CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16370_s0_t0 (5593)

Formula C₆H₈O₃

MW 128.13

InChIKey JUOPGIRJUCFNBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP 0.1521

PSA 57.53

MR 31.3016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.24587

PM7_Total_Energy_ev -1730.88447

PM7_Electronic_Energy_ev -7665.56774

PM7_Dipole_Debye 4.90936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 152.96

PM7_COSMO_Volue_cubic_ang 149.47

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 9.885

PM7_Global_Hardness_ev 4.9425

PM7_Global_Softness_ev 0.20232675771370764

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.235625

PM7_Electrophilicity_ev 2.6183769600404654

OPENEYE_Name (5~{R})-3,5-dihydroxycyclohex-2-en-1-one

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

InChI_3D 1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/t6-/m1/s1

AuxInfo 1/0/N:1,4,5,2,3,6,8,7,9/rA:17cCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;s3;s4s5;d3;s2;s6;s1;s4;s4;s5;s5;s6;s8;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;-1.7321,-.5038,0;-.9574,3.8189,0;

Duplicates ChEBI16370_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t0.sdf

Formula	C₆H₈O₃
MW	128.13
InChIKey	JUOPGIRJUCFNBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	0.1521
PSA	57.53
MR	31.3016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.24587
PM7_Total_Energy_ev	-1730.88447
PM7_Electronic_Energy_ev	-7665.56774
PM7_Dipole_Debye	4.90936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	152.96
PM7_COSMO_Volue_cubic_ang	149.47
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	9.885
PM7_Global_Hardness_ev	4.9425
PM7_Global_Softness_ev	0.20232675771370764
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.235625
PM7_Electrophilicity_ev	2.6183769600404654
OPENEYE_Name	(5~{R})-3,5-dihydroxycyclohex-2-en-1-one
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
InChI_3D	1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/t6-/m1/s1
AuxInfo	1/0/N:1,4,5,2,3,6,8,7,9/rA:17cCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;s3;s4s5;d3;s2;s6;s1;s4;s4;s5;s5;s6;s8;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;-1.7321,-.5038,0;-.9574,3.8189,0;
Duplicates	ChEBI16370_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16370_s0_t0.sdf