CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16370_s0_t1 (5594)

Formula C₆H₇O₃

MW 127.12

InChIKey JUOPGIRJUCFNBD-SSZGBYJXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 0.1521

PSA 57.53

MR 31.3016

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.30935

PM7_Total_Energy_ev -1719.5538

PM7_Electronic_Energy_ev -7474.0925

PM7_Dipole_Debye 6.22718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.196

PM7_LUMO_Energy_ev 5.235

PM7_COSMO_Area_square_ang 148.87

PM7_COSMO_Volue_cubic_ang 145.88

PM7_Electron_Affinity_ev -5.235

PM7_Ionization_Energy_ev 4.196

PM7_Energy_Gap_ev 9.431

PM7_Global_Hardness_ev 4.7155

PM7_Global_Softness_ev 0.2120665889089174

PM7_Chemical_Potential_ev 0.5195

PM7_Electronigativity_ev -0.5195

PM7_Back_Donation_Energy_ev -1.178875

PM7_Electrophilicity_ev 0.028616292015692928

OPENEYE_Name (5~{S})-5-hydroxy-3-oxo-cyclohexen-1-olate

SMILES C1=C(CC(CC1=O)O)[O-]

Canonical_SMILES O[C@H]1CC(=CC(=O)C1)O

InChI 1/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/p-1/fC6H7O3/h7h/q-1

InChI_3D 1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/t6-/m0/s1

AuxInfo 1/1/N:1,5,4,3,2,6,7,8,9/F:m/rA:16cCCCCCCO-OOHHHHHHH/rB:s1;d1;s2;s3;s4s5;s3;d2;s6;s1;s4;s4;s5;s5;s6;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.7328,-.0038,0;-1.1275,3.3488,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9574,3.8189,0;

Duplicates ChEBI16370_s0_t1;ChEBI77638_s0_t0;ChEBI77638_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t1.sdf

Formula	C₆H₇O₃
MW	127.12
InChIKey	JUOPGIRJUCFNBD-SSZGBYJXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	0.1521
PSA	57.53
MR	31.3016
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.30935
PM7_Total_Energy_ev	-1719.5538
PM7_Electronic_Energy_ev	-7474.0925
PM7_Dipole_Debye	6.22718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.196
PM7_LUMO_Energy_ev	5.235
PM7_COSMO_Area_square_ang	148.87
PM7_COSMO_Volue_cubic_ang	145.88
PM7_Electron_Affinity_ev	-5.235
PM7_Ionization_Energy_ev	4.196
PM7_Energy_Gap_ev	9.431
PM7_Global_Hardness_ev	4.7155
PM7_Global_Softness_ev	0.2120665889089174
PM7_Chemical_Potential_ev	0.5195
PM7_Electronigativity_ev	-0.5195
PM7_Back_Donation_Energy_ev	-1.178875
PM7_Electrophilicity_ev	0.028616292015692928
OPENEYE_Name	(5~{S})-5-hydroxy-3-oxo-cyclohexen-1-olate
SMILES	C1=C(CC(CC1=O)O)[O-]
Canonical_SMILES	O[C@H]1CC(=CC(=O)C1)O
InChI	1/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/p-1/fC6H7O3/h7h/q-1
InChI_3D	1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/t6-/m0/s1
AuxInfo	1/1/N:1,5,4,3,2,6,7,8,9/F:m/rA:16cCCCCCCO-OOHHHHHHH/rB:s1;d1;s2;s3;s4s5;s3;d2;s6;s1;s4;s4;s5;s5;s6;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.7328,-.0038,0;-1.1275,3.3488,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9574,3.8189,0;
Duplicates	ChEBI16370_s0_t1;ChEBI77638_s0_t0;ChEBI77638_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t1.sdf