CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48624 (14064)

Formula C₇H₃Cl₂O₂

MW 190.01

InChIKey MRUDNSFOFOQZDA-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 -113.2877

PM7_Total_Energy_ev -2026.52216

PM7_Electronic_Energy_ev -9014.83312

PM7_Dipole_Debye 10.81149

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -5.095

PM7_LUMO_Energy_ev 2.707

PM7_COSMO_Area_square_ang 183.02

PM7_COSMO_Volue_cubic_ang 188.91

PM7_Electron_Affinity_ev -2.707

PM7_Ionization_Energy_ev 5.095

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -1.194

PM7_Electronigativity_ev 1.194

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 0.18272699307869777

OPENEYE_Name 2,6-dichlorobenzoate

SMILES c1cc(c(c(c1)Cl)C(=O)[O-])Cl

Canonical_SMILES OC(=O)c1c(Cl)cccc1Cl

InChI 1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1/fC7H3Cl2O2/q-1

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

AuxInfo 1/1/N:1,2,3,5,6,4,7,10,11,8,9/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:14nCCCCCCCO-OClClHHH/rB:d1;s1;;s2d4;d3s4;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;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;

Duplicates ChEBI48624

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48624.sdf

Formula	C₇H₃Cl₂O₂
MW	190.01
InChIKey	MRUDNSFOFOQZDA-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	-113.2877
PM7_Total_Energy_ev	-2026.52216
PM7_Electronic_Energy_ev	-9014.83312
PM7_Dipole_Debye	10.81149
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-5.095
PM7_LUMO_Energy_ev	2.707
PM7_COSMO_Area_square_ang	183.02
PM7_COSMO_Volue_cubic_ang	188.91
PM7_Electron_Affinity_ev	-2.707
PM7_Ionization_Energy_ev	5.095
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-1.194
PM7_Electronigativity_ev	1.194
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	0.18272699307869777
OPENEYE_Name	2,6-dichlorobenzoate
SMILES	c1cc(c(c(c1)Cl)C(=O)[O-])Cl
Canonical_SMILES	OC(=O)c1c(Cl)cccc1Cl
InChI	1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1/fC7H3Cl2O2/q-1
InChI_3D	1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
AuxInfo	1/1/N:1,2,3,5,6,4,7,10,11,8,9/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:14nCCCCCCCO-OClClHHH/rB:d1;s1;;s2d4;d3s4;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;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;
Duplicates	ChEBI48624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48624.sdf