CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27895 (7898)

Formula C₆H₅ClO₄

MW 176.56

InChIKey OZNNVVBQWHRHHH-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 3

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 -149.08057

PM7_Total_Energy_ev -2252.17961

PM7_Electronic_Energy_ev -9531.8581

PM7_Dipole_Debye 1.49399

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.351

PM7_LUMO_Energy_ev -1.899

PM7_COSMO_Area_square_ang 188.22

PM7_COSMO_Volue_cubic_ang 183.07

PM7_Electron_Affinity_ev 1.899

PM7_Ionization_Energy_ev 10.351

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -6.125

PM7_Electronigativity_ev 6.125

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 4.438668362517747

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

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

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

InChI 1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+

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

Duplicates ChEBI27895;ChEBI38434

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27895.sdf

Formula	C₆H₅ClO₄
MW	176.56
InChIKey	OZNNVVBQWHRHHH-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	3
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	-149.08057
PM7_Total_Energy_ev	-2252.17961
PM7_Electronic_Energy_ev	-9531.8581
PM7_Dipole_Debye	1.49399
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.351
PM7_LUMO_Energy_ev	-1.899
PM7_COSMO_Area_square_ang	188.22
PM7_COSMO_Volue_cubic_ang	183.07
PM7_Electron_Affinity_ev	1.899
PM7_Ionization_Energy_ev	10.351
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-6.125
PM7_Electronigativity_ev	6.125
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	4.438668362517747
OPENEYE_Name	(2~{E},4~{Z})-2-chlorohexa-2,4-dienedioic acid
SMILES	C(=CC(=O)O)C=C(C(=O)O)Cl
Canonical_SMILES	OC(=O)/C=CC=C(/C(=O)O)Cl
InChI	1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+
AuxInfo	1/1/N:1,3,2,4,5,6,11,7,9,8,10/E:(8,9)(10,11)/F:1,3,2,4,5,6,11,9,7,10,8/rA:16nCCCCCCOOOOClHHHHH/rB:w1;s1;w3;s2;s4;d5;d6;s5;s6;s4;s1;s2;s3;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;1,1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-3.0311,0;-.25,3.8971,0;
Duplicates	ChEBI27895;ChEBI38434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27895.sdf