CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179699 (95646)

Formula C₅H₁₀O

MW 86.13

InChIKey SYBYTAAJFKOIEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

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 1.04

logP 1.2314

PSA 17.07

MR 26.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.01391

PM7_Total_Energy_ev -1045.00553

PM7_Electronic_Energy_ev -4343.82051

PM7_Dipole_Debye 3.17899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.959

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 136.21

PM7_COSMO_Volue_cubic_ang 128.24

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 9.959

PM7_Energy_Gap_ev 10.789

PM7_Global_Hardness_ev 5.3945

PM7_Global_Softness_ev 0.18537399202891836

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.348625

PM7_Electrophilicity_ev 1.931102071554361

OPENEYE_Name 3-methylbutan-2-one

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

Canonical_SMILES CC(=O)C(C)C

InChI 1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

InChI_3D 1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

AuxInfo 1/0/N:3,4,2,5,1,6/E:(1,2)/rA:16nCCCCCOHHHHHHHHHH/rB:s1;;;s1s3s4;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.75,1.299,0;

Duplicates ChEBI179699

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179699.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	SYBYTAAJFKOIEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
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	1.04
logP	1.2314
PSA	17.07
MR	26.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.01391
PM7_Total_Energy_ev	-1045.00553
PM7_Electronic_Energy_ev	-4343.82051
PM7_Dipole_Debye	3.17899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.959
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	136.21
PM7_COSMO_Volue_cubic_ang	128.24
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	9.959
PM7_Energy_Gap_ev	10.789
PM7_Global_Hardness_ev	5.3945
PM7_Global_Softness_ev	0.18537399202891836
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.348625
PM7_Electrophilicity_ev	1.931102071554361
OPENEYE_Name	3-methylbutan-2-one
SMILES	C(=O)(C)C(C)C
Canonical_SMILES	CC(=O)C(C)C
InChI	1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
InChI_3D	1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
AuxInfo	1/0/N:3,4,2,5,1,6/E:(1,2)/rA:16nCCCCCOHHHHHHHHHH/rB:s1;;;s1s3s4;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.75,1.299,0;
Duplicates	ChEBI179699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179699.sdf