CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19345_s0_t1 (7121)

Formula C₆H₄Cl₂O₅

MW 227

InChIKey MJQODJOMMDKVDC-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 1

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 1.16

logP 1.1615

PSA 94.83

MR 45.1894

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.40036

PM7_Total_Energy_ev -2803.20949

PM7_Electronic_Energy_ev -13051.05276

PM7_Dipole_Debye 10.86118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.434

PM7_LUMO_Energy_ev 6.292

PM7_COSMO_Area_square_ang 212.63

PM7_COSMO_Volue_cubic_ang 224.17

PM7_Electron_Affinity_ev -6.292

PM7_Ionization_Energy_ev 2.434

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev 1.929

PM7_Electronigativity_ev -1.929

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 0.4264314691725877

OPENEYE_Name (~{Z},4~{S})-2,4-dichloro-3-hydroxy-hex-2-enedioate

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

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

InChI 1/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,11H,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/h2,11H,1H2,(H,9,10)(H,12,13)/b5-4-/t2-/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:17cCCCCCCOOOO-O-ClClHHHH/rB:;;s2;w1s3;s1s4;d2;d3;s1;s2;s3;s5;s6;s4;s4;s6;s9;/rC:;-1.5,-2.5981,0;1.5,.866,0;-1,-1.7321,0;1,0,0;-.5,-.866,0;-2.5,-2.5981,0;1,1.7321,0;-.5,.866,0;-1,-3.4641,0;2.5,.866,0;1.5,-.866,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;

Duplicates ChEBI19345_s0_t1;ChEBI177909_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t1.sdf

Formula	C₆H₄Cl₂O₅
MW	227
InChIKey	MJQODJOMMDKVDC-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	1
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	1.16
logP	1.1615
PSA	94.83
MR	45.1894
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.40036
PM7_Total_Energy_ev	-2803.20949
PM7_Electronic_Energy_ev	-13051.05276
PM7_Dipole_Debye	10.86118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.434
PM7_LUMO_Energy_ev	6.292
PM7_COSMO_Area_square_ang	212.63
PM7_COSMO_Volue_cubic_ang	224.17
PM7_Electron_Affinity_ev	-6.292
PM7_Ionization_Energy_ev	2.434
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	1.929
PM7_Electronigativity_ev	-1.929
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	0.4264314691725877
OPENEYE_Name	(~{Z},4~{S})-2,4-dichloro-3-hydroxy-hex-2-enedioate
SMILES	C(=C(C(=O)[O-])Cl)(C(CC(=O)[O-])Cl)O
Canonical_SMILES	OC(=O)C[C@@H](/C(=C(C(=O)O)/Cl)/O)Cl
InChI	1/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,11H,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/h2,11H,1H2,(H,9,10)(H,12,13)/b5-4-/t2-/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:17cCCCCCCOOOO-O-ClClHHHH/rB:;;s2;w1s3;s1s4;d2;d3;s1;s2;s3;s5;s6;s4;s4;s6;s9;/rC:;-1.5,-2.5981,0;1.5,.866,0;-1,-1.7321,0;1,0,0;-.5,-.866,0;-2.5,-2.5981,0;1,1.7321,0;-.5,.866,0;-1,-3.4641,0;2.5,.866,0;1.5,-.866,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;
Duplicates	ChEBI19345_s0_t1;ChEBI177909_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19345_s0_t1.sdf