CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4077_t0 (1651)

Formula C₆H₈O₅

MW 160.13

InChIKey YHPMNQOQULEBNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.8

logP -1.9063

PSA 97.99

MR 33.6252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.71997

PM7_Total_Energy_ev -2320.93852

PM7_Electronic_Energy_ev -10994.79415

PM7_Dipole_Debye 2.02921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 166.7

PM7_COSMO_Volue_cubic_ang 168.96

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -5.711

PM7_Electronigativity_ev 5.711

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 3.6167133510756266

OPENEYE_Name (4~{R},5~{S},6~{R})-2,4,5,6-tetrahydroxycyclohex-2-en-1-one

SMILES C1=C(C(=O)C(C(C1O)O)O)O

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

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

InChI_3D 1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1

AuxInfo 1/0/N:1,4,2,6,3,5,9,8,11,7,10/rA:19cCCCCCCOOOOOHHHHHHHH/rB:d1;s2;s1;s3;s4s5;d3;s2;s4;s5;s6;s1;s4;s5;s6;s8;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,-1,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.3001,.2469,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.433,-1.25,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI4077_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t0.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	YHPMNQOQULEBNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.8
logP	-1.9063
PSA	97.99
MR	33.6252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.71997
PM7_Total_Energy_ev	-2320.93852
PM7_Electronic_Energy_ev	-10994.79415
PM7_Dipole_Debye	2.02921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	166.7
PM7_COSMO_Volue_cubic_ang	168.96
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-5.711
PM7_Electronigativity_ev	5.711
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	3.6167133510756266
OPENEYE_Name	(4~{R},5~{S},6~{R})-2,4,5,6-tetrahydroxycyclohex-2-en-1-one
SMILES	C1=C(C(=O)C(C(C1O)O)O)O
Canonical_SMILES	O[C@@H]1C=C(O)C(=O)[C@@H]([C@H]1O)O
InChI	1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H
InChI_3D	1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1
AuxInfo	1/0/N:1,4,2,6,3,5,9,8,11,7,10/rA:19cCCCCCCOOOOOHHHHHHHH/rB:d1;s2;s1;s3;s4s5;d3;s2;s4;s5;s6;s1;s4;s5;s6;s8;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,-1,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.3001,.2469,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.433,-1.25,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI4077_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t0.sdf