CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177909_s0_t0 (94132)

Formula C₆H₆Cl₂O₅

MW 229.02

InChIKey PWUASGXACKVWSY-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 0.3296

PSA 91.67

MR 44.2916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.24641

PM7_Total_Energy_ev -2829.06712

PM7_Electronic_Energy_ev -13930.11743

PM7_Dipole_Debye 4.38919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.959

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 208.11

PM7_COSMO_Volue_cubic_ang 226.23

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 10.959

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -6.0995

PM7_Electronigativity_ev 6.0995

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 3.8279555767054223

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

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)/f/h9,12H

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:4,6,2,5,1,3,13,12,8,10,7,9,11/E:(9,10)(12,13)/F:4,6,2,5,1,3,13,12,10,8,7,11,9/rA:19cCCCCCCOOOOOClClHHHHHH/rB:;;s2;s1s3;s1s4;d1;d2;d3;s2;s3;s5;s6;s4;s4;s5;s6;s10;s11;/rC:;-1.5,2.5981,0;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,3.4641,0;-2,-1.7321,0;-2.5,2.5981,0;-.5,-2.5981,0;.366,-1.366,0;-1.366,.366,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,-.616,0;-.067,1.116,0;-2.75,3.0311,0;-.75,-3.0311,0;

Duplicates ChEBI177909_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177909_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177909_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177909_s0_t0.sdf

Formula	C₆H₆Cl₂O₅
MW	229.02
InChIKey	PWUASGXACKVWSY-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	0.3296
PSA	91.67
MR	44.2916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.24641
PM7_Total_Energy_ev	-2829.06712
PM7_Electronic_Energy_ev	-13930.11743
PM7_Dipole_Debye	4.38919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.959
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	208.11
PM7_COSMO_Volue_cubic_ang	226.23
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	10.959
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-6.0995
PM7_Electronigativity_ev	6.0995
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	3.8279555767054223
OPENEYE_Name	(2~{S},4~{S})-2,4-dichloro-3-oxo-hexanedioic acid
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)/f/h9,12H
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:4,6,2,5,1,3,13,12,8,10,7,9,11/E:(9,10)(12,13)/F:4,6,2,5,1,3,13,12,10,8,7,11,9/rA:19cCCCCCCOOOOOClClHHHHHH/rB:;;s2;s1s3;s1s4;d1;d2;d3;s2;s3;s5;s6;s4;s4;s5;s6;s10;s11;/rC:;-1.5,2.5981,0;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,3.4641,0;-2,-1.7321,0;-2.5,2.5981,0;-.5,-2.5981,0;.366,-1.366,0;-1.366,.366,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,-.616,0;-.067,1.116,0;-2.75,3.0311,0;-.75,-3.0311,0;
Duplicates	ChEBI177909_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177909_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177909_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177909_s0_t0.sdf