CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192437_t0 (2534816)

Formula C₂₅H₂₃ClN₄O₄S

MW 510.99

InChIKey WENFPCRYBSINAJ-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.47

logP 5.791

PSA 140.56

MR 136.411

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.53505

PM7_Total_Energy_ev -5747.1848

PM7_Electronic_Energy_ev -54318.32059

PM7_Dipole_Debye 3.90221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 444.59

PM7_COSMO_Volue_cubic_ang 591.01

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 3.050664225352113

OPENEYE_Name 2-[[(1~{R})-1-[4-[5-chloro-2-(5-oxo-2~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]-(cyclopropylmethyl)amino]-5-methyl-thiazole-4-carboxylic acid

SMILES c1cc(ccc1c2cc(ccc2c3nc(=O)o[nH]3)Cl)C(C)N(c4nc(c(s4)C)C(=O)O)CC5CC5

Canonical_SMILES Clc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)O)C)CC1CC1)C)c1[nH]oc(=O)n1

InChI 1/C25H23ClN4O4S/c1-13(30(12-15-3-4-15)24-27-21(23(31)32)14(2)35-24)16-5-7-17(8-6-16)20-11-18(26)9-10-19(20)22-28-25(33)34-29-22/h5-11,13,15H,3-4,12H2,1-2H3,(H,31,32)(H,28,29,33)/f/h29,31H

InChI_3D 1S/C25H23ClN4O4S/c1-13(30(12-15-3-4-15)24-27-21(23(31)32)14(2)35-24)16-5-7-17(8-6-16)20-11-18(26)9-10-19(20)22-28-25(33)34-29-22/h5-11,13,15H,3-4,12H2,1-2H3,(H,31,32)(H,28,29,33)/t13-/m1/s1

AuxInfo 1/1/N:23,22,19,20,4,5,1,2,6,3,7,24,25,14,21,11,8,12,10,9,13,16,18,15,17,35,26,27,28,29,31,33,30,32,34/E:(3,4)(5,6)(7,8)(31,32)/F:23,22,19,20,4,5,1,2,6,3,7,24,25,14,21,11,8,12,10,9,13,16,18,15,17,35,26,27,28,29,33,31,30,32,34/E:(3,4)(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;s19s20;s14;;s21;s11s23;s13d15;d16s17;s16;s15s24s25;d17;d18;s17s28;s18;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s33;/rC:3.0217,5.8405,0;4.7183,5.4775,0;5.5047,9.1429,0;2.8114,4.8576,0;4.508,4.4946,0;4.7596,9.8176,0;3.5951,8.5315,0;3.9741,6.1455,0;4.3402,7.8568,0;5.2913,8.1659,0;3.5535,4.1796,0;3.801,9.5153,0;;-.3065,.9519,0;1.3131,.9519,0;6.0325,7.4948,0;6.8368,6.0912,0;-.5889,-.8082,0;5.8101,.2629,0;5.9483,-.7276,0;5.0194,-.3524,0;-1.2577,1.2606,0;2.2095,2.6776,0;3.7204,.8204,0;3.1874,2.4683,0;1.0014,0,0;5.9239,6.4992,0;7.0125,7.7015,0;2.9782,1.4905,0;7.0404,5.1122,0;-.1833,-1.7223,0;7.5117,6.8297,0;-1.5832,-.7024,0;.5007,1.5426,0;3.0597,10.1865,0;2.6511,6.1761,0;5.1938,5.6321,0;5.9809,9.2954,0;2.3352,4.7051,0;4.8801,4.1606,0;4.8663,10.3061,0;3.1196,8.3769,0;6.2859,.4167,0;5.5761,.7047,0;5.8443,-1.2166,0;6.448,-.7453,0;4.7542,-.7762,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.3141,3.1665,0;2.1049,2.1886,0;1.7206,2.7822,0;4.0555,1.1915,0;3.3854,.4492,0;3.6763,2.3637,0;7.2171,8.1577,0;-1.8777,-1.1065,0;

Duplicates CHEMBL5192437_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192437_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192437_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192437_t0.sdf

Formula	C₂₅H₂₃ClN₄O₄S
MW	510.99
InChIKey	WENFPCRYBSINAJ-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.47
logP	5.791
PSA	140.56
MR	136.411
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.53505
PM7_Total_Energy_ev	-5747.1848
PM7_Electronic_Energy_ev	-54318.32059
PM7_Dipole_Debye	3.90221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	444.59
PM7_COSMO_Volue_cubic_ang	591.01
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	3.050664225352113
OPENEYE_Name	2-[[(1~{R})-1-[4-[5-chloro-2-(5-oxo-2~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]-(cyclopropylmethyl)amino]-5-methyl-thiazole-4-carboxylic acid
SMILES	c1cc(ccc1c2cc(ccc2c3nc(=O)o[nH]3)Cl)C(C)N(c4nc(c(s4)C)C(=O)O)CC5CC5
Canonical_SMILES	Clc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)O)C)CC1CC1)C)c1[nH]oc(=O)n1
InChI	1/C25H23ClN4O4S/c1-13(30(12-15-3-4-15)24-27-21(23(31)32)14(2)35-24)16-5-7-17(8-6-16)20-11-18(26)9-10-19(20)22-28-25(33)34-29-22/h5-11,13,15H,3-4,12H2,1-2H3,(H,31,32)(H,28,29,33)/f/h29,31H
InChI_3D	1S/C25H23ClN4O4S/c1-13(30(12-15-3-4-15)24-27-21(23(31)32)14(2)35-24)16-5-7-17(8-6-16)20-11-18(26)9-10-19(20)22-28-25(33)34-29-22/h5-11,13,15H,3-4,12H2,1-2H3,(H,31,32)(H,28,29,33)/t13-/m1/s1
AuxInfo	1/1/N:23,22,19,20,4,5,1,2,6,3,7,24,25,14,21,11,8,12,10,9,13,16,18,15,17,35,26,27,28,29,31,33,30,32,34/E:(3,4)(5,6)(7,8)(31,32)/F:23,22,19,20,4,5,1,2,6,3,7,24,25,14,21,11,8,12,10,9,13,16,18,15,17,35,26,27,28,29,33,31,30,32,34/E:(3,4)(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;s19s20;s14;;s21;s11s23;s13d15;d16s17;s16;s15s24s25;d17;d18;s17s28;s18;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s33;/rC:3.0217,5.8405,0;4.7183,5.4775,0;5.5047,9.1429,0;2.8114,4.8576,0;4.508,4.4946,0;4.7596,9.8176,0;3.5951,8.5315,0;3.9741,6.1455,0;4.3402,7.8568,0;5.2913,8.1659,0;3.5535,4.1796,0;3.801,9.5153,0;;-.3065,.9519,0;1.3131,.9519,0;6.0325,7.4948,0;6.8368,6.0912,0;-.5889,-.8082,0;5.8101,.2629,0;5.9483,-.7276,0;5.0194,-.3524,0;-1.2577,1.2606,0;2.2095,2.6776,0;3.7204,.8204,0;3.1874,2.4683,0;1.0014,0,0;5.9239,6.4992,0;7.0125,7.7015,0;2.9782,1.4905,0;7.0404,5.1122,0;-.1833,-1.7223,0;7.5117,6.8297,0;-1.5832,-.7024,0;.5007,1.5426,0;3.0597,10.1865,0;2.6511,6.1761,0;5.1938,5.6321,0;5.9809,9.2954,0;2.3352,4.7051,0;4.8801,4.1606,0;4.8663,10.3061,0;3.1196,8.3769,0;6.2859,.4167,0;5.5761,.7047,0;5.8443,-1.2166,0;6.448,-.7453,0;4.7542,-.7762,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.3141,3.1665,0;2.1049,2.1886,0;1.7206,2.7822,0;4.0555,1.1915,0;3.3854,.4492,0;3.6763,2.3637,0;7.2171,8.1577,0;-1.8777,-1.1065,0;
Duplicates	CHEMBL5192437_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192437_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192437_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192437_t0.sdf