CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195449_t0 (108524)

Formula C₆H₁₂O₂

MW 116.16

InChIKey FBLPDPUHAXQBLV-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 1

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 0.41

logP 0.5939

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.04843

PM7_Total_Energy_ev -1489.99313

PM7_Electronic_Energy_ev -6888.50517

PM7_Dipole_Debye 3.60401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.365

PM7_LUMO_Energy_ev 0.326

PM7_COSMO_Area_square_ang 162.55

PM7_COSMO_Volue_cubic_ang 160.83

PM7_Electron_Affinity_ev -0.326

PM7_Ionization_Energy_ev 10.365

PM7_Energy_Gap_ev 10.691

PM7_Global_Hardness_ev 5.3455

PM7_Global_Softness_ev 0.18707323917313629

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.336375

PM7_Electrophilicity_ev 2.3566906977831823

OPENEYE_Name (3~{S})-1-hydroxy-3-methyl-pentan-2-one

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

Canonical_SMILES CC[C@@H](C(=O)CO)C

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

InChI_3D 1S/C6H12O2/c1-3-5(2)6(8)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1

AuxInfo 1/0/N:2,3,5,4,6,1,8,7/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s2;s1s3s5;d1;s4;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.2321,-.134,0;.366,1.366,0;-.5,-.866,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-2.4821,.299,0;-1.9821,-.567,0;-2.6651,-.384,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-.067,-1.116,0;-.933,-.616,0;-1.616,.799,0;-1.116,-.067,0;-.75,1.299,0;-.75,-2.1651,0;

Duplicates ChEBI195449_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t0.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	FBLPDPUHAXQBLV-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	1
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	0.41
logP	0.5939
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.04843
PM7_Total_Energy_ev	-1489.99313
PM7_Electronic_Energy_ev	-6888.50517
PM7_Dipole_Debye	3.60401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.365
PM7_LUMO_Energy_ev	0.326
PM7_COSMO_Area_square_ang	162.55
PM7_COSMO_Volue_cubic_ang	160.83
PM7_Electron_Affinity_ev	-0.326
PM7_Ionization_Energy_ev	10.365
PM7_Energy_Gap_ev	10.691
PM7_Global_Hardness_ev	5.3455
PM7_Global_Softness_ev	0.18707323917313629
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.336375
PM7_Electrophilicity_ev	2.3566906977831823
OPENEYE_Name	(3~{S})-1-hydroxy-3-methyl-pentan-2-one
SMILES	C(=O)(CO)C(C)CC
Canonical_SMILES	CC[C@@H](C(=O)CO)C
InChI	1/C6H12O2/c1-3-5(2)6(8)4-7/h5,7H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2/c1-3-5(2)6(8)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
AuxInfo	1/0/N:2,3,5,4,6,1,8,7/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s2;s1s3s5;d1;s4;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.2321,-.134,0;.366,1.366,0;-.5,-.866,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-2.4821,.299,0;-1.9821,-.567,0;-2.6651,-.384,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-.067,-1.116,0;-.933,-.616,0;-1.616,.799,0;-1.116,-.067,0;-.75,1.299,0;-.75,-2.1651,0;
Duplicates	ChEBI195449_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t0.sdf