9744,1.5877,0;-1.9798,1.6914,0;-2.5289,2.1369,0;-3.2126,-.9506,0;-3.7617,-.5051,0;-3.3162,.044,0;4.7409,-6.7243,0;4.3333,-7.6375,0;4.9937,-7.3847,0;1.3057,1.5915,0;.3057,1.5899,0;-2.4749,-4.3253,0;-3.0619,-3.5158,0;.9075,-1.8947,0;.462,-2.4438,0;-.8419,-3.2845,0;-1.2494,-4.1976,0;-1.8761,.6968,0;-2.8708,.5931,0;2.0013,-5.5017,0;1.5938,-6.4149,0;-2.5598,-2.3907,0;-1.5652,-2.2871,0;2.9145,-5.9092,0;2.507,-6.8224,0;1.0881,-5.0942,0;-1.7725,-.2978,0;-2.6635,-1.3961,0;-.4336,-5.4367,0;-.9678,-.784,0;-.7216,-7.0242,0;
Duplicates	CHEMBL104460_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p0.sdf