CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186547 (2528400)

Formula C₂₅H₂₇N₃O₅S₂

MW 513.63

InChIKey BHIKVQPZJHTKQS-SLSKDPHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.28

logP 5.6429

PSA 161.27

MR 134.451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.47573

PM7_Total_Energy_ev -5823.79592

PM7_Electronic_Energy_ev -52379.87952

PM7_Dipole_Debye 5.94606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 479.86

PM7_COSMO_Volue_cubic_ang 613.68

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.7183567961165047

OPENEYE_Name benzyl ~{N}-[(1~{S})-2-oxo-1-(phenylsulfanylmethyl)-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)CSc3ccccc3

Canonical_SMILES O=C(N[C@@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)CSc1ccccc1)OCc1ccccc1

InChI 1/C25H27N3O5S2/c26-35(31,32)22-13-11-19(12-14-22)15-16-27-24(29)23(18-34-21-9-5-2-6-10-21)28-25(30)33-17-20-7-3-1-4-8-20/h1-14,23H,15-18H2,(H,27,29)(H,28,30)(H2,26,31,32)/f/h27-28H,26H2

InChI_3D 1S/C25H27N3O5S2/c26-35(31,32)22-13-11-19(12-14-22)15-16-27-24(29)23(18-34-21-9-5-2-6-10-21)28-25(30)33-17-20-7-3-1-4-8-20/h1-14,23H,15-18H2,(H,27,29)(H,28,30)(H2,26,31,32)/t23-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,21,23,22,24,15,16,17,18,25,19,20,26,27,28,29,30,31,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:m/CRV:35.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;s9d10;d7s8;d11s12;s13d14;;;s15;s16;s21;;s19s24;;s19s23;s20s25;d19;d20;;;s20s22;s17s24;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s28;/rC:;-5.7425,4.2783,0;-.8675,.4975,0;.8675,.4975,0;-5.245,5.1458,0;-5.245,3.4108,0;-.8675,1.5027,0;.8675,1.5027,0;-.7346,11.2051,0;.768,10.3376,0;-4.2398,5.1458,0;-4.2398,3.4108,0;-.232,12.0757,0;1.2706,11.2082,0;-.2321,10.3405,0;0,2.0104,0;-3.7321,4.2783,0;.7731,12.0816,0;-1.2321,6.8764,0;-.866,4.5104,0;-.7321,9.4745,0;0,3.0104,0;-1.2321,8.6085,0;-2.2321,5.1444,0;-1.7321,6.0104,0;1.7731,13.8136,0;-1.7321,7.7425,0;-.866,5.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;.4071,13.4476,0;2.1392,12.4476,0;0,4.0104,0;-2.7321,4.2783,0;1.2731,12.9476,0;0,-.5,0;-6.2425,4.2783,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4956,5.5785,0;-5.4956,2.9782,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2346,11.2044,0;1.0173,9.9043,0;-3.991,5.5796,0;-3.991,2.9771,0;-.4833,12.5079,0;1.7706,11.2067,0;-.299,9.2245,0;-1.1651,9.7245,0;-.5,3.0104,0;.5,3.0104,0;-.799,8.3585,0;-1.6651,8.8585,0;-1.799,4.8944,0;-2.6651,5.3944,0;-2.1651,6.2604,0;1.5231,14.2467,0;2.2731,13.8136,0;-2.2321,7.7425,0;-.433,5.7604,0;

Duplicates CHEMBL5186547

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186547.sdf

Formula	C₂₅H₂₇N₃O₅S₂
MW	513.63
InChIKey	BHIKVQPZJHTKQS-SLSKDPHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.28
logP	5.6429
PSA	161.27
MR	134.451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.47573
PM7_Total_Energy_ev	-5823.79592
PM7_Electronic_Energy_ev	-52379.87952
PM7_Dipole_Debye	5.94606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	479.86
PM7_COSMO_Volue_cubic_ang	613.68
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.7183567961165047
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-oxo-1-(phenylsulfanylmethyl)-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)CSc3ccccc3
Canonical_SMILES	O=C(N[C@@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)CSc1ccccc1)OCc1ccccc1
InChI	1/C25H27N3O5S2/c26-35(31,32)22-13-11-19(12-14-22)15-16-27-24(29)23(18-34-21-9-5-2-6-10-21)28-25(30)33-17-20-7-3-1-4-8-20/h1-14,23H,15-18H2,(H,27,29)(H,28,30)(H2,26,31,32)/f/h27-28H,26H2
InChI_3D	1S/C25H27N3O5S2/c26-35(31,32)22-13-11-19(12-14-22)15-16-27-24(29)23(18-34-21-9-5-2-6-10-21)28-25(30)33-17-20-7-3-1-4-8-20/h1-14,23H,15-18H2,(H,27,29)(H,28,30)(H2,26,31,32)/t23-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,21,23,22,24,15,16,17,18,25,19,20,26,27,28,29,30,31,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:m/CRV:35.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;s9d10;d7s8;d11s12;s13d14;;;s15;s16;s21;;s19s24;;s19s23;s20s25;d19;d20;;;s20s22;s17s24;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s28;/rC:;-5.7425,4.2783,0;-.8675,.4975,0;.8675,.4975,0;-5.245,5.1458,0;-5.245,3.4108,0;-.8675,1.5027,0;.8675,1.5027,0;-.7346,11.2051,0;.768,10.3376,0;-4.2398,5.1458,0;-4.2398,3.4108,0;-.232,12.0757,0;1.2706,11.2082,0;-.2321,10.3405,0;0,2.0104,0;-3.7321,4.2783,0;.7731,12.0816,0;-1.2321,6.8764,0;-.866,4.5104,0;-.7321,9.4745,0;0,3.0104,0;-1.2321,8.6085,0;-2.2321,5.1444,0;-1.7321,6.0104,0;1.7731,13.8136,0;-1.7321,7.7425,0;-.866,5.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;.4071,13.4476,0;2.1392,12.4476,0;0,4.0104,0;-2.7321,4.2783,0;1.2731,12.9476,0;0,-.5,0;-6.2425,4.2783,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4956,5.5785,0;-5.4956,2.9782,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2346,11.2044,0;1.0173,9.9043,0;-3.991,5.5796,0;-3.991,2.9771,0;-.4833,12.5079,0;1.7706,11.2067,0;-.299,9.2245,0;-1.1651,9.7245,0;-.5,3.0104,0;.5,3.0104,0;-.799,8.3585,0;-1.6651,8.8585,0;-1.799,4.8944,0;-2.6651,5.3944,0;-2.1651,6.2604,0;1.5231,14.2467,0;2.2731,13.8136,0;-2.2321,7.7425,0;-.433,5.7604,0;
Duplicates	CHEMBL5186547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186547.sdf