CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108174_p0 (8742)

Formula C₂₉H₄₀N₄O₄S

MW 540.72

InChIKey QXFCNTMNRXZPSF-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.55

logP 3.8647

PSA 144.86

MR 155.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.15948

PM7_Total_Energy_ev -6206.32302

PM7_Electronic_Energy_ev -65238.99674

PM7_Dipole_Debye 6.41561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 524.56

PM7_COSMO_Volue_cubic_ang 701.64

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.4727816901408453

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R})-1-(hydroxymethyl)-3-methyl-butyl]-5,5-dimethyl-thiazolidine-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(CC(C)C)CO

Canonical_SMILES OC[C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)CC(C)C

InChI 1/C29H40N4O4S/c1-19(2)15-22(18-34)31-27(37)25-29(3,4)38-28(33-25)24(26(36)30-17-21-13-9-6-10-14-21)32-23(35)16-20-11-7-5-8-12-20/h5-14,19,22,24-25,28,33-34H,15-18H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/f/h30-32H

InChI_3D 1S/C29H40N4O4S/c1-19(2)15-22(18-34)31-27(37)25-29(3,4)38-28(33-25)24(26(36)30-17-21-13-9-6-10-14-21)32-23(35)16-20-11-7-5-8-12-20/h5-14,19,22,24-25,28,33-34H,15-18H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t22-,24-,25+,28-/m1/s1

AuxInfo 1/1/N:21,22,19,20,1,2,3,4,5,6,7,8,9,10,25,23,24,26,28,11,12,29,14,27,16,15,13,17,18,32,31,33,30,37,35,36,34,38/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;;;s11s14;s12;;;s15s17;s21s22s25;s25s26;s16s17;s13s29;s15s24;s14s27;d13;d14;d15;s26;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s37;/rC:3.8244,7.0206,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;5.2771,.8139,0;.1814,-1.7406,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;-.6874,-4.3446,0;-1.7856,-3.4537,0;2.3166,4.415,0;4.4115,1.3148,0;.2036,-3.2464,0;2.1928,-3.0391,0;1.814,1.8174,0;-.791,-3.35,0;1.1982,-3.1427,0;1.0014,0,0;1.0946,-2.1481,0;3.546,1.8157,0;2.3148,2.6829,0;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;3.1874,-2.9354,0;.5007,1.5426,0;4.0749,7.4533,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-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;-1.1847,-4.3965,0;-.1901,-4.2928,0;-.6355,-4.842,0;-1.7338,-3.951,0;-1.8374,-2.9564,0;-2.2829,-3.5055,0;2.7494,4.1646,0;1.8838,4.6654,0;4.1611,.882,0;4.662,1.7476,0;.1518,-2.7491,0;.2554,-3.7437,0;2.141,-2.5418,0;2.2447,-3.5364,0;1.3812,2.0679,0;-.8428,-2.8527,0;1.25,-3.64,0;1.2948,-.4048,0;1.4993,-1.8546,0;3.5465,2.3157,0;2.8148,2.6824,0;3.3912,-2.4788,0;

Duplicates CHEMBL108174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108174_p0.sdf

Formula	C₂₉H₄₀N₄O₄S
MW	540.72
InChIKey	QXFCNTMNRXZPSF-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.55
logP	3.8647
PSA	144.86
MR	155.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.15948
PM7_Total_Energy_ev	-6206.32302
PM7_Electronic_Energy_ev	-65238.99674
PM7_Dipole_Debye	6.41561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	524.56
PM7_COSMO_Volue_cubic_ang	701.64
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.4727816901408453
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R})-1-(hydroxymethyl)-3-methyl-butyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(CC(C)C)CO
Canonical_SMILES	OC[C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)CC(C)C
InChI	1/C29H40N4O4S/c1-19(2)15-22(18-34)31-27(37)25-29(3,4)38-28(33-25)24(26(36)30-17-21-13-9-6-10-14-21)32-23(35)16-20-11-7-5-8-12-20/h5-14,19,22,24-25,28,33-34H,15-18H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/f/h30-32H
InChI_3D	1S/C29H40N4O4S/c1-19(2)15-22(18-34)31-27(37)25-29(3,4)38-28(33-25)24(26(36)30-17-21-13-9-6-10-14-21)32-23(35)16-20-11-7-5-8-12-20/h5-14,19,22,24-25,28,33-34H,15-18H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t22-,24-,25+,28-/m1/s1
AuxInfo	1/1/N:21,22,19,20,1,2,3,4,5,6,7,8,9,10,25,23,24,26,28,11,12,29,14,27,16,15,13,17,18,32,31,33,30,37,35,36,34,38/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;;;s11s14;s12;;;s15s17;s21s22s25;s25s26;s16s17;s13s29;s15s24;s14s27;d13;d14;d15;s26;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s37;/rC:3.8244,7.0206,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;5.2771,.8139,0;.1814,-1.7406,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;-.6874,-4.3446,0;-1.7856,-3.4537,0;2.3166,4.415,0;4.4115,1.3148,0;.2036,-3.2464,0;2.1928,-3.0391,0;1.814,1.8174,0;-.791,-3.35,0;1.1982,-3.1427,0;1.0014,0,0;1.0946,-2.1481,0;3.546,1.8157,0;2.3148,2.6829,0;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;3.1874,-2.9354,0;.5007,1.5426,0;4.0749,7.4533,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-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;-1.1847,-4.3965,0;-.1901,-4.2928,0;-.6355,-4.842,0;-1.7338,-3.951,0;-1.8374,-2.9564,0;-2.2829,-3.5055,0;2.7494,4.1646,0;1.8838,4.6654,0;4.1611,.882,0;4.662,1.7476,0;.1518,-2.7491,0;.2554,-3.7437,0;2.141,-2.5418,0;2.2447,-3.5364,0;1.3812,2.0679,0;-.8428,-2.8527,0;1.25,-3.64,0;1.2948,-.4048,0;1.4993,-1.8546,0;3.5465,2.3157,0;2.8148,2.6824,0;3.3912,-2.4788,0;
Duplicates	CHEMBL108174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108174_p0.sdf