CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15775_t0 (5165)

Formula C₆H₆O₅

MW 158.11

InChIKey RTGHRDFWYQHVFW-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 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 -0.64

logP -0.105

PSA 91.67

MR 34.6996

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.72064

PM7_Total_Energy_ev -2296.60442

PM7_Electronic_Energy_ev -9742.95876

PM7_Dipole_Debye 4.66168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.167

PM7_LUMO_Energy_ev 7.349

PM7_COSMO_Area_square_ang 181.95

PM7_COSMO_Volue_cubic_ang 177.37

PM7_Electron_Affinity_ev -7.349

PM7_Ionization_Energy_ev 2.167

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev 2.591

PM7_Electronigativity_ev -2.591

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 0.7054729928541404

OPENEYE_Name 3-oxohexanedioate

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

Canonical_SMILES OC(=O)CCC(=O)CC(=O)O

InChI 1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(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/h1-3H2,(H,8,9)(H,10,11)

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:17nCCCCCCO-O-OOOHHHHHH/rB:;;s1s2;s1;s3s5;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-.5,-2.5981,0;-2.5,2.5981,0;1,0,0;-2,-1.7321,0;-1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;

Duplicates ChEBI15775_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t0.sdf

Formula	C₆H₆O₅
MW	158.11
InChIKey	RTGHRDFWYQHVFW-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	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	-0.64
logP	-0.105
PSA	91.67
MR	34.6996
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.72064
PM7_Total_Energy_ev	-2296.60442
PM7_Electronic_Energy_ev	-9742.95876
PM7_Dipole_Debye	4.66168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.167
PM7_LUMO_Energy_ev	7.349
PM7_COSMO_Area_square_ang	181.95
PM7_COSMO_Volue_cubic_ang	177.37
PM7_Electron_Affinity_ev	-7.349
PM7_Ionization_Energy_ev	2.167
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	2.591
PM7_Electronigativity_ev	-2.591
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	0.7054729928541404
OPENEYE_Name	3-oxohexanedioate
SMILES	C(=O)(CC(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	OC(=O)CCC(=O)CC(=O)O
InChI	1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(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/h1-3H2,(H,8,9)(H,10,11)
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:17nCCCCCCO-O-OOOHHHHHH/rB:;;s1s2;s1;s3s5;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-.5,-2.5981,0;-2.5,2.5981,0;1,0,0;-2,-1.7321,0;-1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;
Duplicates	ChEBI15775_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15775_t0.sdf