CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195497_t0 (108560)

Formula C₅H₁₀O₂

MW 102.13

InChIKey NBEGXSQMVJTIAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

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 -0.09

logP 0.2038

PSA 37.3

MR 27.5108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.80567

PM7_Total_Energy_ev -1340.03836

PM7_Electronic_Energy_ev -5625.92706

PM7_Dipole_Debye 3.62477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.333

PM7_LUMO_Energy_ev 0.296

PM7_COSMO_Area_square_ang 145.71

PM7_COSMO_Volue_cubic_ang 138.7

PM7_Electron_Affinity_ev -0.296

PM7_Ionization_Energy_ev 10.333

PM7_Energy_Gap_ev 10.629

PM7_Global_Hardness_ev 5.3145

PM7_Global_Softness_ev 0.1881644557343118

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.328625

PM7_Electrophilicity_ev 2.3694931084768087

OPENEYE_Name 1-hydroxy-3-methyl-butan-2-one

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

Canonical_SMILES OCC(=O)C(C)C

InChI 1/C5H10O2/c1-4(2)5(7)3-6/h4,6H,3H2,1-2H3

InChI_3D 1S/C5H10O2/c1-4(2)5(7)3-6/h4,6H,3H2,1-2H3

AuxInfo 1/0/N:2,3,4,5,1,7,6/E:(1,2)/rA:17nCCCCCOOHHHHHHHHHH/rB:;;s1;s1s2s3;d1;s4;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;.366,1.366,0;-1.366,.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.067,-1.116,0;-.933,-.616,0;-.75,1.299,0;-.75,-2.1651,0;

Duplicates ChEBI195497_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t0.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	NBEGXSQMVJTIAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
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	-0.09
logP	0.2038
PSA	37.3
MR	27.5108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.80567
PM7_Total_Energy_ev	-1340.03836
PM7_Electronic_Energy_ev	-5625.92706
PM7_Dipole_Debye	3.62477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.333
PM7_LUMO_Energy_ev	0.296
PM7_COSMO_Area_square_ang	145.71
PM7_COSMO_Volue_cubic_ang	138.7
PM7_Electron_Affinity_ev	-0.296
PM7_Ionization_Energy_ev	10.333
PM7_Energy_Gap_ev	10.629
PM7_Global_Hardness_ev	5.3145
PM7_Global_Softness_ev	0.1881644557343118
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.328625
PM7_Electrophilicity_ev	2.3694931084768087
OPENEYE_Name	1-hydroxy-3-methyl-butan-2-one
SMILES	C(=O)(CO)C(C)C
Canonical_SMILES	OCC(=O)C(C)C
InChI	1/C5H10O2/c1-4(2)5(7)3-6/h4,6H,3H2,1-2H3
InChI_3D	1S/C5H10O2/c1-4(2)5(7)3-6/h4,6H,3H2,1-2H3
AuxInfo	1/0/N:2,3,4,5,1,7,6/E:(1,2)/rA:17nCCCCCOOHHHHHHHHHH/rB:;;s1;s1s2s3;d1;s4;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;.366,1.366,0;-1.366,.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.067,-1.116,0;-.933,-.616,0;-.75,1.299,0;-.75,-2.1651,0;
Duplicates	ChEBI195497_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t0.sdf