CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28995 (8537)

Formula C₇H₃Cl₂O₂

MW 190.01

InChIKey ATCRIUVQKHMXSH-LDCOOEIENA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.6916

PSA 37.3

MR 43.4213

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.81752

PM7_Total_Energy_ev -2026.63443

PM7_Electronic_Energy_ev -8858.9295

PM7_Dipole_Debye 11.528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.221

PM7_LUMO_Energy_ev 2.7

PM7_COSMO_Area_square_ang 186.6

PM7_COSMO_Volue_cubic_ang 188.69

PM7_Electron_Affinity_ev -2.7

PM7_Ionization_Energy_ev 5.221

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -1.2605

PM7_Electronigativity_ev 1.2605

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 0.20058834111854565

OPENEYE_Name 2,4-dichlorobenzoate

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)/p-1/fC7H3Cl2O2/q-1

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:m/E:m/rA:14nCCCCCCCO-OClClHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;d7;s5;s6;s1;s2;s3;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;

Duplicates ChEBI28995

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28995.sdf

Formula	C₇H₃Cl₂O₂
MW	190.01
InChIKey	ATCRIUVQKHMXSH-LDCOOEIENA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.6916
PSA	37.3
MR	43.4213
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.81752
PM7_Total_Energy_ev	-2026.63443
PM7_Electronic_Energy_ev	-8858.9295
PM7_Dipole_Debye	11.528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.221
PM7_LUMO_Energy_ev	2.7
PM7_COSMO_Area_square_ang	186.6
PM7_COSMO_Volue_cubic_ang	188.69
PM7_Electron_Affinity_ev	-2.7
PM7_Ionization_Energy_ev	5.221
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-1.2605
PM7_Electronigativity_ev	1.2605
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	0.20058834111854565
OPENEYE_Name	2,4-dichlorobenzoate
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)/p-1/fC7H3Cl2O2/q-1
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:m/E:m/rA:14nCCCCCCCO-OClClHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;d7;s5;s6;s1;s2;s3;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;
Duplicates	ChEBI28995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28995.sdf