CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15347 (4901)

Formula C₃H₆O

MW 58.08

InChIKey CSCPPACGZOOCGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 0

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 0.26

logP 0.5953

PSA 17.07

MR 16.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.28364

PM7_Total_Energy_ev -745.13825

PM7_Electronic_Energy_ev -2324.91221

PM7_Dipole_Debye 3.35692

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev 0.771

PM7_COSMO_Area_square_ang 101.4

PM7_COSMO_Volue_cubic_ang 85.26

PM7_Electron_Affinity_ev -0.771

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 11

PM7_Global_Hardness_ev 5.5

PM7_Global_Softness_ev 0.18181818181818182

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.375

PM7_Electrophilicity_ev 2.033040090909091

OPENEYE_Name acetone

SMILES C(=O)(C)C

Canonical_SMILES CC(=O)C

InChI 1/C3H6O/c1-3(2)4/h1-2H3

InChI_3D 1S/C3H6O/c1-3(2)4/h1-2H3

AuxInfo 1/0/N:2,3,1,4/E:(1,2)/rA:10nCCCOHHHHHH/rB:s1;s1;d1;s2;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;

Duplicates ChEBI15347;ChEBI78217

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15347.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15347.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15347.sdf

Formula	C₃H₆O
MW	58.08
InChIKey	CSCPPACGZOOCGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	0
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	0.26
logP	0.5953
PSA	17.07
MR	16.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.28364
PM7_Total_Energy_ev	-745.13825
PM7_Electronic_Energy_ev	-2324.91221
PM7_Dipole_Debye	3.35692
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	0.771
PM7_COSMO_Area_square_ang	101.4
PM7_COSMO_Volue_cubic_ang	85.26
PM7_Electron_Affinity_ev	-0.771
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	11
PM7_Global_Hardness_ev	5.5
PM7_Global_Softness_ev	0.18181818181818182
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.375
PM7_Electrophilicity_ev	2.033040090909091
OPENEYE_Name	acetone
SMILES	C(=O)(C)C
Canonical_SMILES	CC(=O)C
InChI	1/C3H6O/c1-3(2)4/h1-2H3
InChI_3D	1S/C3H6O/c1-3(2)4/h1-2H3
AuxInfo	1/0/N:2,3,1,4/E:(1,2)/rA:10nCCCOHHHHHH/rB:s1;s1;d1;s2;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;
Duplicates	ChEBI15347;ChEBI78217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15347.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15347.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15347.sdf