CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195051_p0 (2537715)

Formula C₂₅H₃₂N₄O₄S₂

MW 516.67

InChIKey YWYMVVYXLDZWNY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.75

logP 6.8175

PSA 139.8

MR 137.735

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.55115

PM7_Total_Energy_ev -5781.24176

PM7_Electronic_Energy_ev -58090.54742

PM7_Dipole_Debye 4.87965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 462.57

PM7_COSMO_Volue_cubic_ang 630.22

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 3.367011645011032

OPENEYE_Name butyl ~{N}-[4-[4-[(2-cyclopropylimidazol-1-yl)methyl]phenyl]-2-isobutyl-thiazol-5-yl]sulfonylcarbamate

SMILES c1cc(ccc1c2c(sc(n2)CC(C)C)S(=O)(=O)NC(=O)OCCCC)Cn3ccnc3C4CC4

Canonical_SMILES CCCCOC(=O)NS(=O)(=O)c1sc(nc1c1ccc(cc1)Cn1ccnc1C1CC1)CC(C)C

InChI 1/C25H32N4O4S2/c1-4-5-14-33-25(30)28-35(31,32)24-22(27-21(34-24)15-17(2)3)19-8-6-18(7-9-19)16-29-13-12-26-23(29)20-10-11-20/h6-9,12-13,17,20H,4-5,10-11,14-16H2,1-3H3,(H,28,30)/f/h28H

InChI_3D 1S/C25H32N4O4S2/c1-4-5-14-33-25(30)28-35(31,32)24-22(27-21(34-24)15-17(2)3)19-8-6-18(7-9-19)16-29-13-12-26-23(29)20-10-11-20/h6-9,12-13,17,20H,4-5,10-11,14-16H2,1-3H3,(H,28,30)

AuxInfo 1/1/N:17,18,19,22,23,3,4,1,2,14,15,5,6,24,21,20,25,8,7,16,12,9,11,10,13,26,27,29,28,30,31,32,33,34,35/E:(2,3)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:35.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;s14;s11s14s15;;;;s8;s12;s17;s22;s23;s18s19s21;s5d11;s9d12;s6s11s20;s13;d13;;;s13s24;s10s12;s10s29d31d32;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:-.3722,5.0542,0;1.3628,5.0568,0;-.3706,4.049,0;1.3644,4.0516,0;;-.3065,.9519,0;.4946,5.553,0;.4976,3.5426,0;.493,6.553,0;-.3161,7.1406,0;1.3131,.9519,0;.9914,8.0963,0;-3.6741,6.9491,0;2.7344,.3748,0;3.2657,1.2219,0;2.2646,1.2597,0;-7.6054,9.3039,0;2.9745,9.1296,0;2.7511,10.5261,0;.4992,2.5426,0;1.578,8.9063,0;-6.86,8.6371,0;-6.1147,7.9704,0;-5.3694,7.3037,0;2.1645,9.7162,0;1.0014,0,0;1.3015,7.1439,0;.5007,1.5426,0;-2.9288,6.2824,0;-3.4693,7.9279,0;-1.6666,5.6444,0;-2.2908,7.5445,0;-4.6241,6.637,0;-.013,8.0939,0;-1.9787,6.5945,0;-.8052,5.3041,0;1.7951,5.3081,0;-.804,3.7996,0;1.7985,3.8036,0;-.2944,-.4041,0;-.7821,1.1062,0;3.1055,.0397,0;2.3401,.0673,0;3.3709,1.7107,0;3.7289,1.0337,0;2.196,1.7549,0;-7.272,9.6765,0;-7.9387,8.9312,0;-7.978,9.6372,0;2.6812,8.7247,0;3.2677,9.5346,0;3.3794,8.8364,0;3.156,10.2328,0;2.3461,10.8194,0;3.0444,10.9311,0;.9992,2.5434,0;-.0008,2.5418,0;1.9829,8.613,0;1.173,9.1995,0;-7.1934,8.2645,0;-6.5267,9.0098,0;-6.4481,7.5978,0;-5.7814,8.3431,0;-5.7028,6.931,0;-5.0361,7.6764,0;1.7596,10.0095,0;-3.0311,5.793,0;

Duplicates CHEMBL5195051_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195051_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195051_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195051_p0.sdf

Formula	C₂₅H₃₂N₄O₄S₂
MW	516.67
InChIKey	YWYMVVYXLDZWNY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.75
logP	6.8175
PSA	139.8
MR	137.735
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.55115
PM7_Total_Energy_ev	-5781.24176
PM7_Electronic_Energy_ev	-58090.54742
PM7_Dipole_Debye	4.87965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	462.57
PM7_COSMO_Volue_cubic_ang	630.22
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	3.367011645011032
OPENEYE_Name	butyl ~{N}-[4-[4-[(2-cyclopropylimidazol-1-yl)methyl]phenyl]-2-isobutyl-thiazol-5-yl]sulfonylcarbamate
SMILES	c1cc(ccc1c2c(sc(n2)CC(C)C)S(=O)(=O)NC(=O)OCCCC)Cn3ccnc3C4CC4
Canonical_SMILES	CCCCOC(=O)NS(=O)(=O)c1sc(nc1c1ccc(cc1)Cn1ccnc1C1CC1)CC(C)C
InChI	1/C25H32N4O4S2/c1-4-5-14-33-25(30)28-35(31,32)24-22(27-21(34-24)15-17(2)3)19-8-6-18(7-9-19)16-29-13-12-26-23(29)20-10-11-20/h6-9,12-13,17,20H,4-5,10-11,14-16H2,1-3H3,(H,28,30)/f/h28H
InChI_3D	1S/C25H32N4O4S2/c1-4-5-14-33-25(30)28-35(31,32)24-22(27-21(34-24)15-17(2)3)19-8-6-18(7-9-19)16-29-13-12-26-23(29)20-10-11-20/h6-9,12-13,17,20H,4-5,10-11,14-16H2,1-3H3,(H,28,30)
AuxInfo	1/1/N:17,18,19,22,23,3,4,1,2,14,15,5,6,24,21,20,25,8,7,16,12,9,11,10,13,26,27,29,28,30,31,32,33,34,35/E:(2,3)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:35.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;s14;s11s14s15;;;;s8;s12;s17;s22;s23;s18s19s21;s5d11;s9d12;s6s11s20;s13;d13;;;s13s24;s10s12;s10s29d31d32;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:-.3722,5.0542,0;1.3628,5.0568,0;-.3706,4.049,0;1.3644,4.0516,0;;-.3065,.9519,0;.4946,5.553,0;.4976,3.5426,0;.493,6.553,0;-.3161,7.1406,0;1.3131,.9519,0;.9914,8.0963,0;-3.6741,6.9491,0;2.7344,.3748,0;3.2657,1.2219,0;2.2646,1.2597,0;-7.6054,9.3039,0;2.9745,9.1296,0;2.7511,10.5261,0;.4992,2.5426,0;1.578,8.9063,0;-6.86,8.6371,0;-6.1147,7.9704,0;-5.3694,7.3037,0;2.1645,9.7162,0;1.0014,0,0;1.3015,7.1439,0;.5007,1.5426,0;-2.9288,6.2824,0;-3.4693,7.9279,0;-1.6666,5.6444,0;-2.2908,7.5445,0;-4.6241,6.637,0;-.013,8.0939,0;-1.9787,6.5945,0;-.8052,5.3041,0;1.7951,5.3081,0;-.804,3.7996,0;1.7985,3.8036,0;-.2944,-.4041,0;-.7821,1.1062,0;3.1055,.0397,0;2.3401,.0673,0;3.3709,1.7107,0;3.7289,1.0337,0;2.196,1.7549,0;-7.272,9.6765,0;-7.9387,8.9312,0;-7.978,9.6372,0;2.6812,8.7247,0;3.2677,9.5346,0;3.3794,8.8364,0;3.156,10.2328,0;2.3461,10.8194,0;3.0444,10.9311,0;.9992,2.5434,0;-.0008,2.5418,0;1.9829,8.613,0;1.173,9.1995,0;-7.1934,8.2645,0;-6.5267,9.0098,0;-6.4481,7.5978,0;-5.7814,8.3431,0;-5.7028,6.931,0;-5.0361,7.6764,0;1.7596,10.0095,0;-3.0311,5.793,0;
Duplicates	CHEMBL5195051_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195051_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195051_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195051_p0.sdf