CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30793 (8940)

Formula C₇H₅ClO₂

MW 156.57

InChIKey IKCLCGXPQILATA-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 -70.17987

PM7_Total_Energy_ev -1784.83309

PM7_Electronic_Energy_ev -7856.75512

PM7_Dipole_Debye 3.55711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 167.58

PM7_COSMO_Volue_cubic_ang 166.4

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 9.093

PM7_Global_Hardness_ev 4.5465

PM7_Global_Softness_ev 0.2199494116353239

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -1.136625

PM7_Electrophilicity_ev 3.3759089684372596

OPENEYE_Name 2-chlorobenzoic acid

SMILES c1ccc(c(c1)C(=O)O)Cl

Canonical_SMILES OC(=O)c1ccccc1Cl

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

InChI_3D 1S/C7H5ClO2/c8-6-4-2-1-3-5(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;s2;d3;d4s5;s5;d7;s7;s6;s1;s2;s3;s4;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;

Duplicates ChEBI30793

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30793.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30793.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30793.sdf

Formula	C₇H₅ClO₂
MW	156.57
InChIKey	IKCLCGXPQILATA-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	-70.17987
PM7_Total_Energy_ev	-1784.83309
PM7_Electronic_Energy_ev	-7856.75512
PM7_Dipole_Debye	3.55711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	167.58
PM7_COSMO_Volue_cubic_ang	166.4
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	9.093
PM7_Global_Hardness_ev	4.5465
PM7_Global_Softness_ev	0.2199494116353239
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-1.136625
PM7_Electrophilicity_ev	3.3759089684372596
OPENEYE_Name	2-chlorobenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Cl
Canonical_SMILES	OC(=O)c1ccccc1Cl
InChI	1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H
InChI_3D	1S/C7H5ClO2/c8-6-4-2-1-3-5(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;s2;d3;d4s5;s5;d7;s7;s6;s1;s2;s3;s4;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;
Duplicates	ChEBI30793
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30793.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30793.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30793.sdf