CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190175 (2532347)

Formula C₃₂H₄₀N₄O₅S

MW 592.75

InChIKey GLWOKKNVKUVAET-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 4.8465

PSA 160.1

MR 167.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.93104

PM7_Total_Energy_ev -6870.05853

PM7_Electronic_Energy_ev -74170.62127

PM7_Dipole_Debye 2.99353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 567.18

PM7_COSMO_Volue_cubic_ang 731.84

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.932824197530864

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-3-(4-hydroxyphenyl)-1-[4-(4-methylthiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(CCc3ccc(cc3)O)NC(=O)C4CC(CN4C(=O)C(C(C)(C)C)NC(=O)C)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)CCc1ccc(cc1)O

InChI 1/C32H40N4O5S/c1-19-28(42-18-33-19)23-11-9-22(10-12-23)26(15-8-21-6-13-24(38)14-7-21)35-30(40)27-16-25(39)17-36(27)31(41)29(32(3,4)5)34-20(2)37/h6-7,9-14,18,25-27,29,38-39H,8,15-17H2,1-5H3,(H,34,37)(H,35,40)/f/h34-35H

InChI_3D 1S/C32H40N4O5S/c1-19-28(42-18-33-19)23-11-9-22(10-12-23)26(15-8-21-6-13-24(38)14-7-21)35-30(40)27-16-25(39)17-36(27)31(41)29(32(3,4)5)34-20(2)37/h6-7,9-14,18,25-27,29,38-39H,8,15-17H2,1-5H3,(H,34,37)(H,35,40)/t25-,26+,27+,29-/m1/s1

AuxInfo 1/1/N:23,24,25,26,27,5,6,28,3,4,1,2,7,8,29,19,20,9,15,18,11,12,10,13,22,30,21,14,31,16,17,32,33,36,35,34,39,40,41,37,38,42/E:(3,4,5)(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;s10;d14;;;;;;s16s19;s19s20;s15;s18;;;;s11;s28;s12s29;s17;s25s26s27s31;d9s15;s17s20s21;s16s30;s18s31;d16;d17;d18;s13;s22;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s35;s36;s40;s41;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;-4.3755,-1.4048,0;-6.0257,-.8693,0;-4.6857,-2.3609,0;-6.336,-1.8254,0;1.3131,.9519,0;-1.2577,1.2606,0;-5.047,-.6638,0;-3.1699,1.8811,0;-5.6676,-2.5761,0;-.3065,.9519,0;;-4.4819,3.8838,0;-4.8179,6.4976,0;-2.9665,8.0156,0;-3.2604,4.4267,0;-3.0905,6.0398,0;-4.1732,4.8349,0;-2.591,5.1717,0;-.5889,-.8082,0;-1.9878,7.8102,0;-6.5698,7.8871,0;-5.7965,6.703,0;-5.3856,8.6604,0;-4.7384,.2874,0;-4.4297,1.2385,0;-4.1211,2.1897,0;-4.6124,7.4762,0;-5.5911,7.6817,0;1.0014,0,0;-4.0731,5.8303,0;-3.8124,3.1409,0;-3.6338,7.2708,0;-5.4599,3.6755,0;-5.7682,6.1862,0;-3.2779,8.9659,0;-5.9762,-3.5272,0;-1.1746,6.1994,0;.5007,1.5426,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;-3.8866,-1.2999,0;-6.3599,-.4973,0;-4.3499,-2.7314,0;-6.8253,-1.9281,0;1.7888,1.1058,0;-2.8559,4.1329,0;-3.5107,3.9939,0;-3.245,6.5153,0;-2.6336,6.2428,0;-4.6625,4.9377,0;-2.2564,4.8002,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.8851,8.2995,0;-1.4985,7.7074,0;-2.0906,7.3208,0;-6.467,8.3765,0;-6.6725,7.3978,0;-7.0591,7.9899,0;-6.2859,6.8057,0;-5.3072,6.6003,0;-5.8993,6.2137,0;-4.8963,8.5576,0;-5.875,8.7631,0;-5.2829,9.1497,0;-5.214,.4417,0;-4.2628,.133,0;-4.9053,1.3929,0;-3.9542,1.0842,0;-4.5967,2.344,0;-4.5097,7.9656,0;-3.3234,3.245,0;-3.4781,6.7956,0;-5.6415,-3.8987,0;-.7179,5.9958,0;

Duplicates CHEMBL5190175

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190175.sdf

Formula	C₃₂H₄₀N₄O₅S
MW	592.75
InChIKey	GLWOKKNVKUVAET-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	4.8465
PSA	160.1
MR	167.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.93104
PM7_Total_Energy_ev	-6870.05853
PM7_Electronic_Energy_ev	-74170.62127
PM7_Dipole_Debye	2.99353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	567.18
PM7_COSMO_Volue_cubic_ang	731.84
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.932824197530864
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-3-(4-hydroxyphenyl)-1-[4-(4-methylthiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(CCc3ccc(cc3)O)NC(=O)C4CC(CN4C(=O)C(C(C)(C)C)NC(=O)C)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)CCc1ccc(cc1)O
InChI	1/C32H40N4O5S/c1-19-28(42-18-33-19)23-11-9-22(10-12-23)26(15-8-21-6-13-24(38)14-7-21)35-30(40)27-16-25(39)17-36(27)31(41)29(32(3,4)5)34-20(2)37/h6-7,9-14,18,25-27,29,38-39H,8,15-17H2,1-5H3,(H,34,37)(H,35,40)/f/h34-35H
InChI_3D	1S/C32H40N4O5S/c1-19-28(42-18-33-19)23-11-9-22(10-12-23)26(15-8-21-6-13-24(38)14-7-21)35-30(40)27-16-25(39)17-36(27)31(41)29(32(3,4)5)34-20(2)37/h6-7,9-14,18,25-27,29,38-39H,8,15-17H2,1-5H3,(H,34,37)(H,35,40)/t25-,26+,27+,29-/m1/s1
AuxInfo	1/1/N:23,24,25,26,27,5,6,28,3,4,1,2,7,8,29,19,20,9,15,18,11,12,10,13,22,30,21,14,31,16,17,32,33,36,35,34,39,40,41,37,38,42/E:(3,4,5)(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;s10;d14;;;;;;s16s19;s19s20;s15;s18;;;;s11;s28;s12s29;s17;s25s26s27s31;d9s15;s17s20s21;s16s30;s18s31;d16;d17;d18;s13;s22;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s35;s36;s40;s41;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;-4.3755,-1.4048,0;-6.0257,-.8693,0;-4.6857,-2.3609,0;-6.336,-1.8254,0;1.3131,.9519,0;-1.2577,1.2606,0;-5.047,-.6638,0;-3.1699,1.8811,0;-5.6676,-2.5761,0;-.3065,.9519,0;;-4.4819,3.8838,0;-4.8179,6.4976,0;-2.9665,8.0156,0;-3.2604,4.4267,0;-3.0905,6.0398,0;-4.1732,4.8349,0;-2.591,5.1717,0;-.5889,-.8082,0;-1.9878,7.8102,0;-6.5698,7.8871,0;-5.7965,6.703,0;-5.3856,8.6604,0;-4.7384,.2874,0;-4.4297,1.2385,0;-4.1211,2.1897,0;-4.6124,7.4762,0;-5.5911,7.6817,0;1.0014,0,0;-4.0731,5.8303,0;-3.8124,3.1409,0;-3.6338,7.2708,0;-5.4599,3.6755,0;-5.7682,6.1862,0;-3.2779,8.9659,0;-5.9762,-3.5272,0;-1.1746,6.1994,0;.5007,1.5426,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;-3.8866,-1.2999,0;-6.3599,-.4973,0;-4.3499,-2.7314,0;-6.8253,-1.9281,0;1.7888,1.1058,0;-2.8559,4.1329,0;-3.5107,3.9939,0;-3.245,6.5153,0;-2.6336,6.2428,0;-4.6625,4.9377,0;-2.2564,4.8002,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.8851,8.2995,0;-1.4985,7.7074,0;-2.0906,7.3208,0;-6.467,8.3765,0;-6.6725,7.3978,0;-7.0591,7.9899,0;-6.2859,6.8057,0;-5.3072,6.6003,0;-5.8993,6.2137,0;-4.8963,8.5576,0;-5.875,8.7631,0;-5.2829,9.1497,0;-5.214,.4417,0;-4.2628,.133,0;-4.9053,1.3929,0;-3.9542,1.0842,0;-4.5967,2.344,0;-4.5097,7.9656,0;-3.3234,3.245,0;-3.4781,6.7956,0;-5.6415,-3.8987,0;-.7179,5.9958,0;
Duplicates	CHEMBL5190175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190175.sdf