CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179653 (95614)

Formula C₆H₁₀O

MW 98.14

InChIKey RNDVGJZUHCKENF-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 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.5416

PSA 17.07

MR 30.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.86486

PM7_Total_Energy_ev -1167.09229

PM7_Electronic_Energy_ev -4917.58647

PM7_Dipole_Debye 3.1154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev 0.738

PM7_COSMO_Area_square_ang 155.36

PM7_COSMO_Volue_cubic_ang 145.04

PM7_Electron_Affinity_ev -0.738

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 10.845

PM7_Global_Hardness_ev 5.4225

PM7_Global_Softness_ev 0.18441678192715538

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.355625

PM7_Electrophilicity_ev 2.0234707468879667

OPENEYE_Name hex-5-en-2-one

SMILES C=CCCC(=O)C

Canonical_SMILES C=CCCC(=O)C

InChI 1/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3

InChI_3D 1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3

AuxInfo 1/0/N:1,4,2,5,6,3,7/rA:17nCCCCCCOHHHHHHHHHH/rB:d1;;s3;s2;s3s5;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;2.5,2.5981,0;3.5,2.5981,0;1.5,.866,0;2,1.7321,0;2,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.5,3.0981,0;3.5,2.0981,0;4,2.5981,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;

Duplicates ChEBI179653

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179653.sdf

Formula	C₆H₁₀O
MW	98.14
InChIKey	RNDVGJZUHCKENF-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	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.5416
PSA	17.07
MR	30.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.86486
PM7_Total_Energy_ev	-1167.09229
PM7_Electronic_Energy_ev	-4917.58647
PM7_Dipole_Debye	3.1154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	0.738
PM7_COSMO_Area_square_ang	155.36
PM7_COSMO_Volue_cubic_ang	145.04
PM7_Electron_Affinity_ev	-0.738
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	10.845
PM7_Global_Hardness_ev	5.4225
PM7_Global_Softness_ev	0.18441678192715538
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.355625
PM7_Electrophilicity_ev	2.0234707468879667
OPENEYE_Name	hex-5-en-2-one
SMILES	C=CCCC(=O)C
Canonical_SMILES	C=CCCC(=O)C
InChI	1/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
InChI_3D	1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
AuxInfo	1/0/N:1,4,2,5,6,3,7/rA:17nCCCCCCOHHHHHHHHHH/rB:d1;;s3;s2;s3s5;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;2.5,2.5981,0;3.5,2.5981,0;1.5,.866,0;2,1.7321,0;2,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.5,3.0981,0;3.5,2.0981,0;4,2.5981,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;
Duplicates	ChEBI179653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179653.sdf