CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184305_s0 (99041)

Formula C₅H₁₀NO₂

MW 116.14

InChIKey YWLDAFCKVLAZRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.3818

PSA 32.7

MR 32.6985

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.11345

PM7_Total_Energy_ev -1523.34562

PM7_Electronic_Energy_ev -7030.57774

PM7_Dipole_Debye 7.41018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.769

PM7_LUMO_Energy_ev 6.608

PM7_COSMO_Area_square_ang 149.97

PM7_COSMO_Volue_cubic_ang 149.8

PM7_Electron_Affinity_ev -6.608

PM7_Ionization_Energy_ev 0.769

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev 2.9195

PM7_Electronigativity_ev -2.9195

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 1.1554128033075777

OPENEYE_Name 4,4-dimethyl-3-oxido-oxazolidine

SMILES C1C(N(CO1)[O-])(C)C

Canonical_SMILES ON1COCC1(C)C

InChI 1/C5H10NO2/c1-5(2)3-8-4-6(5)7/h3-4H2,1-2H3/q-1

InChI_3D 1S/C5H11NO2/c1-5(2)3-8-4-6(5)7/h7H,3-4H2,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6,7,8/E:(1,2)/CRV:7-1/rA:18cCCCCCNO-OHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1s2;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;/rC:-.3065,.9519,0;1.3131,.9519,0;;.1036,-.9946,0;-1.7124,-.3608,0;1.0014,0,0;1.5883,-.8097,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;-1.8155,.1284,0;-1.6093,-.8501,0;-2.2017,-.4639,0;

Duplicates ChEBI184305_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184305_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184305_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184305_s0.sdf

Formula	C₅H₁₀NO₂
MW	116.14
InChIKey	YWLDAFCKVLAZRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.3818
PSA	32.7
MR	32.6985
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.11345
PM7_Total_Energy_ev	-1523.34562
PM7_Electronic_Energy_ev	-7030.57774
PM7_Dipole_Debye	7.41018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.769
PM7_LUMO_Energy_ev	6.608
PM7_COSMO_Area_square_ang	149.97
PM7_COSMO_Volue_cubic_ang	149.8
PM7_Electron_Affinity_ev	-6.608
PM7_Ionization_Energy_ev	0.769
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	2.9195
PM7_Electronigativity_ev	-2.9195
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	1.1554128033075777
OPENEYE_Name	4,4-dimethyl-3-oxido-oxazolidine
SMILES	C1C(N(CO1)[O-])(C)C
Canonical_SMILES	ON1COCC1(C)C
InChI	1/C5H10NO2/c1-5(2)3-8-4-6(5)7/h3-4H2,1-2H3/q-1
InChI_3D	1S/C5H11NO2/c1-5(2)3-8-4-6(5)7/h7H,3-4H2,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7,8/E:(1,2)/CRV:7-1/rA:18cCCCCCNO-OHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1s2;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;/rC:-.3065,.9519,0;1.3131,.9519,0;;.1036,-.9946,0;-1.7124,-.3608,0;1.0014,0,0;1.5883,-.8097,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;-1.8155,.1284,0;-1.6093,-.8501,0;-2.2017,-.4639,0;
Duplicates	ChEBI184305_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184305_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184305_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184305_s0.sdf