CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196157_p0_t0 (2538911)

Formula C₂₀H₂₁N₃O₄S

MW 399.46

InChIKey OPRJAQZBEHLGOX-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 -6.46808

PM7_Total_Energy_ev -4652.72541

PM7_Electronic_Energy_ev -39022.82528

PM7_Dipole_Debye 8.08975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 366.44

PM7_COSMO_Volue_cubic_ang 482.47

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 3.16030425749729

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

SMILES C#CCN(C)Cc1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=O)NO

Canonical_SMILES C#CCN(Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)/C=C/C(=O)NO)C

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

AuxInfo 1/1/N:1,18,2,3,4,9,5,6,15,7,8,16,19,10,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s4d10;s5d6;s7d8;d9s10;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:7.5867,5.3906,0;6.7207,5.8906,0;-.8675,.4975,0;;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.2566,5.8906,0;1.5155,4.8854,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.9887,7.8906,0;5.8547,6.3906,0;4.1226,6.3906,0;0,4.0104,0;4.3316,.4925,0;4.9887,6.8906,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;5.1969,-.0088,0;0,3.0104,0;8.0197,5.1406,0;-1.3001,.2469,0;0,-.5,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.4887,7.8906,0;5.4887,7.8906,0;4.9887,8.3906,0;5.6047,5.9576,0;6.1047,6.8236,0;3.8726,6.8236,0;4.3726,5.9576,0;-.433,4.2604,0;4.3323,.9925,0;5.6303,.2406,0;

Duplicates CHEMBL5196157_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t0.sdf

Formula	C₂₀H₂₁N₃O₄S
MW	399.46
InChIKey	OPRJAQZBEHLGOX-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	-6.46808
PM7_Total_Energy_ev	-4652.72541
PM7_Electronic_Energy_ev	-39022.82528
PM7_Dipole_Debye	8.08975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	366.44
PM7_COSMO_Volue_cubic_ang	482.47
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	3.16030425749729
OPENEYE_Name	(~{E})-3-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]sulfamoyl]phenyl]prop-2-enehydroxamic acid
SMILES	C#CCN(C)Cc1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=O)NO
Canonical_SMILES	C#CCN(Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)/C=C/C(=O)NO)C
InChI	1/C20H21N3O4S/c1-3-13-23(2)15-17-7-10-18(11-8-17)22-28(26,27)19-6-4-5-16(14-19)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)15-17-7-10-18(11-8-17)22-28(26,27)19-6-4-5-16(14-19)9-12-20(24)21-25/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/b12-9+
AuxInfo	1/1/N:1,18,2,3,4,9,5,6,15,7,8,16,19,10,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s4d10;s5d6;s7d8;d9s10;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:7.5867,5.3906,0;6.7207,5.8906,0;-.8675,.4975,0;;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.2566,5.8906,0;1.5155,4.8854,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.9887,7.8906,0;5.8547,6.3906,0;4.1226,6.3906,0;0,4.0104,0;4.3316,.4925,0;4.9887,6.8906,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;5.1969,-.0088,0;0,3.0104,0;8.0197,5.1406,0;-1.3001,.2469,0;0,-.5,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.4887,7.8906,0;5.4887,7.8906,0;4.9887,8.3906,0;5.6047,5.9576,0;6.1047,6.8236,0;3.8726,6.8236,0;4.3726,5.9576,0;-.433,4.2604,0;4.3323,.9925,0;5.6303,.2406,0;
Duplicates	CHEMBL5196157_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t0.sdf