CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31069 (9102)

Formula C₆H₃Cl₃O₄

MW 245.45

InChIKey AHDWVTPNJCBFTN-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.9675

PSA 74.6

MR 47.9396

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.80974

PM7_Total_Energy_ev -2758.85092

PM7_Electronic_Energy_ev -13182.90949

PM7_Dipole_Debye 1.51657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.526

PM7_LUMO_Energy_ev -1.836

PM7_COSMO_Area_square_ang 211.84

PM7_COSMO_Volue_cubic_ang 228.7

PM7_Electron_Affinity_ev 1.836

PM7_Ionization_Energy_ev 10.526

PM7_Energy_Gap_ev 8.69

PM7_Global_Hardness_ev 4.345

PM7_Global_Softness_ev 0.23014959723820483

PM7_Chemical_Potential_ev -6.181

PM7_Electronigativity_ev 6.181

PM7_Back_Donation_Energy_ev -1.08625

PM7_Electrophilicity_ev 4.396405178365938

OPENEYE_Name (2~{Z},4~{E})-2,3,5-trichlorohexa-2,4-dienedioic acid

SMILES C(=C(C(=O)O)Cl)C(=C(C(=O)O)Cl)Cl

Canonical_SMILES OC(=O)/C(=CC(=C(/C(=O)O)Cl)Cl)/Cl

InChI 1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-

AuxInfo 1/1/N:1,3,2,4,5,6,12,11,13,7,9,8,10/E:(10,11)(12,13)/F:1,3,2,4,5,6,12,11,13,9,7,10,8/rA:16nCCCCCCOOOOClClClHHH/rB:w1;s1;w3;s2;s4;d5;d6;s5;s6;s2;s3;s4;s1;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;1,-1.7321,0;-1.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;.5,0,0;-.25,-3.0311,0;-.25,3.8971,0;

Duplicates ChEBI31069

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31069.sdf

Formula	C₆H₃Cl₃O₄
MW	245.45
InChIKey	AHDWVTPNJCBFTN-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.9675
PSA	74.6
MR	47.9396
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.80974
PM7_Total_Energy_ev	-2758.85092
PM7_Electronic_Energy_ev	-13182.90949
PM7_Dipole_Debye	1.51657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.526
PM7_LUMO_Energy_ev	-1.836
PM7_COSMO_Area_square_ang	211.84
PM7_COSMO_Volue_cubic_ang	228.7
PM7_Electron_Affinity_ev	1.836
PM7_Ionization_Energy_ev	10.526
PM7_Energy_Gap_ev	8.69
PM7_Global_Hardness_ev	4.345
PM7_Global_Softness_ev	0.23014959723820483
PM7_Chemical_Potential_ev	-6.181
PM7_Electronigativity_ev	6.181
PM7_Back_Donation_Energy_ev	-1.08625
PM7_Electrophilicity_ev	4.396405178365938
OPENEYE_Name	(2~{Z},4~{E})-2,3,5-trichlorohexa-2,4-dienedioic acid
SMILES	C(=C(C(=O)O)Cl)C(=C(C(=O)O)Cl)Cl
Canonical_SMILES	OC(=O)/C(=CC(=C(/C(=O)O)Cl)Cl)/Cl
InChI	1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-
AuxInfo	1/1/N:1,3,2,4,5,6,12,11,13,7,9,8,10/E:(10,11)(12,13)/F:1,3,2,4,5,6,12,11,13,9,7,10,8/rA:16nCCCCCCOOOOClClClHHH/rB:w1;s1;w3;s2;s4;d5;d6;s5;s6;s2;s3;s4;s1;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;1,-1.7321,0;-1.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;.5,0,0;-.25,-3.0311,0;-.25,3.8971,0;
Duplicates	ChEBI31069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31069.sdf