CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50310_p0 (14381)

Formula C₃H₇NO

MW 73.09

InChIKey WYNCHZVNFNFDNH-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 -0.41

logP -0.1075

PSA 21.26

MR 22.2227

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.73573

PM7_Total_Energy_ev -943.89226

PM7_Electronic_Energy_ev -3499.31142

PM7_Dipole_Debye 2.17695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev 2.101

PM7_COSMO_Area_square_ang 106.53

PM7_COSMO_Volue_cubic_ang 92.46

PM7_Electron_Affinity_ev -2.101

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 11.55

PM7_Global_Hardness_ev 5.775

PM7_Global_Softness_ev 0.17316017316017315

PM7_Chemical_Potential_ev -3.674

PM7_Electronigativity_ev 3.674

PM7_Back_Donation_Energy_ev -1.44375

PM7_Electrophilicity_ev 1.1686819047619048

OPENEYE_Name oxazolidine

SMILES C1COCN1

Canonical_SMILES C1NCCO1

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

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

AuxInfo 1/0/N:1,2,3,4,5/rA:12nCCCNOHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;1.2948,-.4048,0;

Duplicates ChEBI50310_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p0.sdf

Formula	C₃H₇NO
MW	73.09
InChIKey	WYNCHZVNFNFDNH-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	-0.41
logP	-0.1075
PSA	21.26
MR	22.2227
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.73573
PM7_Total_Energy_ev	-943.89226
PM7_Electronic_Energy_ev	-3499.31142
PM7_Dipole_Debye	2.17695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	2.101
PM7_COSMO_Area_square_ang	106.53
PM7_COSMO_Volue_cubic_ang	92.46
PM7_Electron_Affinity_ev	-2.101
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	11.55
PM7_Global_Hardness_ev	5.775
PM7_Global_Softness_ev	0.17316017316017315
PM7_Chemical_Potential_ev	-3.674
PM7_Electronigativity_ev	3.674
PM7_Back_Donation_Energy_ev	-1.44375
PM7_Electrophilicity_ev	1.1686819047619048
OPENEYE_Name	oxazolidine
SMILES	C1COCN1
Canonical_SMILES	C1NCCO1
InChI	1/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2
InChI_3D	1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/rA:12nCCCNOHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;1.2948,-.4048,0;
Duplicates	ChEBI50310_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p0.sdf