CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19298 (7107)

Formula C₆HCl₃O₄

MW 243.43

InChIKey AHDWVTPNJCBFTN-LDVZGNQDNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 1.9675

PSA 74.6

MR 47.9396

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.35076

PM7_Total_Energy_ev -2733.69955

PM7_Electronic_Energy_ev -12111.01204

PM7_Dipole_Debye 2.99059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.807

PM7_LUMO_Energy_ev 5.889

PM7_COSMO_Area_square_ang 216.83

PM7_COSMO_Volue_cubic_ang 227.14

PM7_Electron_Affinity_ev -5.889

PM7_Ionization_Energy_ev 2.807

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev 1.541

PM7_Electronigativity_ev -1.541

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 0.27307739190432384

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

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)/p-2/fC6HCl3O4/q-2

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:m/E:m/rA:14nCCCCCCO-O-OOClClClH/rB:w1;s1;w3;s2;s4;s5;s6;d5;d6;s2;s3;s4;s1;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;1,-1.7321,0;-1.5,2.5981,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;.5,0,0;

Duplicates ChEBI19298

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19298.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19298.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19298.sdf

Formula	C₆HCl₃O₄
MW	243.43
InChIKey	AHDWVTPNJCBFTN-LDVZGNQDNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	1.9675
PSA	74.6
MR	47.9396
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.35076
PM7_Total_Energy_ev	-2733.69955
PM7_Electronic_Energy_ev	-12111.01204
PM7_Dipole_Debye	2.99059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.807
PM7_LUMO_Energy_ev	5.889
PM7_COSMO_Area_square_ang	216.83
PM7_COSMO_Volue_cubic_ang	227.14
PM7_Electron_Affinity_ev	-5.889
PM7_Ionization_Energy_ev	2.807
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	1.541
PM7_Electronigativity_ev	-1.541
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	0.27307739190432384
OPENEYE_Name	(2~{Z},4~{E})-2,3,5-trichlorohexa-2,4-dienedioate
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)/p-2/fC6HCl3O4/q-2
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:m/E:m/rA:14nCCCCCCO-O-OOClClClH/rB:w1;s1;w3;s2;s4;s5;s6;d5;d6;s2;s3;s4;s1;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;1,-1.7321,0;-1.5,2.5981,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;.5,0,0;
Duplicates	ChEBI19298
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19298.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19298.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19298.sdf