CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15349_t0 (4903)

Formula C₃H₇NO

MW 73.09

InChIKey PXAJQJMDEXJWFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 0.8564

PSA 32.59

MR 20.9495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.99123

PM7_Total_Energy_ev -943.59062

PM7_Electronic_Energy_ev -3302.99989

PM7_Dipole_Debye 1.63278

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev 0.888

PM7_COSMO_Area_square_ang 115.52

PM7_COSMO_Volue_cubic_ang 100.79

PM7_Electron_Affinity_ev -0.888

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 10.789

PM7_Global_Hardness_ev 5.3945

PM7_Global_Softness_ev 0.18537399202891836

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.348625

PM7_Electrophilicity_ev 1.8823377745852257

OPENEYE_Name propan-2-one oxime

SMILES C(=NO)(C)C

Canonical_SMILES ON=C(C)C

InChI 1/C3H7NO/c1-3(2)4-5/h5H,1-2H3

InChI_3D 1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3

AuxInfo 1/0/N:2,3,1,4,5/E:(1,2)/rA:12nCCCNOHHHHHHH/rB:s1;s1;d1;s4;s2;s2;s2;s3;s3;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;2,.866,0;

Duplicates ChEBI15349_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t0.sdf

Formula	C₃H₇NO
MW	73.09
InChIKey	PXAJQJMDEXJWFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	0.8564
PSA	32.59
MR	20.9495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.99123
PM7_Total_Energy_ev	-943.59062
PM7_Electronic_Energy_ev	-3302.99989
PM7_Dipole_Debye	1.63278
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	0.888
PM7_COSMO_Area_square_ang	115.52
PM7_COSMO_Volue_cubic_ang	100.79
PM7_Electron_Affinity_ev	-0.888
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	10.789
PM7_Global_Hardness_ev	5.3945
PM7_Global_Softness_ev	0.18537399202891836
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.348625
PM7_Electrophilicity_ev	1.8823377745852257
OPENEYE_Name	propan-2-one oxime
SMILES	C(=NO)(C)C
Canonical_SMILES	ON=C(C)C
InChI	1/C3H7NO/c1-3(2)4-5/h5H,1-2H3
InChI_3D	1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3
AuxInfo	1/0/N:2,3,1,4,5/E:(1,2)/rA:12nCCCNOHHHHHHH/rB:s1;s1;d1;s4;s2;s2;s2;s3;s3;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;2,.866,0;
Duplicates	ChEBI15349_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t0.sdf