CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31074_s0_t0 (9104)

Formula C₆H₄Cl₂O₅

MW 227

InChIKey PLPVRWUZGSFJJB-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.4548

PSA 91.67

MR 43.8176

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.26356

PM7_Total_Energy_ev -2801.04133

PM7_Electronic_Energy_ev -12920.24542

PM7_Dipole_Debye 4.36505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.018

PM7_LUMO_Energy_ev -1.832

PM7_COSMO_Area_square_ang 209.96

PM7_COSMO_Volue_cubic_ang 219.85

PM7_Electron_Affinity_ev 1.832

PM7_Ionization_Energy_ev 11.018

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -6.425

PM7_Electronigativity_ev 6.425

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 4.493862943609841

OPENEYE_Name (~{Z},5~{R})-2,5-dichloro-4-oxo-hex-2-enedioic acid

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

Canonical_SMILES Cl[C@H](C(=O)/C=C(/C(=O)O)Cl)C(=O)O

InChI 1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1-/t4-/m1/s1

AuxInfo 1/1/N:1,2,3,6,4,5,12,13,7,8,10,9,11/E:(10,11)(12,13)/F:1,2,3,6,4,5,12,13,7,10,8,11,9/rA:17cCCCCCCOOOOOClClHHHH/rB:w1;s1;s2;;s3s5;d3;d4;d5;s4;s5;s2;s6;s1;s6;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;-1.5,-.866,0;-.866,2.2321,0;.5,0,0;.433,1.4821,0;-.25,-3.0311,0;.25,3.8971,0;

Duplicates ChEBI31074_s0_t0;ChEBI177587_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31074_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31074_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31074_s0_t0.sdf

Formula	C₆H₄Cl₂O₅
MW	227
InChIKey	PLPVRWUZGSFJJB-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.4548
PSA	91.67
MR	43.8176
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.26356
PM7_Total_Energy_ev	-2801.04133
PM7_Electronic_Energy_ev	-12920.24542
PM7_Dipole_Debye	4.36505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.018
PM7_LUMO_Energy_ev	-1.832
PM7_COSMO_Area_square_ang	209.96
PM7_COSMO_Volue_cubic_ang	219.85
PM7_Electron_Affinity_ev	1.832
PM7_Ionization_Energy_ev	11.018
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-6.425
PM7_Electronigativity_ev	6.425
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	4.493862943609841
OPENEYE_Name	(~{Z},5~{R})-2,5-dichloro-4-oxo-hex-2-enedioic acid
SMILES	C(=C(C(=O)O)Cl)C(=O)C(C(=O)O)Cl
Canonical_SMILES	Cl[C@H](C(=O)/C=C(/C(=O)O)Cl)C(=O)O
InChI	1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1-/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,6,4,5,12,13,7,8,10,9,11/E:(10,11)(12,13)/F:1,2,3,6,4,5,12,13,7,10,8,11,9/rA:17cCCCCCCOOOOOClClHHHH/rB:w1;s1;s2;;s3s5;d3;d4;d5;s4;s5;s2;s6;s1;s6;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;-1.5,-.866,0;-.866,2.2321,0;.5,0,0;.433,1.4821,0;-.25,-3.0311,0;.25,3.8971,0;
Duplicates	ChEBI31074_s0_t0;ChEBI177587_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31074_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31074_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31074_s0_t0.sdf