CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00617_s0 (677)

Formula C₇H₁₁NO₃

MW 157.17

InChIKey VQASKUSHBVDKGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

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 0.77

logP 0.7016

PSA 46.61

MR 42.372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.098

PM7_Total_Energy_ev -2081.09773

PM7_Electronic_Energy_ev -10994.94438

PM7_Dipole_Debye 1.87016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.675

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 182.43

PM7_COSMO_Volue_cubic_ang 190.07

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 10.675

PM7_Energy_Gap_ev 10.589

PM7_Global_Hardness_ev 5.2945

PM7_Global_Softness_ev 0.18887524789876287

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.323625

PM7_Electrophilicity_ev 2.7339484606667295

OPENEYE_Name (5~{R})-5-ethyl-3,5-dimethyl-oxazolidine-2,4-dione

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

Canonical_SMILES CC[C@@]1(C)OC(=O)N(C1=O)C

InChI 1/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3

InChI_3D 1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:5,4,6,7,1,2,3,8,9,10,11/rA:22cCCCCCCCNOOOHHHHHHHHHHH/rB:;s1;s3;;;s3s5;s1s2s6;d1;d2;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-1.3089,2.6826,0;1.5883,-.8097,0;-.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;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-1.2404,1.5666,0;-.375,2.0678,0;

Duplicates DB00617_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00617_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00617_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00617_s0.sdf

Formula	C₇H₁₁NO₃
MW	157.17
InChIKey	VQASKUSHBVDKGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
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	0.77
logP	0.7016
PSA	46.61
MR	42.372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.098
PM7_Total_Energy_ev	-2081.09773
PM7_Electronic_Energy_ev	-10994.94438
PM7_Dipole_Debye	1.87016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.675
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	182.43
PM7_COSMO_Volue_cubic_ang	190.07
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	10.675
PM7_Energy_Gap_ev	10.589
PM7_Global_Hardness_ev	5.2945
PM7_Global_Softness_ev	0.18887524789876287
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.323625
PM7_Electrophilicity_ev	2.7339484606667295
OPENEYE_Name	(5~{R})-5-ethyl-3,5-dimethyl-oxazolidine-2,4-dione
SMILES	C1(=O)C(OC(=O)N1C)(C)CC
Canonical_SMILES	CC[C@@]1(C)OC(=O)N(C1=O)C
InChI	1/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3
InChI_3D	1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:5,4,6,7,1,2,3,8,9,10,11/rA:22cCCCCCCCNOOOHHHHHHHHHHH/rB:;s1;s3;;;s3s5;s1s2s6;d1;d2;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-1.3089,2.6826,0;1.5883,-.8097,0;-.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;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-1.2404,1.5666,0;-.375,2.0678,0;
Duplicates	DB00617_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00617_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00617_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00617_s0.sdf