CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179636_s0 (95596)

Formula C₆H₉NO₃

MW 143.14

InChIKey MGHNWMRNFGYJKE-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.7503

PSA 55.4

MR 37.4707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.42273

PM7_Total_Energy_ev -1931.296

PM7_Electronic_Energy_ev -9408.52938

PM7_Dipole_Debye 2.34146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.921

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 165.3

PM7_COSMO_Volue_cubic_ang 167.41

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 10.921

PM7_Energy_Gap_ev 10.677

PM7_Global_Hardness_ev 5.3385

PM7_Global_Softness_ev 0.18731853516905497

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -1.334625

PM7_Electrophilicity_ev 2.9188260981549123

OPENEYE_Name (5~{R})-5-ethyl-5-methyl-oxazolidine-2,4-dione

SMILES C1(=O)C(OC(=O)N1)(C)CC

Canonical_SMILES C[C@]1(CC)OC(=O)NC1=O

InChI 1/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)/f/h7H

InChI_3D 1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)/t6-/m1/s1

AuxInfo 1/1/N:5,4,6,1,2,3,7,8,9,10/F:m/rA:19cCCCCCCNOOOHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2;d1;d2;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-1.3089,2.6826,0;-.8077,1.8172,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.7416,2.4319,0;-.8763,2.9332,0;-1.5595,3.1152,0;-1.2404,1.5666,0;-.375,2.0678,0;1.2948,-.4048,0;

Duplicates ChEBI179636_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179636_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179636_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179636_s0.sdf

Formula	C₆H₉NO₃
MW	143.14
InChIKey	MGHNWMRNFGYJKE-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.7503
PSA	55.4
MR	37.4707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.42273
PM7_Total_Energy_ev	-1931.296
PM7_Electronic_Energy_ev	-9408.52938
PM7_Dipole_Debye	2.34146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.921
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	165.3
PM7_COSMO_Volue_cubic_ang	167.41
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	10.921
PM7_Energy_Gap_ev	10.677
PM7_Global_Hardness_ev	5.3385
PM7_Global_Softness_ev	0.18731853516905497
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-1.334625
PM7_Electrophilicity_ev	2.9188260981549123
OPENEYE_Name	(5~{R})-5-ethyl-5-methyl-oxazolidine-2,4-dione
SMILES	C1(=O)C(OC(=O)N1)(C)CC
Canonical_SMILES	C[C@]1(CC)OC(=O)NC1=O
InChI	1/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)/f/h7H
InChI_3D	1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)/t6-/m1/s1
AuxInfo	1/1/N:5,4,6,1,2,3,7,8,9,10/F:m/rA:19cCCCCCCNOOOHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2;d1;d2;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-1.3089,2.6826,0;-.8077,1.8172,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.7416,2.4319,0;-.8763,2.9332,0;-1.5595,3.1152,0;-1.2404,1.5666,0;-.375,2.0678,0;1.2948,-.4048,0;
Duplicates	ChEBI179636_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179636_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179636_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179636_s0.sdf