CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17589 (6485)

Formula C₆H₃ClO₄

MW 174.54

InChIKey ICMVYBXQDUXEEE-CGAYEABANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

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 1.68

logP 0.8345

PSA 74.6

MR 38.3476

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.4098

PM7_Total_Energy_ev -2226.23786

PM7_Electronic_Energy_ev -9062.15453

PM7_Dipole_Debye 2.39085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.142

PM7_LUMO_Energy_ev 6.481

PM7_COSMO_Area_square_ang 182.37

PM7_COSMO_Volue_cubic_ang 180.63

PM7_Electron_Affinity_ev -6.481

PM7_Ionization_Energy_ev 2.142

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev 2.1695

PM7_Electronigativity_ev -2.1695

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 0.5458344253739997

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

SMILES C(=CC(=O)[O-])C(=CC(=O)[O-])Cl

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

InChI 1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/fC6H3ClO4/q-2

InChI_3D 1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+

AuxInfo 1/1/N:1,2,3,4,5,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:14nCCCCCCO-O-OOClHHH/rB:w1;;s1w3;s2;s3;s5;s6;d5;d6;s4;s1;s2;s3;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;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;.5,0,0;-1,-.866,0;.5,1.7321,0;

Duplicates ChEBI17589

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17589.sdf

Formula	C₆H₃ClO₄
MW	174.54
InChIKey	ICMVYBXQDUXEEE-CGAYEABANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
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	1.68
logP	0.8345
PSA	74.6
MR	38.3476
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.4098
PM7_Total_Energy_ev	-2226.23786
PM7_Electronic_Energy_ev	-9062.15453
PM7_Dipole_Debye	2.39085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.142
PM7_LUMO_Energy_ev	6.481
PM7_COSMO_Area_square_ang	182.37
PM7_COSMO_Volue_cubic_ang	180.63
PM7_Electron_Affinity_ev	-6.481
PM7_Ionization_Energy_ev	2.142
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	2.1695
PM7_Electronigativity_ev	-2.1695
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	0.5458344253739997
OPENEYE_Name	(2~{E},4~{Z})-3-chlorohexa-2,4-dienedioate
SMILES	C(=CC(=O)[O-])C(=CC(=O)[O-])Cl
Canonical_SMILES	OC(=O)/C=CC(=C/C(=O)O)Cl
InChI	1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/fC6H3ClO4/q-2
InChI_3D	1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+
AuxInfo	1/1/N:1,2,3,4,5,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:14nCCCCCCO-O-OOClHHH/rB:w1;;s1w3;s2;s3;s5;s6;d5;d6;s4;s1;s2;s3;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;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;.5,0,0;-1,-.866,0;.5,1.7321,0;
Duplicates	ChEBI17589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17589.sdf