CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195499_t0 (108563)

Formula C₆H₁₂O₂

MW 116.16

InChIKey ARVGGOVEVYSUPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.5939

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.45406

PM7_Total_Energy_ev -1490.01979

PM7_Electronic_Energy_ev -6785.36012

PM7_Dipole_Debye 3.61924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.494

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 165.09

PM7_COSMO_Volue_cubic_ang 160.36

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 10.494

PM7_Energy_Gap_ev 10.802

PM7_Global_Hardness_ev 5.401

PM7_Global_Softness_ev 0.18515089798185522

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -1.35025

PM7_Electrophilicity_ev 2.401282077393075

OPENEYE_Name 1-hydroxy-4-methyl-pentan-2-one

SMILES C(=O)(CC(C)C)CO

Canonical_SMILES OCC(=O)CC(C)C

InChI 1/C6H12O2/c1-5(2)3-6(8)4-7/h5,7H,3-4H2,1-2H3

InChI_3D 1S/C6H12O2/c1-5(2)3-6(8)4-7/h5,7H,3-4H2,1-2H3

AuxInfo 1/0/N:2,3,4,5,6,1,8,7/E:(1,2)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s1;s2s3s4;d1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-1,1.7321,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,-1.9821,0;-1.5,1.7321,0;

Duplicates ChEBI195499_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t0.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	ARVGGOVEVYSUPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.5939
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.45406
PM7_Total_Energy_ev	-1490.01979
PM7_Electronic_Energy_ev	-6785.36012
PM7_Dipole_Debye	3.61924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.494
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	165.09
PM7_COSMO_Volue_cubic_ang	160.36
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	10.494
PM7_Energy_Gap_ev	10.802
PM7_Global_Hardness_ev	5.401
PM7_Global_Softness_ev	0.18515089798185522
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-1.35025
PM7_Electrophilicity_ev	2.401282077393075
OPENEYE_Name	1-hydroxy-4-methyl-pentan-2-one
SMILES	C(=O)(CC(C)C)CO
Canonical_SMILES	OCC(=O)CC(C)C
InChI	1/C6H12O2/c1-5(2)3-6(8)4-7/h5,7H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2/c1-5(2)3-6(8)4-7/h5,7H,3-4H2,1-2H3
AuxInfo	1/0/N:2,3,4,5,6,1,8,7/E:(1,2)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s1;s2s3s4;d1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-1,1.7321,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,-1.9821,0;-1.5,1.7321,0;
Duplicates	ChEBI195499_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t0.sdf