CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30748 (8923)

Formula C₇H₄Cl₂O₂

MW 191.01

InChIKey ATCRIUVQKHMXSH-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 -78.03617

PM7_Total_Energy_ev -2038.31882

PM7_Electronic_Energy_ev -9127.17814

PM7_Dipole_Debye 2.41259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.327

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 187.13

PM7_COSMO_Volue_cubic_ang 189.33

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 10.327

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -5.835

PM7_Electronigativity_ev 5.835

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 3.789762355298308

OPENEYE_Name 2,4-dichlorobenzoic acid

SMILES c1cc(cc(c1C(=O)O)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)O

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

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

AuxInfo 1/1/N:2,1,3,5,4,6,7,10,11,8,9/E:(10,11)/F:2,1,3,5,4,6,7,10,11,9,8/rA:15nCCCCCCCOOClClHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s7;s5;s6;s1;s2;s3;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.0333,1.7463,0;

Duplicates ChEBI30748

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30748.sdf

Formula	C₇H₄Cl₂O₂
MW	191.01
InChIKey	ATCRIUVQKHMXSH-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	-78.03617
PM7_Total_Energy_ev	-2038.31882
PM7_Electronic_Energy_ev	-9127.17814
PM7_Dipole_Debye	2.41259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.327
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	187.13
PM7_COSMO_Volue_cubic_ang	189.33
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	10.327
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-5.835
PM7_Electronigativity_ev	5.835
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	3.789762355298308
OPENEYE_Name	2,4-dichlorobenzoic acid
SMILES	c1cc(cc(c1C(=O)O)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)O
InChI	1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/f/h10H
InChI_3D	1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
AuxInfo	1/1/N:2,1,3,5,4,6,7,10,11,8,9/E:(10,11)/F:2,1,3,5,4,6,7,10,11,9,8/rA:15nCCCCCCCOOClClHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s7;s5;s6;s1;s2;s3;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.0333,1.7463,0;
Duplicates	ChEBI30748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30748.sdf