CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50311 (14383)

Formula C₃H₇NO

MW 73.09

InChIKey CIISBYKBBMFLEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.2401

PSA 21.26

MR 22.2227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.76182

PM7_Total_Energy_ev -942.98274

PM7_Electronic_Energy_ev -3485.73333

PM7_Dipole_Debye 3.06152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev 1.578

PM7_COSMO_Area_square_ang 107.37

PM7_COSMO_Volue_cubic_ang 93.41

PM7_Electron_Affinity_ev -1.578

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 10.714

PM7_Global_Hardness_ev 5.357

PM7_Global_Softness_ev 0.1866716445771887

PM7_Chemical_Potential_ev -3.779

PM7_Electronigativity_ev 3.779

PM7_Back_Donation_Energy_ev -1.33925

PM7_Electrophilicity_ev 1.3329140377076723

OPENEYE_Name isoxazolidine

SMILES C1CNOC1

Canonical_SMILES C1CCNO1

InChI 1/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2

InChI_3D 1S/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2

AuxInfo 1/0/N:1,2,3,4,5/rA:12nCCCNOHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.789,1.1056,0;

Duplicates ChEBI50311

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50311.sdf

Formula	C₃H₇NO
MW	73.09
InChIKey	CIISBYKBBMFLEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.2401
PSA	21.26
MR	22.2227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.76182
PM7_Total_Energy_ev	-942.98274
PM7_Electronic_Energy_ev	-3485.73333
PM7_Dipole_Debye	3.06152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	1.578
PM7_COSMO_Area_square_ang	107.37
PM7_COSMO_Volue_cubic_ang	93.41
PM7_Electron_Affinity_ev	-1.578
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	10.714
PM7_Global_Hardness_ev	5.357
PM7_Global_Softness_ev	0.1866716445771887
PM7_Chemical_Potential_ev	-3.779
PM7_Electronigativity_ev	3.779
PM7_Back_Donation_Energy_ev	-1.33925
PM7_Electrophilicity_ev	1.3329140377076723
OPENEYE_Name	isoxazolidine
SMILES	C1CNOC1
Canonical_SMILES	C1CCNO1
InChI	1/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2
InChI_3D	1S/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/rA:12nCCCNOHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.789,1.1056,0;
Duplicates	ChEBI50311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50311.sdf