CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50310_p7 (14382)

Formula C₃H₈NO

MW 74.1

InChIKey WYNCHZVNFNFDNH-GVSYTSPZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 0.1067

PSA 25.84

MR 23.1854

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.8829

PM7_Total_Energy_ev -950.42782

PM7_Electronic_Energy_ev -3681.26906

PM7_Dipole_Debye 5.8367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.29

PM7_LUMO_Energy_ev -4.506

PM7_COSMO_Area_square_ang 109.55

PM7_COSMO_Volue_cubic_ang 96.01

PM7_Electron_Affinity_ev 4.506

PM7_Ionization_Energy_ev 15.29

PM7_Energy_Gap_ev 10.784

PM7_Global_Hardness_ev 5.392

PM7_Global_Softness_ev 0.18545994065281898

PM7_Chemical_Potential_ev -9.898

PM7_Electronigativity_ev 9.898

PM7_Back_Donation_Energy_ev -1.348

PM7_Electrophilicity_ev 9.08479265578635

OPENEYE_Name oxazolidin-3-ium

SMILES C1COC[NH2+]1

Canonical_SMILES C1OCC[NH2+]1

InChI 1/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2/p+1/fC3H8NO/h4H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:13nCCCN+OHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;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;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI50310_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p7.sdf

Formula	C₃H₈NO
MW	74.1
InChIKey	WYNCHZVNFNFDNH-GVSYTSPZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	0.1067
PSA	25.84
MR	23.1854
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.8829
PM7_Total_Energy_ev	-950.42782
PM7_Electronic_Energy_ev	-3681.26906
PM7_Dipole_Debye	5.8367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.29
PM7_LUMO_Energy_ev	-4.506
PM7_COSMO_Area_square_ang	109.55
PM7_COSMO_Volue_cubic_ang	96.01
PM7_Electron_Affinity_ev	4.506
PM7_Ionization_Energy_ev	15.29
PM7_Energy_Gap_ev	10.784
PM7_Global_Hardness_ev	5.392
PM7_Global_Softness_ev	0.18545994065281898
PM7_Chemical_Potential_ev	-9.898
PM7_Electronigativity_ev	9.898
PM7_Back_Donation_Energy_ev	-1.348
PM7_Electrophilicity_ev	9.08479265578635
OPENEYE_Name	oxazolidin-3-ium
SMILES	C1COC[NH2+]1
Canonical_SMILES	C1OCC[NH2+]1
InChI	1/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2/p+1/fC3H8NO/h4H/q+1
InChI_3D	1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:13nCCCN+OHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;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;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI50310_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50310_p7.sdf