CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188830 (2530828)

Formula C₁₅H₁₂ClN₃O₂S

MW 333.79

InChIKey VPLLMAGUFNMOST-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.6847

PSA 83.23

MR 86.1474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.02306

PM7_Total_Energy_ev -3595.75037

PM7_Electronic_Energy_ev -24939.50913

PM7_Dipole_Debye 3.42091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 313.14

PM7_COSMO_Volue_cubic_ang 361.88

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.10317495004995

OPENEYE_Name 4-chloro-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]benzenesulfonamide

SMILES c1cc(ccc1c2cn[nH]c2)NS(=O)(=O)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)c1c[nH]nc1

InChI 1/C15H12ClN3O2S/c16-13-3-7-15(8-4-13)22(20,21)19-14-5-1-11(2-6-14)12-9-17-18-10-12/h1-10,19H,(H,17,18)/f/h17H

InChI_3D 1S/C15H12ClN3O2S/c16-13-3-7-15(8-4-13)22(20,21)19-14-5-1-11(2-6-14)12-9-17-18-10-12/h1-10,19H,(H,17,18)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,10,11,12,15,13,14,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/F:1,2,7,8,3,4,5,6,10,9,11,12,15,13,14,22,17,16,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:22.6/rA:34nCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;d9;s10s16;s13;;;s14s18d19d20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.9974,-5.7787,0;-2.5833,-6.4823,0;-.5897,-6.6975,0;-2.1756,-7.4011,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-1.9921,-5.6757,0;-1.1768,-7.5134,0;.5008,1.5426,0;1.3133,.9518,0;-2.8031,-3.8476,0;-3.3117,-5.1672,0;-1.4835,-4.3561,0;-2.3976,-4.7616,0;-.7712,-8.4275,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7035,-5.3741,0;-3.0804,-6.4286,0;-.0924,-6.749,0;-2.4712,-7.8044,0;-.7821,1.1061,0;1.2949,-.4049,0;1.789,1.1056,0;-3.3003,-3.7947,0;

Duplicates CHEMBL5188830

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188830.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188830.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188830.sdf

Formula	C₁₅H₁₂ClN₃O₂S
MW	333.79
InChIKey	VPLLMAGUFNMOST-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.6847
PSA	83.23
MR	86.1474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.02306
PM7_Total_Energy_ev	-3595.75037
PM7_Electronic_Energy_ev	-24939.50913
PM7_Dipole_Debye	3.42091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	313.14
PM7_COSMO_Volue_cubic_ang	361.88
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.10317495004995
OPENEYE_Name	4-chloro-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILES	c1cc(ccc1c2cn[nH]c2)NS(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)c1c[nH]nc1
InChI	1/C15H12ClN3O2S/c16-13-3-7-15(8-4-13)22(20,21)19-14-5-1-11(2-6-14)12-9-17-18-10-12/h1-10,19H,(H,17,18)/f/h17H
InChI_3D	1S/C15H12ClN3O2S/c16-13-3-7-15(8-4-13)22(20,21)19-14-5-1-11(2-6-14)12-9-17-18-10-12/h1-10,19H,(H,17,18)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,10,11,12,15,13,14,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/F:1,2,7,8,3,4,5,6,10,9,11,12,15,13,14,22,17,16,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:22.6/rA:34nCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;d9;s10s16;s13;;;s14s18d19d20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.9974,-5.7787,0;-2.5833,-6.4823,0;-.5897,-6.6975,0;-2.1756,-7.4011,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-1.9921,-5.6757,0;-1.1768,-7.5134,0;.5008,1.5426,0;1.3133,.9518,0;-2.8031,-3.8476,0;-3.3117,-5.1672,0;-1.4835,-4.3561,0;-2.3976,-4.7616,0;-.7712,-8.4275,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7035,-5.3741,0;-3.0804,-6.4286,0;-.0924,-6.749,0;-2.4712,-7.8044,0;-.7821,1.1061,0;1.2949,-.4049,0;1.789,1.1056,0;-3.3003,-3.7947,0;
Duplicates	CHEMBL5188830
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188830.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188830.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188830.sdf