CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49410 (14241)

Formula C₇H₅ClO₂

MW 156.57

InChIKey LULAYUGMBFYYEX-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.0382

PSA 37.3

MR 38.4113

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.6828

PM7_Total_Energy_ev -1784.90178

PM7_Electronic_Energy_ev -7736.82859

PM7_Dipole_Debye 3.00196

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.146

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 170.42

PM7_COSMO_Volue_cubic_ang 167.34

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 10.146

PM7_Energy_Gap_ev 9.024

PM7_Global_Hardness_ev 4.512

PM7_Global_Softness_ev 0.22163120567375885

PM7_Chemical_Potential_ev -5.634

PM7_Electronigativity_ev 5.634

PM7_Back_Donation_Energy_ev -1.128

PM7_Electrophilicity_ev 3.517503989361702

OPENEYE_Name 3-chlorobenzoic acid

SMILES c1cc(cc(c1)Cl)C(=O)O

Canonical_SMILES Clc1cccc(c1)C(=O)O

InChI 1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/f/h9H

InChI_3D 1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/F:1,2,3,4,5,6,7,10,9,8/rA:15nCCCCCCCOOClHHHHH/rB:d1;s1;;s2d4;d3s4;s5;d7;s7;s6;s1;s2;s3;s4;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;

Duplicates ChEBI49410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49410.sdf

Formula	C₇H₅ClO₂
MW	156.57
InChIKey	LULAYUGMBFYYEX-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.0382
PSA	37.3
MR	38.4113
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.6828
PM7_Total_Energy_ev	-1784.90178
PM7_Electronic_Energy_ev	-7736.82859
PM7_Dipole_Debye	3.00196
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.146
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	170.42
PM7_COSMO_Volue_cubic_ang	167.34
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	10.146
PM7_Energy_Gap_ev	9.024
PM7_Global_Hardness_ev	4.512
PM7_Global_Softness_ev	0.22163120567375885
PM7_Chemical_Potential_ev	-5.634
PM7_Electronigativity_ev	5.634
PM7_Back_Donation_Energy_ev	-1.128
PM7_Electrophilicity_ev	3.517503989361702
OPENEYE_Name	3-chlorobenzoic acid
SMILES	c1cc(cc(c1)Cl)C(=O)O
Canonical_SMILES	Clc1cccc(c1)C(=O)O
InChI	1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/f/h9H
InChI_3D	1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/F:1,2,3,4,5,6,7,10,9,8/rA:15nCCCCCCCOOClHHHHH/rB:d1;s1;;s2d4;d3s4;s5;d7;s7;s6;s1;s2;s3;s4;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;
Duplicates	ChEBI49410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49410.sdf