CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00347 (331)

Formula C₆H₉NO₃

MW 143.14

InChIKey IRYJRGCIQBGHIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.3115

PSA 46.61

MR 37.565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.58561

PM7_Total_Energy_ev -1931.1787

PM7_Electronic_Energy_ev -9411.91593

PM7_Dipole_Debye 1.89198

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.713

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 167.36

PM7_COSMO_Volue_cubic_ang 168.25

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 10.713

PM7_Energy_Gap_ev 10.575

PM7_Global_Hardness_ev 5.2875

PM7_Global_Softness_ev 0.18912529550827423

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -1.321875

PM7_Electrophilicity_ev 2.7835508510638296

OPENEYE_Name 3,5,5-trimethyloxazolidine-2,4-dione

SMILES C1(=O)C(OC(=O)N1C)(C)C

Canonical_SMILES O=C1OC(C(=O)N1C)(C)C

InChI 1/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3

InChI_3D 1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3

AuxInfo 1/0/N:4,5,6,1,2,3,7,8,9,10/E:(1,2)/rA:19nCCCCCCNOOOHHHHHHHHH/rB:;s1;s3;s3;;s1s2s6;d1;d2;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.5883,-.8097,0;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;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;

Duplicates DB00347

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00347.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00347.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00347.sdf

Formula	C₆H₉NO₃
MW	143.14
InChIKey	IRYJRGCIQBGHIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.3115
PSA	46.61
MR	37.565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.58561
PM7_Total_Energy_ev	-1931.1787
PM7_Electronic_Energy_ev	-9411.91593
PM7_Dipole_Debye	1.89198
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.713
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	167.36
PM7_COSMO_Volue_cubic_ang	168.25
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	10.713
PM7_Energy_Gap_ev	10.575
PM7_Global_Hardness_ev	5.2875
PM7_Global_Softness_ev	0.18912529550827423
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-1.321875
PM7_Electrophilicity_ev	2.7835508510638296
OPENEYE_Name	3,5,5-trimethyloxazolidine-2,4-dione
SMILES	C1(=O)C(OC(=O)N1C)(C)C
Canonical_SMILES	O=C1OC(C(=O)N1C)(C)C
InChI	1/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
InChI_3D	1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
AuxInfo	1/0/N:4,5,6,1,2,3,7,8,9,10/E:(1,2)/rA:19nCCCCCCNOOOHHHHHHHHH/rB:;s1;s3;s3;;s1s2s6;d1;d2;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.5883,-.8097,0;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;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;
Duplicates	DB00347
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00347.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00347.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00347.sdf