CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192119 (2534485)

Formula C₁₇H₁₃Cl₂F₃N₂O₄S

MW 469.27

InChIKey KMGGXLVAMCCVAX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 5.3547

PSA 95.09

MR 98.0387

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.06505

PM7_Total_Energy_ev -5921.48882

PM7_Electronic_Energy_ev -43184.01628

PM7_Dipole_Debye 6.99268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -2.041

PM7_COSMO_Area_square_ang 387.81

PM7_COSMO_Volue_cubic_ang 462.42

PM7_Electron_Affinity_ev 2.041

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -5.82

PM7_Electronigativity_ev 5.82

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 4.481661815295052

OPENEYE_Name 4-[[cyclopropyl-(3,5-dichloro-2,4,6-trifluoro-phenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1C(=O)NO)CN(C2CC2)S(=O)(=O)c3c(c(c(c(c3F)Cl)F)Cl)F

Canonical_SMILES ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1c(F)c(Cl)c(c(c1F)Cl)F)C1CC1

InChI 1/C17H13Cl2F3N2O4S/c18-11-13(20)12(19)15(22)16(14(11)21)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)/f/h23H

InChI_3D 1S/C17H13Cl2F3N2O4S/c18-11-13(20)12(19)15(22)16(14(11)21)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)

AuxInfo 1/1/N:3,4,1,2,14,15,17,6,5,16,11,12,9,7,8,10,13,28,29,26,24,25,18,19,20,23,21,22,27/E:(1,2)(3,4)(5,6)(11,12)(14,15)(18,19)(21,22)(27,28)/F:m/E:m/CRV:29.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFFFSClClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7s8;s7d9;d8s9;s5;;s14;s14s15;s6;s13;s16s17;d13;;;s18;s7;s8;s9;s10s19d21d22;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7335,6.0104,0;-2.6033,4.5091,0;-3.4686,6.0129,0;-1.7321,5.0104,0;-2.5974,6.5142,0;-3.476,5.0078,0;0,-1,0;2.1601,4.1184,0;2.5025,5.0579,0;1.5155,4.8854,0;0,3.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-.366,5.3764,0;-1.366,3.6444,0;.866,-2.5,0;-.8668,6.5092,0;-2.6018,3.5091,0;-4.3324,6.5167,0;-.866,4.5104,0;-2.5945,7.5142,0;-4.3428,4.509,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5931,3.8684,0;1.8388,3.7352,0;2.503,5.5579,0;2.9948,4.9708,0;1.3449,5.3554,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL5192119

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192119.sdf

Formula	C₁₇H₁₃Cl₂F₃N₂O₄S
MW	469.27
InChIKey	KMGGXLVAMCCVAX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	5.3547
PSA	95.09
MR	98.0387
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.06505
PM7_Total_Energy_ev	-5921.48882
PM7_Electronic_Energy_ev	-43184.01628
PM7_Dipole_Debye	6.99268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-2.041
PM7_COSMO_Area_square_ang	387.81
PM7_COSMO_Volue_cubic_ang	462.42
PM7_Electron_Affinity_ev	2.041
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-5.82
PM7_Electronigativity_ev	5.82
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	4.481661815295052
OPENEYE_Name	4-[[cyclopropyl-(3,5-dichloro-2,4,6-trifluoro-phenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)CN(C2CC2)S(=O)(=O)c3c(c(c(c(c3F)Cl)F)Cl)F
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1c(F)c(Cl)c(c(c1F)Cl)F)C1CC1
InChI	1/C17H13Cl2F3N2O4S/c18-11-13(20)12(19)15(22)16(14(11)21)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)/f/h23H
InChI_3D	1S/C17H13Cl2F3N2O4S/c18-11-13(20)12(19)15(22)16(14(11)21)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)
AuxInfo	1/1/N:3,4,1,2,14,15,17,6,5,16,11,12,9,7,8,10,13,28,29,26,24,25,18,19,20,23,21,22,27/E:(1,2)(3,4)(5,6)(11,12)(14,15)(18,19)(21,22)(27,28)/F:m/E:m/CRV:29.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFFFSClClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7s8;s7d9;d8s9;s5;;s14;s14s15;s6;s13;s16s17;d13;;;s18;s7;s8;s9;s10s19d21d22;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7335,6.0104,0;-2.6033,4.5091,0;-3.4686,6.0129,0;-1.7321,5.0104,0;-2.5974,6.5142,0;-3.476,5.0078,0;0,-1,0;2.1601,4.1184,0;2.5025,5.0579,0;1.5155,4.8854,0;0,3.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-.366,5.3764,0;-1.366,3.6444,0;.866,-2.5,0;-.8668,6.5092,0;-2.6018,3.5091,0;-4.3324,6.5167,0;-.866,4.5104,0;-2.5945,7.5142,0;-4.3428,4.509,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5931,3.8684,0;1.8388,3.7352,0;2.503,5.5579,0;2.9948,4.9708,0;1.3449,5.3554,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL5192119
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192119.sdf