CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19345_s0_t0 (7120)

Formula C₆H₄Cl₂O₅

MW 227

InChIKey PWUASGXACKVWSY-QDFDZLRMNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.3296

PSA 91.67

MR 44.2916

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.65521

PM7_Total_Energy_ev -2803.79374

PM7_Electronic_Energy_ev -13081.29972

PM7_Dipole_Debye 10.79132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.414

PM7_LUMO_Energy_ev 5.833

PM7_COSMO_Area_square_ang 209.24

PM7_COSMO_Volue_cubic_ang 222.45

PM7_Electron_Affinity_ev -5.833

PM7_Ionization_Energy_ev 2.414

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev 1.7095

PM7_Electronigativity_ev -1.7095

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 0.3543579786589063

OPENEYE_Name (2~{S},4~{S})-2,4-dichloro-3-oxo-hexanedioate

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

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

InChI 1/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)/p-2/fC6H4Cl2O5/q-2

InChI_3D 1S/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)/t2-,4-/m0/s1

AuxInfo 1/1/N:4,6,2,5,1,3,13,12,7,10,9,8,11/E:(9,10)(12,13)/F:m/E:m/rA:17cCCCCCCO-O-OOOClClHHHH/rB:;;s2;s1s3;s1s4;s2;s3;d1;d2;d3;s5;s6;s4;s4;s5;s6;/rC:;-1.5,2.5981,0;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-2.5,2.5981,0;-.5,-2.5981,0;1,0,0;-1,3.4641,0;-2,-1.7321,0;.366,-1.366,0;-1.366,.366,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,-.616,0;-.067,1.116,0;

Duplicates ChEBI19345_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t0.sdf

Formula	C₆H₄Cl₂O₅
MW	227
InChIKey	PWUASGXACKVWSY-QDFDZLRMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.3296
PSA	91.67
MR	44.2916
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.65521
PM7_Total_Energy_ev	-2803.79374
PM7_Electronic_Energy_ev	-13081.29972
PM7_Dipole_Debye	10.79132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.414
PM7_LUMO_Energy_ev	5.833
PM7_COSMO_Area_square_ang	209.24
PM7_COSMO_Volue_cubic_ang	222.45
PM7_Electron_Affinity_ev	-5.833
PM7_Ionization_Energy_ev	2.414
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	1.7095
PM7_Electronigativity_ev	-1.7095
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	0.3543579786589063
OPENEYE_Name	(2~{S},4~{S})-2,4-dichloro-3-oxo-hexanedioate
SMILES	C(=O)(C(C(=O)[O-])Cl)C(CC(=O)[O-])Cl
Canonical_SMILES	OC(=O)C[C@@H](C(=O)[C@@H](C(=O)O)Cl)Cl
InChI	1/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)/p-2/fC6H4Cl2O5/q-2
InChI_3D	1S/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)/t2-,4-/m0/s1
AuxInfo	1/1/N:4,6,2,5,1,3,13,12,7,10,9,8,11/E:(9,10)(12,13)/F:m/E:m/rA:17cCCCCCCO-O-OOOClClHHHH/rB:;;s2;s1s3;s1s4;s2;s3;d1;d2;d3;s5;s6;s4;s4;s5;s6;/rC:;-1.5,2.5981,0;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-2.5,2.5981,0;-.5,-2.5981,0;1,0,0;-1,3.4641,0;-2,-1.7321,0;.366,-1.366,0;-1.366,.366,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,-.616,0;-.067,1.116,0;
Duplicates	ChEBI19345_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t0.sdf