CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28398 (8196)

Formula C₄H₈O

MW 72.11

InChIKey ZWEHNKRNPOVVGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 2

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 0.61

logP 0.9854

PSA 17.07

MR 21.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.00972

PM7_Total_Energy_ev -895.04684

PM7_Electronic_Energy_ev -3252.74077

PM7_Dipole_Debye 3.20342

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 119.74

PM7_COSMO_Volue_cubic_ang 105.41

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 10.918

PM7_Global_Hardness_ev 5.459

PM7_Global_Softness_ev 0.18318373328448434

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.36475

PM7_Electrophilicity_ev 1.9600545887525187

OPENEYE_Name butan-2-one

SMILES C(=O)(C)CC

Canonical_SMILES CCC(=O)C

InChI 1/C4H8O/c1-3-4(2)5/h3H2,1-2H3

InChI_3D 1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

AuxInfo 1/0/N:3,2,4,1,5/rA:13nCCCCOHHHHHHHH/rB:s1;;s1s3;d1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI28398

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28398.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28398.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28398.sdf

Formula	C₄H₈O
MW	72.11
InChIKey	ZWEHNKRNPOVVGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	2
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	0.61
logP	0.9854
PSA	17.07
MR	21.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.00972
PM7_Total_Energy_ev	-895.04684
PM7_Electronic_Energy_ev	-3252.74077
PM7_Dipole_Debye	3.20342
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	119.74
PM7_COSMO_Volue_cubic_ang	105.41
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	10.918
PM7_Global_Hardness_ev	5.459
PM7_Global_Softness_ev	0.18318373328448434
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.36475
PM7_Electrophilicity_ev	1.9600545887525187
OPENEYE_Name	butan-2-one
SMILES	C(=O)(C)CC
Canonical_SMILES	CCC(=O)C
InChI	1/C4H8O/c1-3-4(2)5/h3H2,1-2H3
InChI_3D	1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
AuxInfo	1/0/N:3,2,4,1,5/rA:13nCCCCOHHHHHHHH/rB:s1;;s1s3;d1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI28398
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28398.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28398.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28398.sdf