CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02668 (2945)

Formula C₃₂H₃₇N₃O₅S

MW 575.72

InChIKey CUFQBQOBLVLKRF-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 4.4272

PSA 144.27

MR 165.127

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.3883

PM7_Total_Energy_ev -6642.61608

PM7_Electronic_Energy_ev -72223.47505

PM7_Dipole_Debye 2.21101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 524.96

PM7_COSMO_Volue_cubic_ang 705.32

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.585745887337986

OPENEYE_Name (4~{R})-3-[(2~{S},3~{S})-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-(o-tolylmethyl)thiazolidine-4-carboxamide

SMILES c1ccc(cc1)CC(C(C(=O)N2CSC(C2C(=O)NCc3ccccc3C)(C)C)O)NC(=O)c4cccc(c4C)O

Canonical_SMILES O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)[C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1

InChI 1/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/f/h33-34H

InChI_3D 1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,10,8,9,11,7,12,29,30,22,15,17,14,16,13,32,18,31,23,19,20,21,24,35,34,33,39,40,36,37,38,41/E:(3,4)(6,7)(12,13)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d13;d12s17;s13;;;;s20;s23;s15;s17;s24;s24;s14;s16;s21;s29s31;s21s22s23;s19s32;s20s30;d19;d20;d21;s18;s31;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s39;s40;/rC:8.0066,-.7955,0;7.6015,-1.7098,0;7.4221,.0159,0;-3.5964,-2.8883,0;-3.1915,-1.9739,0;4.435,-5.1896,0;4.3273,-4.1954,0;6.6016,-1.8137,0;6.4223,-.088,0;-3.0117,-3.6996,0;-2.1917,-1.8697,0;3.622,-5.7807,0;3.4148,-3.7863,0;6.007,-1.0034,0;-2.0119,-3.5954,0;-1.5969,-2.6799,0;2.6017,-4.3774,0;2.7012,-5.3776,0;3.3114,-2.7917,0;.1036,-.9946,0;2.0284,-1.417,0;1.3131,.9519,0;;-.3065,.9519,0;-1.4272,-4.4067,0;1.6893,-3.9683,0;-1.9057,.2411,0;-.8077,1.8172,0;5.0123,-1.1068,0;-.6022,-2.5763,0;3.023,-1.3136,0;4.0177,-1.2102,0;1.0014,0,0;4.1211,-2.2048,0;-.7059,-1.5817,0;2.3983,-2.3839,0;1.0168,-1.4022,0;1.6206,-2.33,0;1.8924,-5.9657,0;2.9197,-.3189,0;.5007,1.5426,0;8.5039,-.7438,0;7.8955,-2.1142,0;7.6266,.4721,0;-4.0937,-2.9401,0;-3.4856,-1.5696,0;4.8921,-5.3922,0;4.7317,-3.9014,0;6.3991,-2.2709,0;6.13,.3177,0;-3.2161,-4.1559,0;-1.9893,-1.4125,0;3.6759,-6.2778,0;1.5635,1.3847,0;1.7695,.7478,0;-.4893,-.1031,0;-1.8329,-4.699,0;-1.0216,-4.1143,0;-1.1349,-4.8123,0;1.4847,-4.4245,0;1.8938,-3.512,0;1.233,-3.7637,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;5.064,-1.6041,0;4.9606,-.6095,0;-.5504,-3.0736,0;-.1049,-2.5245,0;3.0747,-1.8109,0;3.966,-.7129,0;4.5776,-2.4087,0;-1.1625,-1.3779,0;1.9448,-6.4629,0;3.3245,-.0255,0;

Duplicates DB02668

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02668.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02668.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02668.sdf

Formula	C₃₂H₃₇N₃O₅S
MW	575.72
InChIKey	CUFQBQOBLVLKRF-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	4.4272
PSA	144.27
MR	165.127
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.3883
PM7_Total_Energy_ev	-6642.61608
PM7_Electronic_Energy_ev	-72223.47505
PM7_Dipole_Debye	2.21101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	524.96
PM7_COSMO_Volue_cubic_ang	705.32
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.585745887337986
OPENEYE_Name	(4~{R})-3-[(2~{S},3~{S})-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-(o-tolylmethyl)thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(C(C(=O)N2CSC(C2C(=O)NCc3ccccc3C)(C)C)O)NC(=O)c4cccc(c4C)O
Canonical_SMILES	O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)[C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1
InChI	1/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/f/h33-34H
InChI_3D	1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,10,8,9,11,7,12,29,30,22,15,17,14,16,13,32,18,31,23,19,20,21,24,35,34,33,39,40,36,37,38,41/E:(3,4)(6,7)(12,13)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d13;d12s17;s13;;;;s20;s23;s15;s17;s24;s24;s14;s16;s21;s29s31;s21s22s23;s19s32;s20s30;d19;d20;d21;s18;s31;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s39;s40;/rC:8.0066,-.7955,0;7.6015,-1.7098,0;7.4221,.0159,0;-3.5964,-2.8883,0;-3.1915,-1.9739,0;4.435,-5.1896,0;4.3273,-4.1954,0;6.6016,-1.8137,0;6.4223,-.088,0;-3.0117,-3.6996,0;-2.1917,-1.8697,0;3.622,-5.7807,0;3.4148,-3.7863,0;6.007,-1.0034,0;-2.0119,-3.5954,0;-1.5969,-2.6799,0;2.6017,-4.3774,0;2.7012,-5.3776,0;3.3114,-2.7917,0;.1036,-.9946,0;2.0284,-1.417,0;1.3131,.9519,0;;-.3065,.9519,0;-1.4272,-4.4067,0;1.6893,-3.9683,0;-1.9057,.2411,0;-.8077,1.8172,0;5.0123,-1.1068,0;-.6022,-2.5763,0;3.023,-1.3136,0;4.0177,-1.2102,0;1.0014,0,0;4.1211,-2.2048,0;-.7059,-1.5817,0;2.3983,-2.3839,0;1.0168,-1.4022,0;1.6206,-2.33,0;1.8924,-5.9657,0;2.9197,-.3189,0;.5007,1.5426,0;8.5039,-.7438,0;7.8955,-2.1142,0;7.6266,.4721,0;-4.0937,-2.9401,0;-3.4856,-1.5696,0;4.8921,-5.3922,0;4.7317,-3.9014,0;6.3991,-2.2709,0;6.13,.3177,0;-3.2161,-4.1559,0;-1.9893,-1.4125,0;3.6759,-6.2778,0;1.5635,1.3847,0;1.7695,.7478,0;-.4893,-.1031,0;-1.8329,-4.699,0;-1.0216,-4.1143,0;-1.1349,-4.8123,0;1.4847,-4.4245,0;1.8938,-3.512,0;1.233,-3.7637,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;5.064,-1.6041,0;4.9606,-.6095,0;-.5504,-3.0736,0;-.1049,-2.5245,0;3.0747,-1.8109,0;3.966,-.7129,0;4.5776,-2.4087,0;-1.1625,-1.3779,0;1.9448,-6.4629,0;3.3245,-.0255,0;
Duplicates	DB02668
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02668.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02668.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02668.sdf