CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198482_p0 (2541405)

Formula C₂₂H₂₆N₄O₄S₂

MW 474.59

InChIKey CELPYMNIHDSYFN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.36

logP 5.6472

PSA 139.8

MR 123.314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.31948

PM7_Total_Energy_ev -5331.22028

PM7_Electronic_Energy_ev -49353.78543

PM7_Dipole_Debye 5.00744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 427.98

PM7_COSMO_Volue_cubic_ang 560.65

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 3.377068570555895

OPENEYE_Name methyl ~{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)OC)Cn3ccnc3C4CC4

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

InChI 1/C22H26N4O4S2/c1-14(2)12-18-24-19(21(31-18)32(28,29)25-22(27)30-3)16-6-4-15(5-7-16)13-26-11-10-23-20(26)17-8-9-17/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H26N4O4S2/c1-14(2)12-18-24-19(21(31-18)32(28,29)25-22(27)30-3)16-6-4-15(5-7-16)13-26-11-10-23-20(26)17-8-9-17/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3,(H,25,27)

AuxInfo 1/1/N:17,18,19,3,4,1,2,14,15,5,6,21,20,22,8,7,16,12,9,11,10,13,23,24,26,25,27,28,29,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;s14;s11s14s15;;;;s8;s12;s17s18s21;s5d11;s9d12;s6s11s20;s13;d13;;;s13s19;s10s12;s10s26d28d29;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;s26;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.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;1.3546,10.3027,0;2.7511,10.5261,0;-5.3694,7.3037,0;.4992,2.5426,0;1.578,8.9063,0;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;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.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;1.0613,9.8978,0;1.6479,10.7077,0;.9497,10.596,0;2.3461,10.8194,0;3.156,10.2328,0;3.0444,10.9311,0;-5.7028,6.931,0;-5.0361,7.6764,0;-5.7421,7.6371,0;.9992,2.5434,0;-.0008,2.5418,0;1.9829,8.613,0;1.173,9.1995,0;2.5695,9.4229,0;-3.0311,5.793,0;

Duplicates CHEMBL5198482_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198482_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198482_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198482_p0.sdf

Formula	C₂₂H₂₆N₄O₄S₂
MW	474.59
InChIKey	CELPYMNIHDSYFN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.36
logP	5.6472
PSA	139.8
MR	123.314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.31948
PM7_Total_Energy_ev	-5331.22028
PM7_Electronic_Energy_ev	-49353.78543
PM7_Dipole_Debye	5.00744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	427.98
PM7_COSMO_Volue_cubic_ang	560.65
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	3.377068570555895
OPENEYE_Name	methyl ~{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)OC)Cn3ccnc3C4CC4
Canonical_SMILES	COC(=O)NS(=O)(=O)c1sc(nc1c1ccc(cc1)Cn1ccnc1C1CC1)CC(C)C
InChI	1/C22H26N4O4S2/c1-14(2)12-18-24-19(21(31-18)32(28,29)25-22(27)30-3)16-6-4-15(5-7-16)13-26-11-10-23-20(26)17-8-9-17/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H26N4O4S2/c1-14(2)12-18-24-19(21(31-18)32(28,29)25-22(27)30-3)16-6-4-15(5-7-16)13-26-11-10-23-20(26)17-8-9-17/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3,(H,25,27)
AuxInfo	1/1/N:17,18,19,3,4,1,2,14,15,5,6,21,20,22,8,7,16,12,9,11,10,13,23,24,26,25,27,28,29,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;s14;s11s14s15;;;;s8;s12;s17s18s21;s5d11;s9d12;s6s11s20;s13;d13;;;s13s19;s10s12;s10s26d28d29;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;s26;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.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;1.3546,10.3027,0;2.7511,10.5261,0;-5.3694,7.3037,0;.4992,2.5426,0;1.578,8.9063,0;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;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.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;1.0613,9.8978,0;1.6479,10.7077,0;.9497,10.596,0;2.3461,10.8194,0;3.156,10.2328,0;3.0444,10.9311,0;-5.7028,6.931,0;-5.0361,7.6764,0;-5.7421,7.6371,0;.9992,2.5434,0;-.0008,2.5418,0;1.9829,8.613,0;1.173,9.1995,0;2.5695,9.4229,0;-3.0311,5.793,0;
Duplicates	CHEMBL5198482_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198482_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198482_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198482_p0.sdf