CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186367_t0 (2528223)

Formula C₁₅H₁₃ClN₂O₃S

MW 336.79

InChIKey ZRBTYTIOTKXEIR-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.65

PSA 97.64

MR 85.8006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.99775

PM7_Total_Energy_ev -3719.12484

PM7_Electronic_Energy_ev -23451.33887

PM7_Dipole_Debye 3.83575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 342.29

PM7_COSMO_Volue_cubic_ang 365.12

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 3.3433510823587955

OPENEYE_Name 4-[[(~{E})-3-(4-chlorophenyl)-3-oxo-prop-1-enyl]amino]benzenesulfonamide

SMILES c1cc(ccc1C(=O)C=CNc2ccc(cc2)S(=O)(=O)N)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)/C=C/Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/f/h17H2

InChI_3D 1S/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/b10-9+

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,13,14,9,12,10,11,15,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;w13;s9s13;;s10s14;d15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;2.5996,-5.5027,0;.8646,-5.5027,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,-4,0;1.7321,-6.0104,0;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-8.0104,0;1.7321,-3,0;-.866,-1.5,0;2.7321,-7.0104,0;.7321,-7.0104,0;1.7321,-7.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;3.0333,-5.7514,0;.4308,-5.7514,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-8.2604,0;1.299,-8.2604,0;2.1651,-2.75,0;

Duplicates CHEMBL5186367_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t0.sdf

Formula	C₁₅H₁₃ClN₂O₃S
MW	336.79
InChIKey	ZRBTYTIOTKXEIR-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.65
PSA	97.64
MR	85.8006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.99775
PM7_Total_Energy_ev	-3719.12484
PM7_Electronic_Energy_ev	-23451.33887
PM7_Dipole_Debye	3.83575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	342.29
PM7_COSMO_Volue_cubic_ang	365.12
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	3.3433510823587955
OPENEYE_Name	4-[[(~{E})-3-(4-chlorophenyl)-3-oxo-prop-1-enyl]amino]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C=CNc2ccc(cc2)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)/C=C/Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/f/h17H2
InChI_3D	1S/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/b10-9+
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,13,14,9,12,10,11,15,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;w13;s9s13;;s10s14;d15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;2.5996,-5.5027,0;.8646,-5.5027,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,-4,0;1.7321,-6.0104,0;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-8.0104,0;1.7321,-3,0;-.866,-1.5,0;2.7321,-7.0104,0;.7321,-7.0104,0;1.7321,-7.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;3.0333,-5.7514,0;.4308,-5.7514,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-8.2604,0;1.299,-8.2604,0;2.1651,-2.75,0;
Duplicates	CHEMBL5186367_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t0.sdf