CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19373_s0_t1 (7129)

Formula C₆H₂Cl₂O₅

MW 224.98

InChIKey SGFLSMGMXXTILT-RQQKXXATNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 1.2867

PSA 94.83

MR 44.7154

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.33475

PM7_Total_Energy_ev -2775.3585

PM7_Electronic_Energy_ev -12272.62135

PM7_Dipole_Debye 12.27379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.679

PM7_LUMO_Energy_ev 6.051

PM7_COSMO_Area_square_ang 211.13

PM7_COSMO_Volue_cubic_ang 214.45

PM7_Electron_Affinity_ev -6.051

PM7_Ionization_Energy_ev 2.679

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev 1.686

PM7_Electronigativity_ev -1.686

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 0.32561237113402064

OPENEYE_Name (2~{Z},4~{Z})-2,5-dichloro-3-hydroxy-hexa-2,4-dienedioate

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

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

InChI 1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,9H,(H,10,11)(H,12,13)/p-2/fC6H2Cl2O5/q-2

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

AuxInfo 1/1/N:1,2,3,6,4,5,12,13,9,7,10,8,11/E:(10,11)(12,13)/F:m/E:m/rA:15nCCCCCCOOOO-O-ClClHH/rB:w1;s1;s2;;w3s5;d4;d5;s3;s4;s5;s2;s6;s1;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-1.5,.866,0;1,-1.7321,0;-1.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;-3,1.7321,0;-1.5,-.866,0;-2,0,0;.5,0,0;-.25,2.1651,0;

Duplicates ChEBI19373_s0_t1;ChEBI31074_s0_t1;ChEBI177587_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19373_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19373_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19373_s0_t1.sdf

Formula	C₆H₂Cl₂O₅
MW	224.98
InChIKey	SGFLSMGMXXTILT-RQQKXXATNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	1.2867
PSA	94.83
MR	44.7154
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.33475
PM7_Total_Energy_ev	-2775.3585
PM7_Electronic_Energy_ev	-12272.62135
PM7_Dipole_Debye	12.27379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.679
PM7_LUMO_Energy_ev	6.051
PM7_COSMO_Area_square_ang	211.13
PM7_COSMO_Volue_cubic_ang	214.45
PM7_Electron_Affinity_ev	-6.051
PM7_Ionization_Energy_ev	2.679
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	1.686
PM7_Electronigativity_ev	-1.686
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	0.32561237113402064
OPENEYE_Name	(2~{Z},4~{Z})-2,5-dichloro-3-hydroxy-hexa-2,4-dienedioate
SMILES	C(=C(C(=O)[O-])Cl)C(=C(C(=O)[O-])Cl)O
Canonical_SMILES	OC(=O)/C(=C/C(=C(C(=O)O)/Cl)/O)/Cl
InChI	1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,9H,(H,10,11)(H,12,13)/p-2/fC6H2Cl2O5/q-2
InChI_3D	1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,9H,(H,10,11)(H,12,13)/b2-1-,4-3-
AuxInfo	1/1/N:1,2,3,6,4,5,12,13,9,7,10,8,11/E:(10,11)(12,13)/F:m/E:m/rA:15nCCCCCCOOOO-O-ClClHH/rB:w1;s1;s2;;w3s5;d4;d5;s3;s4;s5;s2;s6;s1;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-1.5,.866,0;1,-1.7321,0;-1.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;-3,1.7321,0;-1.5,-.866,0;-2,0,0;.5,0,0;-.25,2.1651,0;
Duplicates	ChEBI19373_s0_t1;ChEBI31074_s0_t1;ChEBI177587_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19373_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19373_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19373_s0_t1.sdf