CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49401 (14239)

Formula C₇H₄Cl₂O₂

MW 191.01

InChIKey VPHHJAOJUJHJKD-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

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 2.2

logP 2.6916

PSA 37.3

MR 43.4213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.7459

PM7_Total_Energy_ev -2038.31046

PM7_Electronic_Energy_ev -9049.12781

PM7_Dipole_Debye 2.79564

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.245

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 187.59

PM7_COSMO_Volue_cubic_ang 189.24

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 10.245

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -5.84

PM7_Electronigativity_ev 5.84

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 3.871237230419977

OPENEYE_Name 3,4-dichlorobenzoic acid

SMILES c1cc(c(cc1C(=O)O)Cl)Cl

Canonical_SMILES OC(=O)c1ccc(c(c1)Cl)Cl

InChI 1/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/f/h10H

InChI_3D 1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,8,9/E:(10,11)/F:1,2,3,4,5,6,7,10,11,9,8/rA:15nCCCCCCCOOClClHHHH/rB:d1;;s1d3;s2;s3d5;s4;d7;s7;s5;s6;s1;s2;s3;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0322,.2444,0;

Duplicates ChEBI49401

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49401.sdf

Formula	C₇H₄Cl₂O₂
MW	191.01
InChIKey	VPHHJAOJUJHJKD-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
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	2.2
logP	2.6916
PSA	37.3
MR	43.4213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.7459
PM7_Total_Energy_ev	-2038.31046
PM7_Electronic_Energy_ev	-9049.12781
PM7_Dipole_Debye	2.79564
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.245
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	187.59
PM7_COSMO_Volue_cubic_ang	189.24
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	10.245
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-5.84
PM7_Electronigativity_ev	5.84
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	3.871237230419977
OPENEYE_Name	3,4-dichlorobenzoic acid
SMILES	c1cc(c(cc1C(=O)O)Cl)Cl
Canonical_SMILES	OC(=O)c1ccc(c(c1)Cl)Cl
InChI	1/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/f/h10H
InChI_3D	1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,8,9/E:(10,11)/F:1,2,3,4,5,6,7,10,11,9,8/rA:15nCCCCCCCOOClClHHHH/rB:d1;;s1d3;s2;s3d5;s4;d7;s7;s5;s6;s1;s2;s3;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0322,.2444,0;
Duplicates	ChEBI49401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49401.sdf