CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186294 (2528137)

Formula C₁₇H₁₅ClF₃NO₄S

MW 421.82

InChIKey MRCMNWQMINJPCR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 5.1948

PSA 91.85

MR 93.0295

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.96255

PM7_Total_Energy_ev -5499.42412

PM7_Electronic_Energy_ev -39002.41658

PM7_Dipole_Debye 4.41213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.88

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 378.41

PM7_COSMO_Volue_cubic_ang 444.1

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 9.88

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.7315

PM7_Electronigativity_ev 5.7315

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.9592735024707726

OPENEYE_Name (2~{S})-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NS(=O)(=O)c2ccc(c(c2)C(F)(F)F)Cl

Canonical_SMILES OC(=O)[C@@H](NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)CCc1ccccc1

InChI 1/C17H15ClF3NO4S/c18-14-8-7-12(10-13(14)17(19,20)21)27(25,26)22-15(16(23)24)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15,22H,6,9H2,(H,23,24)/f/h23H

InChI_3D 1S/C17H15ClF3NO4S/c18-14-8-7-12(10-13(14)17(19,20)21)27(25,26)22-15(16(23)24)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15,22H,6,9H2,(H,23,24)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,15,8,9,11,10,12,16,13,17,27,23,24,25,18,19,22,20,21,26/E:(2,3)(4,5)(19,20,21)(23,24)(25,26)/F:1,2,3,4,5,14,6,7,15,8,9,11,10,12,16,13,17,27,23,24,25,18,22,19,20,21,26/E:(2,3)(4,5)(19,20,21)(25,26)/CRV:27.6/rA:42cCCCCCCCCCCCCCCCCCNOOOOFFFSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;s9;s14;s13s15;s10;s16;d13;;;s13;s17;s17;s17;s11s18d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s18;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,6.5079,0;-3.4672,7.0105,0;-1.7291,8.0104,0;0,2.0104,0;-2.5997,8.513,0;-1.7321,7.0104,0;-3.4731,8.0156,0;1,5.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-2.5967,9.513,0;0,6.0104,0;1.5,4.1444,0;-.366,7.3764,0;-1.366,5.6444,0;1.5,5.8764,0;-3.5967,9.516,0;-1.5967,9.5101,0;-2.5938,10.513,0;-.866,6.5104,0;-4.3391,8.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,6.0079,0;-3.8995,6.7592,0;-1.2958,8.2598,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.433,6.2604,0;2,5.8764,0;

Duplicates CHEMBL5186294

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186294.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186294.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186294.sdf

Formula	C₁₇H₁₅ClF₃NO₄S
MW	421.82
InChIKey	MRCMNWQMINJPCR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	5.1948
PSA	91.85
MR	93.0295
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.96255
PM7_Total_Energy_ev	-5499.42412
PM7_Electronic_Energy_ev	-39002.41658
PM7_Dipole_Debye	4.41213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.88
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	378.41
PM7_COSMO_Volue_cubic_ang	444.1
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	9.88
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.7315
PM7_Electronigativity_ev	5.7315
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.9592735024707726
OPENEYE_Name	(2~{S})-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NS(=O)(=O)c2ccc(c(c2)C(F)(F)F)Cl
Canonical_SMILES	OC(=O)[C@@H](NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)CCc1ccccc1
InChI	1/C17H15ClF3NO4S/c18-14-8-7-12(10-13(14)17(19,20)21)27(25,26)22-15(16(23)24)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15,22H,6,9H2,(H,23,24)/f/h23H
InChI_3D	1S/C17H15ClF3NO4S/c18-14-8-7-12(10-13(14)17(19,20)21)27(25,26)22-15(16(23)24)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15,22H,6,9H2,(H,23,24)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,15,8,9,11,10,12,16,13,17,27,23,24,25,18,19,22,20,21,26/E:(2,3)(4,5)(19,20,21)(23,24)(25,26)/F:1,2,3,4,5,14,6,7,15,8,9,11,10,12,16,13,17,27,23,24,25,18,22,19,20,21,26/E:(2,3)(4,5)(19,20,21)(25,26)/CRV:27.6/rA:42cCCCCCCCCCCCCCCCCCNOOOOFFFSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;s9;s14;s13s15;s10;s16;d13;;;s13;s17;s17;s17;s11s18d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s18;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,6.5079,0;-3.4672,7.0105,0;-1.7291,8.0104,0;0,2.0104,0;-2.5997,8.513,0;-1.7321,7.0104,0;-3.4731,8.0156,0;1,5.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-2.5967,9.513,0;0,6.0104,0;1.5,4.1444,0;-.366,7.3764,0;-1.366,5.6444,0;1.5,5.8764,0;-3.5967,9.516,0;-1.5967,9.5101,0;-2.5938,10.513,0;-.866,6.5104,0;-4.3391,8.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,6.0079,0;-3.8995,6.7592,0;-1.2958,8.2598,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.433,6.2604,0;2,5.8764,0;
Duplicates	CHEMBL5186294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186294.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186294.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186294.sdf