CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197202_p0_t0 (2540059)

Formula C₂₀H₂₁N₃O₄S

MW 399.46

InChIKey SKVWCXVUPBTWRE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.6157

PSA 107.12

MR 107.437

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.42338

PM7_Total_Energy_ev -4652.49754

PM7_Electronic_Energy_ev -38861.7248

PM7_Dipole_Debye 6.53529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 367.29

PM7_COSMO_Volue_cubic_ang 486.26

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 3.23644401822105

OPENEYE_Name (~{E})-3-[4-[[3-[[methyl(prop-2-ynyl)amino]methyl]phenyl]sulfamoyl]phenyl]prop-2-enehydroxamic acid

SMILES C#CCN(C)Cc1cccc(c1)NS(=O)(=O)c2ccc(cc2)C=CC(=O)NO

Canonical_SMILES C#CCN(Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)/C=C/C(=O)NO)C

InChI 1/C20H21N3O4S/c1-3-13-23(2)15-17-5-4-6-18(14-17)22-28(26,27)19-10-7-16(8-11-19)9-12-20(24)21-25/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H21N3O4S/c1-3-13-23(2)15-17-5-4-6-18(14-17)22-28(26,27)19-10-7-16(8-11-19)9-12-20(24)21-25/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/b12-9+

AuxInfo 1/1/N:1,18,2,3,6,7,4,5,15,8,9,16,19,10,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s5;;s4d5;s6d10;d7s10;s8d9;s11;w15;s16;;s2;s12;s13;s17;s18s19s20;d17;;;s22;s14s21d25d26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:2.5937,-3.505,0;2.5952,-2.505,0;-.8675,.4975,0;-2.6085,6.2681,0;-3.476,4.7656,0;;-.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;-3.4731,5.7656,0;.8675,.4975,0;0,2.0104,0;-1.7321,4.7604,0;-4.3391,6.2656,0;-5.2052,5.7656,0;-6.0712,6.2656,0;3.4648,-.0063,0;2.5966,-1.505,0;1.7328,-.0038,0;0,3.7604,0;-6.9372,5.7656,0;2.5981,-.505,0;-6.0712,7.2656,0;-.366,5.1264,0;-1.366,3.3944,0;-7.8032,6.2656,0;-.866,4.2604,0;2.593,-4.005,0;-1.3001,.2469,0;-2.6092,6.7681,0;-3.9094,4.5162,0;0,-.5,0;-1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;-4.3391,6.7656,0;-5.2052,5.2656,0;3.7142,-.4396,0;3.2155,.4271,0;3.8982,.2431,0;2.0966,-1.5043,0;3.0966,-1.5057,0;1.9834,.4289,0;1.4822,-.4364,0;.433,4.0104,0;-6.9372,5.2656,0;-8.2362,6.0156,0;

Duplicates CHEMBL5197202_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p0_t0.sdf

Formula	C₂₀H₂₁N₃O₄S
MW	399.46
InChIKey	SKVWCXVUPBTWRE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.6157
PSA	107.12
MR	107.437
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.42338
PM7_Total_Energy_ev	-4652.49754
PM7_Electronic_Energy_ev	-38861.7248
PM7_Dipole_Debye	6.53529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	367.29
PM7_COSMO_Volue_cubic_ang	486.26
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	3.23644401822105
OPENEYE_Name	(~{E})-3-[4-[[3-[[methyl(prop-2-ynyl)amino]methyl]phenyl]sulfamoyl]phenyl]prop-2-enehydroxamic acid
SMILES	C#CCN(C)Cc1cccc(c1)NS(=O)(=O)c2ccc(cc2)C=CC(=O)NO
Canonical_SMILES	C#CCN(Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)/C=C/C(=O)NO)C
InChI	1/C20H21N3O4S/c1-3-13-23(2)15-17-5-4-6-18(14-17)22-28(26,27)19-10-7-16(8-11-19)9-12-20(24)21-25/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H21N3O4S/c1-3-13-23(2)15-17-5-4-6-18(14-17)22-28(26,27)19-10-7-16(8-11-19)9-12-20(24)21-25/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/b12-9+
AuxInfo	1/1/N:1,18,2,3,6,7,4,5,15,8,9,16,19,10,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s5;;s4d5;s6d10;d7s10;s8d9;s11;w15;s16;;s2;s12;s13;s17;s18s19s20;d17;;;s22;s14s21d25d26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:2.5937,-3.505,0;2.5952,-2.505,0;-.8675,.4975,0;-2.6085,6.2681,0;-3.476,4.7656,0;;-.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;-3.4731,5.7656,0;.8675,.4975,0;0,2.0104,0;-1.7321,4.7604,0;-4.3391,6.2656,0;-5.2052,5.7656,0;-6.0712,6.2656,0;3.4648,-.0063,0;2.5966,-1.505,0;1.7328,-.0038,0;0,3.7604,0;-6.9372,5.7656,0;2.5981,-.505,0;-6.0712,7.2656,0;-.366,5.1264,0;-1.366,3.3944,0;-7.8032,6.2656,0;-.866,4.2604,0;2.593,-4.005,0;-1.3001,.2469,0;-2.6092,6.7681,0;-3.9094,4.5162,0;0,-.5,0;-1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;-4.3391,6.7656,0;-5.2052,5.2656,0;3.7142,-.4396,0;3.2155,.4271,0;3.8982,.2431,0;2.0966,-1.5043,0;3.0966,-1.5057,0;1.9834,.4289,0;1.4822,-.4364,0;.433,4.0104,0;-6.9372,5.2656,0;-8.2362,6.0156,0;
Duplicates	CHEMBL5197202_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p0_t0.sdf