CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196413_t0 (2539203)

Formula C₁₃H₈ClFN₂O₄

MW 310.67

InChIKey RVWLOJJESNTOPH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.8328

PSA 98.99

MR 74.8887

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.7915

PM7_Total_Energy_ev -3987.75691

PM7_Electronic_Energy_ev -23775.52988

PM7_Dipole_Debye 5.13053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -1.869

PM7_COSMO_Area_square_ang 291.89

PM7_COSMO_Volue_cubic_ang 313.22

PM7_Electron_Affinity_ev 1.869

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.911

PM7_Electronigativity_ev 5.911

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 4.322107991093518

OPENEYE_Name ~{N}-(2-chloro-4-nitro-phenyl)-3-fluoro-2-hydroxy-benzamide

SMILES c1cc(c(c(c1)F)O)C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]

Canonical_SMILES Clc1cc(ccc1NC(=O)c1cccc(c1O)F)[N](=O)O

InChI 1/C13H8ClFN2O4/c14-9-6-7(17(20)21)4-5-11(9)16-13(19)8-2-1-3-10(15)12(8)18/h1-6,18H,(H,16,19)/f/h16H

InChI_3D 1S/C13H9ClFN2O4/c14-9-6-7(17(20)21)4-5-11(9)16-13(19)8-2-1-3-10(15)12(8)18/h1-6,18H,(H,16,19)(H,20,21)

AuxInfo 1/1/N:1,2,5,4,3,6,9,7,12,11,8,10,13,21,20,14,15,19,17,16,18/E:(20,21)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCCNN+O-OOOFClHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;d7;d5s10;s6d8;s7;s8s13;s9;s15;d13;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s19;/rC:-.8675,.4975,0;;3.4604,-1.0115,0;4.3257,-1.5128,0;-.8675,1.5027,0;5.1998,-.0139,0;.8675,.4975,0;3.4648,-.0063,0;5.1954,-1.0191,0;.8675,1.5027,0;0,2.0104,0;4.3346,.4976,0;1.7328,-.0038,0;2.5995,.495,0;6.0585,-1.5242,0;6.9274,-1.0292,0;1.7313,-1.0038,0;6.0526,-2.5241,0;1.735,2.0001,0;0,3.0104,0;4.339,1.4976,0;-1.3001,.2469,0;0,-.5,0;3.0267,-1.2602,0;4.3235,-2.0128,0;-1.3012,1.7514,0;5.6347,.2329,0;2.6003,.995,0;1.7365,2.5001,0;

Duplicates CHEMBL5196413_t0;CHEMBL5196413_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196413_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196413_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196413_t0.sdf

Formula	C₁₃H₈ClFN₂O₄
MW	310.67
InChIKey	RVWLOJJESNTOPH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.8328
PSA	98.99
MR	74.8887
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.7915
PM7_Total_Energy_ev	-3987.75691
PM7_Electronic_Energy_ev	-23775.52988
PM7_Dipole_Debye	5.13053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-1.869
PM7_COSMO_Area_square_ang	291.89
PM7_COSMO_Volue_cubic_ang	313.22
PM7_Electron_Affinity_ev	1.869
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.911
PM7_Electronigativity_ev	5.911
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	4.322107991093518
OPENEYE_Name	~{N}-(2-chloro-4-nitro-phenyl)-3-fluoro-2-hydroxy-benzamide
SMILES	c1cc(c(c(c1)F)O)C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1cc(ccc1NC(=O)c1cccc(c1O)F)[N](=O)O
InChI	1/C13H8ClFN2O4/c14-9-6-7(17(20)21)4-5-11(9)16-13(19)8-2-1-3-10(15)12(8)18/h1-6,18H,(H,16,19)/f/h16H
InChI_3D	1S/C13H9ClFN2O4/c14-9-6-7(17(20)21)4-5-11(9)16-13(19)8-2-1-3-10(15)12(8)18/h1-6,18H,(H,16,19)(H,20,21)
AuxInfo	1/1/N:1,2,5,4,3,6,9,7,12,11,8,10,13,21,20,14,15,19,17,16,18/E:(20,21)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCCNN+O-OOOFClHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;d7;d5s10;s6d8;s7;s8s13;s9;s15;d13;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s19;/rC:-.8675,.4975,0;;3.4604,-1.0115,0;4.3257,-1.5128,0;-.8675,1.5027,0;5.1998,-.0139,0;.8675,.4975,0;3.4648,-.0063,0;5.1954,-1.0191,0;.8675,1.5027,0;0,2.0104,0;4.3346,.4976,0;1.7328,-.0038,0;2.5995,.495,0;6.0585,-1.5242,0;6.9274,-1.0292,0;1.7313,-1.0038,0;6.0526,-2.5241,0;1.735,2.0001,0;0,3.0104,0;4.339,1.4976,0;-1.3001,.2469,0;0,-.5,0;3.0267,-1.2602,0;4.3235,-2.0128,0;-1.3012,1.7514,0;5.6347,.2329,0;2.6003,.995,0;1.7365,2.5001,0;
Duplicates	CHEMBL5196413_t0;CHEMBL5196413_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196413_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196413_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196413_t0.sdf