CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191230_t1 (2533526)

Formula C₃₁H₃₅N₅O₅S₂

MW 621.77

InChIKey WUHLGMWDZVHPDW-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.95

logP 7.0856

PSA 174.88

MR 168.482

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.43954

PM7_Total_Energy_ev -7037.96026

PM7_Electronic_Energy_ev -79260.23206

PM7_Dipole_Debye 6.09537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 538.6

PM7_COSMO_Volue_cubic_ang 725.85

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 2.81974855870021

OPENEYE_Name 2-[cyclopropylmethyl-[(1~{R})-1-[4-[5-methyl-2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]amino]-~{N}-cyclopropylsulfonyl-5-propyl-thiazole-4-carboxamide

SMILES c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)C)C(C)N(c4nc(c(s4)CCC)C(=O)NS(=O)(=O)C5CC5)CC6CC6

Canonical_SMILES CCCc1sc(nc1C(=O)NS(=O)(=O)C1CC1)N([C@@H](c1ccc(cc1)c1cc(C)ccc1c1noc(=O)[nH]1)C)CC1CC1

InChI 1/C31H35N5O5S2/c1-4-5-26-27(29(37)35-43(39,40)23-13-14-23)32-30(42-26)36(17-20-7-8-20)19(3)21-9-11-22(12-10-21)25-16-18(2)6-15-24(25)28-33-31(38)41-34-28/h6,9-12,15-16,19-20,23H,4-5,7-8,13-14,17H2,1-3H3,(H,35,37)(H,33,34,38)/f/h33,35H

InChI_3D 1S/C31H35N5O5S2/c1-4-5-26-27(29(37)35-43(39,40)23-13-14-23)32-30(42-26)36(17-20-7-8-20)19(3)21-9-11-22(12-10-21)25-16-18(2)6-15-24(25)28-33-31(38)41-34-28/h6,9-12,15-16,19-20,23H,4-5,7-8,13-14,17H2,1-3H3,(H,35,37)(H,33,34,38)/t19-/m1/s1

AuxInfo 1/1/N:26,25,27,30,28,6,19,20,4,5,1,2,21,22,3,7,29,12,31,23,11,8,24,10,9,14,13,16,18,15,17,32,33,34,35,36,38,37,39,40,41,42,43/E:(7,8)(9,10)(11,12)(13,14)(39,40)/F:m/E:m/CRV:43.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s12;;;s14;s23;s26s28;s11s27;s13d15;s16s17;d16;s18;s15s29s31;d17;d18;;;s17s34;s14s15;s24s35d39d40;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s35;/rC:5.561,-2.0101,0;6.7237,-.7223,0;8.3421,-4.5238,0;4.8149,-1.3365,0;5.9775,-.0487,0;9.299,-4.2159,0;8.7674,-2.5643,0;6.5116,-1.6996,0;7.8105,-2.8723,0;7.6028,-3.8505,0;5.0194,-.3524,0;9.5165,-3.2345,0;;-.3065,.9519,0;1.3131,.9519,0;6.6508,-4.1568,0;5.3399,-5.1046,0;-.5889,-.8082,0;2.6253,4.5568,0;3.4139,5.1717,0;-4.1028,-2.4853,0;-4.0348,-3.483,0;3.5535,4.1796,0;-3.2026,-2.925,0;10.4684,-2.9282,0;-3.16,1.8779,0;3.0503,.0781,0;-1.2577,1.2606,0;3.1874,2.4683,0;-2.2089,1.5692,0;3.7204,.8204,0;1.0014,0,0;6.3399,-5.1088,0;5.8429,-3.5649,0;-1.5832,-.7024,0;2.9782,1.4905,0;4.7512,-5.913,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;5.029,-4.1538,0;.5007,1.5426,0;-2.1721,-1.5106,0;5.4571,-2.4992,0;7.1996,-.5691,0;8.2361,-5.0125,0;4.3396,-1.4918,0;6.0836,.44,0;9.6686,-4.5525,0;8.8713,-2.0752,0;2.2542,4.8919,0;2.3597,4.1333,0;3.8895,5.3261,0;3.1795,5.6133,0;-4.6,-2.4324,0;-3.9645,-2.0048,0;-3.8325,-3.9402,0;-4.5201,-3.6029,0;4.0532,4.1619,0;-2.856,-3.2854,0;10.6216,-3.4041,0;10.3152,-2.4522,0;10.9443,-2.775,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-1.412,.785,0;-1.1034,1.7361,0;3.6763,2.3637,0;2.6984,2.5729,0;-2.0545,2.0448,0;-2.3632,1.0936,0;4.0555,1.1915,0;6.6326,-5.5142,0;-1.786,-.2453,0;

Duplicates CHEMBL5191230_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191230_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191230_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191230_t1.sdf

Formula	C₃₁H₃₅N₅O₅S₂
MW	621.77
InChIKey	WUHLGMWDZVHPDW-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.95
logP	7.0856
PSA	174.88
MR	168.482
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.43954
PM7_Total_Energy_ev	-7037.96026
PM7_Electronic_Energy_ev	-79260.23206
PM7_Dipole_Debye	6.09537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	538.6
PM7_COSMO_Volue_cubic_ang	725.85
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	2.81974855870021
OPENEYE_Name	2-[cyclopropylmethyl-[(1~{R})-1-[4-[5-methyl-2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]amino]-~{N}-cyclopropylsulfonyl-5-propyl-thiazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)C)C(C)N(c4nc(c(s4)CCC)C(=O)NS(=O)(=O)C5CC5)CC6CC6
Canonical_SMILES	CCCc1sc(nc1C(=O)NS(=O)(=O)C1CC1)N([C@@H](c1ccc(cc1)c1cc(C)ccc1c1noc(=O)[nH]1)C)CC1CC1
InChI	1/C31H35N5O5S2/c1-4-5-26-27(29(37)35-43(39,40)23-13-14-23)32-30(42-26)36(17-20-7-8-20)19(3)21-9-11-22(12-10-21)25-16-18(2)6-15-24(25)28-33-31(38)41-34-28/h6,9-12,15-16,19-20,23H,4-5,7-8,13-14,17H2,1-3H3,(H,35,37)(H,33,34,38)/f/h33,35H
InChI_3D	1S/C31H35N5O5S2/c1-4-5-26-27(29(37)35-43(39,40)23-13-14-23)32-30(42-26)36(17-20-7-8-20)19(3)21-9-11-22(12-10-21)25-16-18(2)6-15-24(25)28-33-31(38)41-34-28/h6,9-12,15-16,19-20,23H,4-5,7-8,13-14,17H2,1-3H3,(H,35,37)(H,33,34,38)/t19-/m1/s1
AuxInfo	1/1/N:26,25,27,30,28,6,19,20,4,5,1,2,21,22,3,7,29,12,31,23,11,8,24,10,9,14,13,16,18,15,17,32,33,34,35,36,38,37,39,40,41,42,43/E:(7,8)(9,10)(11,12)(13,14)(39,40)/F:m/E:m/CRV:43.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s12;;;s14;s23;s26s28;s11s27;s13d15;s16s17;d16;s18;s15s29s31;d17;d18;;;s17s34;s14s15;s24s35d39d40;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s35;/rC:5.561,-2.0101,0;6.7237,-.7223,0;8.3421,-4.5238,0;4.8149,-1.3365,0;5.9775,-.0487,0;9.299,-4.2159,0;8.7674,-2.5643,0;6.5116,-1.6996,0;7.8105,-2.8723,0;7.6028,-3.8505,0;5.0194,-.3524,0;9.5165,-3.2345,0;;-.3065,.9519,0;1.3131,.9519,0;6.6508,-4.1568,0;5.3399,-5.1046,0;-.5889,-.8082,0;2.6253,4.5568,0;3.4139,5.1717,0;-4.1028,-2.4853,0;-4.0348,-3.483,0;3.5535,4.1796,0;-3.2026,-2.925,0;10.4684,-2.9282,0;-3.16,1.8779,0;3.0503,.0781,0;-1.2577,1.2606,0;3.1874,2.4683,0;-2.2089,1.5692,0;3.7204,.8204,0;1.0014,0,0;6.3399,-5.1088,0;5.8429,-3.5649,0;-1.5832,-.7024,0;2.9782,1.4905,0;4.7512,-5.913,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;5.029,-4.1538,0;.5007,1.5426,0;-2.1721,-1.5106,0;5.4571,-2.4992,0;7.1996,-.5691,0;8.2361,-5.0125,0;4.3396,-1.4918,0;6.0836,.44,0;9.6686,-4.5525,0;8.8713,-2.0752,0;2.2542,4.8919,0;2.3597,4.1333,0;3.8895,5.3261,0;3.1795,5.6133,0;-4.6,-2.4324,0;-3.9645,-2.0048,0;-3.8325,-3.9402,0;-4.5201,-3.6029,0;4.0532,4.1619,0;-2.856,-3.2854,0;10.6216,-3.4041,0;10.3152,-2.4522,0;10.9443,-2.775,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-1.412,.785,0;-1.1034,1.7361,0;3.6763,2.3637,0;2.6984,2.5729,0;-2.0545,2.0448,0;-2.3632,1.0936,0;4.0555,1.1915,0;6.6326,-5.5142,0;-1.786,-.2453,0;
Duplicates	CHEMBL5191230_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191230_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191230_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191230_t1.sdf