CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108161 (8727)

Formula C₃₂H₃₃N₃O₃S

MW 539.69

InChIKey PIOCNQRIEVKMPV-ILRXXERZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.65

logP 6.5908

PSA 107.83

MR 159.407

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.73566

PM7_Total_Energy_ev -5996.73021

PM7_Electronic_Energy_ev -62195.6659

PM7_Dipole_Debye 5.1329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 508.3

PM7_COSMO_Volue_cubic_ang 678.58

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.5701946584488957

OPENEYE_Name (2~{S})-2-[[4-[[benzyl(3-pyridyl)amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid

SMILES c1ccc(cc1)CN(c2cccnc2)Cc3ccc(c(c3)c4ccccc4C)C(=O)NC(C(=O)O)CCSC

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)c1ccc(cc1c1ccccc1C)CN(c1cccnc1)Cc1ccccc1

InChI 1/C32H33N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h3-15,17,19-20,30H,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/f/h34,37H

InChI_3D 1S/C32H33N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h3-15,17,19-20,30H,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1

AuxInfo 1/1/N:26,27,1,3,4,5,2,6,11,9,10,13,7,12,8,30,15,31,14,16,28,29,22,20,21,23,17,19,18,32,24,25,33,34,35,36,37,38,39/E:(4,5)(10,11)(37,38)/F:26,27,1,3,4,5,2,6,11,9,10,13,7,12,8,30,15,31,14,16,28,29,22,20,21,23,17,19,18,32,24,25,33,34,35,36,38,37,39/E:(4,5)(10,11)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s3;d4;s5;d8;d6;;s6;;d7;s14s17;s8d18;d9s10;s12d14;d11s17;s13d16;s19;;s22;;s20;s21;;s30;s25s30;d15s16;s24s32;s23s28s29;d24;d25;s25;s27s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s38;/rC:5.2088,1.9964,0;-.8689,-5.5206,0;5.2103,.9964,0;4.3449,2.5002,0;-1.7378,-5.0257,0;-.8675,.4975,0;-.0029,-5.0206,0;2.5952,-3.5179,0;4.339,.495,0;3.4737,1.9988,0;-1.7408,-4.0205,0;2.5967,-2.5127,0;;.8617,-2.5102,0;-.8675,1.5027,0;.8675,1.5027,0;-.0058,-4.0154,0;.8602,-3.5154,0;1.727,-4.0142,0;3.4663,.9937,0;1.7299,-2.0038,0;-.8748,-3.5103,0;.8675,.4975,0;1.7244,-5.7641,0;2.5868,-8.2654,0;-.8778,-2.5103,0;6.5883,-7.2712,0;2.5995,.495,0;1.7313,-1.0038,0;3.5883,-7.2669,0;4.5883,-7.2683,0;2.5883,-7.2654,0;0,2.0104,0;2.5897,-6.2654,0;1.7328,-.0038,0;.8577,-6.2629,0;1.7201,-8.7641,0;3.4521,-8.7667,0;5.5883,-7.2698,0;5.6422,2.2458,0;-.8674,-6.0206,0;5.6433,.7464,0;4.3464,3.0002,0;-2.1698,-5.2776,0;-1.3001,.2469,0;.4305,-5.2699,0;3.0275,-3.7692,0;4.3398,-.005,0;3.0418,2.2508,0;-2.1753,-3.7731,0;3.0308,-2.2646,0;0,-.5,0;.4283,-2.2608,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.3778,-2.5088,0;-1.3778,-2.5117,0;-.8792,-2.0103,0;6.589,-6.7712,0;6.5876,-7.7712,0;7.0883,-7.2719,0;2.8489,.0616,0;2.3502,.9284,0;1.2313,-1.003,0;2.2313,-1.0045,0;3.5876,-7.7669,0;3.589,-6.7669,0;4.589,-6.7683,0;4.5876,-7.7683,0;2.0883,-7.2647,0;3.0231,-6.016,0;3.4514,-9.2667,0;

Duplicates CHEMBL108161

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108161.sdf

Formula	C₃₂H₃₃N₃O₃S
MW	539.69
InChIKey	PIOCNQRIEVKMPV-ILRXXERZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.65
logP	6.5908
PSA	107.83
MR	159.407
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.73566
PM7_Total_Energy_ev	-5996.73021
PM7_Electronic_Energy_ev	-62195.6659
PM7_Dipole_Debye	5.1329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	508.3
PM7_COSMO_Volue_cubic_ang	678.58
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.5701946584488957
OPENEYE_Name	(2~{S})-2-[[4-[[benzyl(3-pyridyl)amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	c1ccc(cc1)CN(c2cccnc2)Cc3ccc(c(c3)c4ccccc4C)C(=O)NC(C(=O)O)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)c1ccc(cc1c1ccccc1C)CN(c1cccnc1)Cc1ccccc1
InChI	1/C32H33N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h3-15,17,19-20,30H,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/f/h34,37H
InChI_3D	1S/C32H33N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h3-15,17,19-20,30H,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1
AuxInfo	1/1/N:26,27,1,3,4,5,2,6,11,9,10,13,7,12,8,30,15,31,14,16,28,29,22,20,21,23,17,19,18,32,24,25,33,34,35,36,37,38,39/E:(4,5)(10,11)(37,38)/F:26,27,1,3,4,5,2,6,11,9,10,13,7,12,8,30,15,31,14,16,28,29,22,20,21,23,17,19,18,32,24,25,33,34,35,36,38,37,39/E:(4,5)(10,11)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s3;d4;s5;d8;d6;;s6;;d7;s14s17;s8d18;d9s10;s12d14;d11s17;s13d16;s19;;s22;;s20;s21;;s30;s25s30;d15s16;s24s32;s23s28s29;d24;d25;s25;s27s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s38;/rC:5.2088,1.9964,0;-.8689,-5.5206,0;5.2103,.9964,0;4.3449,2.5002,0;-1.7378,-5.0257,0;-.8675,.4975,0;-.0029,-5.0206,0;2.5952,-3.5179,0;4.339,.495,0;3.4737,1.9988,0;-1.7408,-4.0205,0;2.5967,-2.5127,0;;.8617,-2.5102,0;-.8675,1.5027,0;.8675,1.5027,0;-.0058,-4.0154,0;.8602,-3.5154,0;1.727,-4.0142,0;3.4663,.9937,0;1.7299,-2.0038,0;-.8748,-3.5103,0;.8675,.4975,0;1.7244,-5.7641,0;2.5868,-8.2654,0;-.8778,-2.5103,0;6.5883,-7.2712,0;2.5995,.495,0;1.7313,-1.0038,0;3.5883,-7.2669,0;4.5883,-7.2683,0;2.5883,-7.2654,0;0,2.0104,0;2.5897,-6.2654,0;1.7328,-.0038,0;.8577,-6.2629,0;1.7201,-8.7641,0;3.4521,-8.7667,0;5.5883,-7.2698,0;5.6422,2.2458,0;-.8674,-6.0206,0;5.6433,.7464,0;4.3464,3.0002,0;-2.1698,-5.2776,0;-1.3001,.2469,0;.4305,-5.2699,0;3.0275,-3.7692,0;4.3398,-.005,0;3.0418,2.2508,0;-2.1753,-3.7731,0;3.0308,-2.2646,0;0,-.5,0;.4283,-2.2608,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.3778,-2.5088,0;-1.3778,-2.5117,0;-.8792,-2.0103,0;6.589,-6.7712,0;6.5876,-7.7712,0;7.0883,-7.2719,0;2.8489,.0616,0;2.3502,.9284,0;1.2313,-1.003,0;2.2313,-1.0045,0;3.5876,-7.7669,0;3.589,-6.7669,0;4.589,-6.7683,0;4.5876,-7.7683,0;2.0883,-7.2647,0;3.0231,-6.016,0;3.4514,-9.2667,0;
Duplicates	CHEMBL108161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108161.sdf