CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184950_s0 (99638)

Formula C₆H₁₂O₂

MW 116.16

InChIKey NZBRXFKHZBOFBW-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 -0.03

logP 0.5939

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.25013

PM7_Total_Energy_ev -1490.03473

PM7_Electronic_Energy_ev -6774.74009

PM7_Dipole_Debye 4.81879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.176

PM7_LUMO_Energy_ev 0.749

PM7_COSMO_Area_square_ang 165.91

PM7_COSMO_Volue_cubic_ang 161.94

PM7_Electron_Affinity_ev -0.749

PM7_Ionization_Energy_ev 10.176

PM7_Energy_Gap_ev 10.925

PM7_Global_Hardness_ev 5.4625

PM7_Global_Softness_ev 0.18306636155606407

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.365625

PM7_Electrophilicity_ev 2.0336002059496567

OPENEYE_Name (4~{R})-5-hydroxy-4-methyl-pentan-2-one

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

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

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

InChI_3D 1S/C6H12O2/c1-5(4-7)3-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,1,8,7/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:s1;;s1;;s3s4s5;d1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-.5,-.866,0;-.134,2.2321,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-2.5,3.4641,0;

Duplicates ChEBI184950_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184950_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184950_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184950_s0.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	NZBRXFKHZBOFBW-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	-0.03
logP	0.5939
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.25013
PM7_Total_Energy_ev	-1490.03473
PM7_Electronic_Energy_ev	-6774.74009
PM7_Dipole_Debye	4.81879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.176
PM7_LUMO_Energy_ev	0.749
PM7_COSMO_Area_square_ang	165.91
PM7_COSMO_Volue_cubic_ang	161.94
PM7_Electron_Affinity_ev	-0.749
PM7_Ionization_Energy_ev	10.176
PM7_Energy_Gap_ev	10.925
PM7_Global_Hardness_ev	5.4625
PM7_Global_Softness_ev	0.18306636155606407
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.365625
PM7_Electrophilicity_ev	2.0336002059496567
OPENEYE_Name	(4~{R})-5-hydroxy-4-methyl-pentan-2-one
SMILES	C(=O)(C)CC(C)CO
Canonical_SMILES	C[C@@H](CO)CC(=O)C
InChI	1/C6H12O2/c1-5(4-7)3-6(2)8/h5,7H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2/c1-5(4-7)3-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,1,8,7/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:s1;;s1;;s3s4s5;d1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-.5,-.866,0;-.134,2.2321,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-2.5,3.4641,0;
Duplicates	ChEBI184950_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184950_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184950_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184950_s0.sdf