CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19338_t0 (7116)

Formula C₇H₇O₅

MW 171.13

InChIKey VAKFRAZWNDUNDE-UFXCHAIANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

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 -1.02

logP -0.4216

PSA 88.51

MR 38.1348

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.41383

PM7_Total_Energy_ev -2433.11891

PM7_Electronic_Energy_ev -11238.34067

PM7_Dipole_Debye 9.61946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.228

PM7_LUMO_Energy_ev 2.995

PM7_COSMO_Area_square_ang 191.02

PM7_COSMO_Volue_cubic_ang 194.31

PM7_Electron_Affinity_ev -2.995

PM7_Ionization_Energy_ev 5.228

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -1.1165

PM7_Electronigativity_ev 1.1165

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 0.15159579837042442

OPENEYE_Name 2,4,6-trioxoheptanoate

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

Canonical_SMILES CC(=O)CC(=O)CC(=O)C(=O)O

InChI 1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1/fC7H7O5/q-1

InChI_3D 1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)

AuxInfo 1/1/N:5,7,6,3,4,1,2,11,12,9,8,10/E:(11,12)/F:m/E:m/rA:19nCCCCCCCO-OOOOHHHHHHH/rB:s1;;;s3;s1s4;s3s4;s2;d1;d2;d3;d4;s5;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-3,1.7321,0;-1,1.7321,0;-3.5,2.5981,0;-.5,.866,0;-2,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-3.5,.866,0;-.5,2.5981,0;-3.933,2.3481,0;-3.067,2.8481,0;-3.75,3.0311,0;-.933,.616,0;-.067,1.116,0;-2,2.2321,0;-2,1.2321,0;

Duplicates ChEBI19338_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t0.sdf

Formula	C₇H₇O₅
MW	171.13
InChIKey	VAKFRAZWNDUNDE-UFXCHAIANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
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	-1.02
logP	-0.4216
PSA	88.51
MR	38.1348
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.41383
PM7_Total_Energy_ev	-2433.11891
PM7_Electronic_Energy_ev	-11238.34067
PM7_Dipole_Debye	9.61946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.228
PM7_LUMO_Energy_ev	2.995
PM7_COSMO_Area_square_ang	191.02
PM7_COSMO_Volue_cubic_ang	194.31
PM7_Electron_Affinity_ev	-2.995
PM7_Ionization_Energy_ev	5.228
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-1.1165
PM7_Electronigativity_ev	1.1165
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	0.15159579837042442
OPENEYE_Name	2,4,6-trioxoheptanoate
SMILES	C(=O)(C(=O)[O-])CC(=O)CC(=O)C
Canonical_SMILES	CC(=O)CC(=O)CC(=O)C(=O)O
InChI	1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1/fC7H7O5/q-1
InChI_3D	1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)
AuxInfo	1/1/N:5,7,6,3,4,1,2,11,12,9,8,10/E:(11,12)/F:m/E:m/rA:19nCCCCCCCO-OOOOHHHHHHH/rB:s1;;;s3;s1s4;s3s4;s2;d1;d2;d3;d4;s5;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-3,1.7321,0;-1,1.7321,0;-3.5,2.5981,0;-.5,.866,0;-2,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-3.5,.866,0;-.5,2.5981,0;-3.933,2.3481,0;-3.067,2.8481,0;-3.75,3.0311,0;-.933,.616,0;-.067,1.116,0;-2,2.2321,0;-2,1.2321,0;
Duplicates	ChEBI19338_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t0.sdf