CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15775_t1 (5166)

Formula C₆H₆O₅

MW 158.11

InChIKey FBZJRRPWOFZYPT-XSVJUZDENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

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 -0.05

logP 0.3777

PSA 94.83

MR 35.5974

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.08341

PM7_Total_Energy_ev -2296.43096

PM7_Electronic_Energy_ev -9709.19601

PM7_Dipole_Debye 2.539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.229

PM7_LUMO_Energy_ev 7.529

PM7_COSMO_Area_square_ang 181.51

PM7_COSMO_Volue_cubic_ang 174.87

PM7_Electron_Affinity_ev -7.529

PM7_Ionization_Energy_ev 2.229

PM7_Energy_Gap_ev 9.758

PM7_Global_Hardness_ev 4.879

PM7_Global_Softness_ev 0.20496003279360525

PM7_Chemical_Potential_ev 2.65

PM7_Electronigativity_ev -2.65

PM7_Back_Donation_Energy_ev -1.21975

PM7_Electrophilicity_ev 0.7196659151465464

OPENEYE_Name (~{Z})-3-hydroxyhex-2-enedioate

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

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

InChI 1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/p-2/fC6H6O5/q-2

InChI_3D 1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/b4-3-

AuxInfo 1/1/N:5,6,4,1,3,2,9,8,11,7,10/E:(8,9)(10,11)/F:m/E:m/rA:17nCCCCCCOOOO-O-HHHHHH/rB:;;w1s2;s1;s3s5;d2;d3;s1;s2;s3;s4;s5;s5;s6;s6;s9;/rC:;1.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;1,-1.7321,0;-2.5,-2.5981,0;-.5,.866,0;2.5,-.866,0;-1,-3.4641,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI15775_t1;ChEBI37440_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t1.sdf

Formula	C₆H₆O₅
MW	158.11
InChIKey	FBZJRRPWOFZYPT-XSVJUZDENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
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	-0.05
logP	0.3777
PSA	94.83
MR	35.5974
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.08341
PM7_Total_Energy_ev	-2296.43096
PM7_Electronic_Energy_ev	-9709.19601
PM7_Dipole_Debye	2.539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.229
PM7_LUMO_Energy_ev	7.529
PM7_COSMO_Area_square_ang	181.51
PM7_COSMO_Volue_cubic_ang	174.87
PM7_Electron_Affinity_ev	-7.529
PM7_Ionization_Energy_ev	2.229
PM7_Energy_Gap_ev	9.758
PM7_Global_Hardness_ev	4.879
PM7_Global_Softness_ev	0.20496003279360525
PM7_Chemical_Potential_ev	2.65
PM7_Electronigativity_ev	-2.65
PM7_Back_Donation_Energy_ev	-1.21975
PM7_Electrophilicity_ev	0.7196659151465464
OPENEYE_Name	(~{Z})-3-hydroxyhex-2-enedioate
SMILES	C(=CC(=O)[O-])(CCC(=O)[O-])O
Canonical_SMILES	OC(=O)CC/C(=C/C(=O)O)/O
InChI	1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/p-2/fC6H6O5/q-2
InChI_3D	1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/b4-3-
AuxInfo	1/1/N:5,6,4,1,3,2,9,8,11,7,10/E:(8,9)(10,11)/F:m/E:m/rA:17nCCCCCCOOOO-O-HHHHHH/rB:;;w1s2;s1;s3s5;d2;d3;s1;s2;s3;s4;s5;s5;s6;s6;s9;/rC:;1.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;1,-1.7321,0;-2.5,-2.5981,0;-.5,.866,0;2.5,-.866,0;-1,-3.4641,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI15775_t1;ChEBI37440_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t1.sdf