CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19338_t1 (7117)

Formula C₇H₇O₅

MW 171.13

InChIKey FLTNQEPGKKOMJR-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 2

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 -0.43

logP 0.0611

PSA 91.67

MR 39.0326

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.66898

PM7_Total_Energy_ev -2432.8434

PM7_Electronic_Energy_ev -11064.59043

PM7_Dipole_Debye 10.33193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.477

PM7_LUMO_Energy_ev 2.589

PM7_COSMO_Area_square_ang 193.53

PM7_COSMO_Volue_cubic_ang 190.14

PM7_Electron_Affinity_ev -2.589

PM7_Ionization_Energy_ev 5.477

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -1.444

PM7_Electronigativity_ev 1.444

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 0.2585092982891148

OPENEYE_Name (~{Z})-4-hydroxy-2,6-dioxo-hept-4-enoate

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

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

InChI 1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2,9H,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/h2,9H,3H2,1H3,(H,11,12)/b5-2-

AuxInfo 1/1/N:5,7,6,3,4,1,2,11,12,9,8,10/E:(11,12)/F:m/E:m/rA:19nCCCCCCCOOO-OOHHHHHHH/rB:s1;;;s3;s1s4;s3w4;d2;d1;s2;d3;s4;s5;s5;s5;s6;s6;s7;s12;/rC:;-.5,-.866,0;-2.5,2.5981,0;-1,1.7321,0;-3.5,2.5981,0;-.5,.866,0;-2,1.7321,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;-2,3.4641,0;-.5,2.5981,0;-3.5,3.0981,0;-3.5,2.0981,0;-4,2.5981,0;-.067,1.116,0;-.933,.616,0;-2.25,1.299,0;0,2.5981,0;

Duplicates ChEBI19338_t1;ChEBI36554_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t1.sdf

Formula	C₇H₇O₅
MW	171.13
InChIKey	FLTNQEPGKKOMJR-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	2
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	-0.43
logP	0.0611
PSA	91.67
MR	39.0326
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.66898
PM7_Total_Energy_ev	-2432.8434
PM7_Electronic_Energy_ev	-11064.59043
PM7_Dipole_Debye	10.33193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.477
PM7_LUMO_Energy_ev	2.589
PM7_COSMO_Area_square_ang	193.53
PM7_COSMO_Volue_cubic_ang	190.14
PM7_Electron_Affinity_ev	-2.589
PM7_Ionization_Energy_ev	5.477
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-1.444
PM7_Electronigativity_ev	1.444
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	0.2585092982891148
OPENEYE_Name	(~{Z})-4-hydroxy-2,6-dioxo-hept-4-enoate
SMILES	C(=O)(C(=O)[O-])CC(=CC(=O)C)O
Canonical_SMILES	CC(=O)/C=C(/CC(=O)C(=O)O)O
InChI	1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2,9H,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/h2,9H,3H2,1H3,(H,11,12)/b5-2-
AuxInfo	1/1/N:5,7,6,3,4,1,2,11,12,9,8,10/E:(11,12)/F:m/E:m/rA:19nCCCCCCCOOO-OOHHHHHHH/rB:s1;;;s3;s1s4;s3w4;d2;d1;s2;d3;s4;s5;s5;s5;s6;s6;s7;s12;/rC:;-.5,-.866,0;-2.5,2.5981,0;-1,1.7321,0;-3.5,2.5981,0;-.5,.866,0;-2,1.7321,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;-2,3.4641,0;-.5,2.5981,0;-3.5,3.0981,0;-3.5,2.0981,0;-4,2.5981,0;-.067,1.116,0;-.933,.616,0;-2.25,1.299,0;0,2.5981,0;
Duplicates	ChEBI19338_t1;ChEBI36554_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19338_t1.sdf