CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1472 (354)

Formula C₆H₅ClO₄

MW 176.56

InChIKey ICMVYBXQDUXEEE-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.8345

PSA 74.6

MR 38.3476

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.29914

PM7_Total_Energy_ev -2252.20635

PM7_Electronic_Energy_ev -9992.84422

PM7_Dipole_Debye 3.47333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.731

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 181

PM7_COSMO_Volue_cubic_ang 184.11

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 10.731

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev -6.086

PM7_Electronigativity_ev 6.086

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 3.987017868675996

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

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)/f/h8,10H

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:1,2,3,4,5,6,11,9,7,10,8/rA:16nCCCCCCOOOOClHHHHH/rB:w1;;s1w3;s2;s3;d5;d6;s5;s6;s4;s1;s2;s3;s9;s10;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;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;.5,0,0;-1,-.866,0;.5,1.7321,0;-.25,-3.0311,0;-.25,3.8971,0;

Duplicates ChEBI1472;ChEBI38428;ChEBI38432;ChEBI38433;ChEBI38435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1472.sdf

Formula	C₆H₅ClO₄
MW	176.56
InChIKey	ICMVYBXQDUXEEE-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.8345
PSA	74.6
MR	38.3476
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.29914
PM7_Total_Energy_ev	-2252.20635
PM7_Electronic_Energy_ev	-9992.84422
PM7_Dipole_Debye	3.47333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.731
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	181
PM7_COSMO_Volue_cubic_ang	184.11
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	10.731
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	-6.086
PM7_Electronigativity_ev	6.086
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	3.987017868675996
OPENEYE_Name	(2~{E},4~{Z})-3-chlorohexa-2,4-dienedioic acid
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)/f/h8,10H
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:1,2,3,4,5,6,11,9,7,10,8/rA:16nCCCCCCOOOOClHHHHH/rB:w1;;s1w3;s2;s3;d5;d6;s5;s6;s4;s1;s2;s3;s9;s10;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;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;.5,0,0;-1,-.866,0;.5,1.7321,0;-.25,-3.0311,0;-.25,3.8971,0;
Duplicates	ChEBI1472;ChEBI38428;ChEBI38432;ChEBI38433;ChEBI38435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1472.sdf