CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13799 (11593)

Formula C₇H₁₁NO₃

MW 157.17

InChIKey SIGSNYAYBSJATD-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 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 0.67

logP 0.7016

PSA 46.61

MR 42.372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.80117

PM7_Total_Energy_ev -2081.22135

PM7_Electronic_Energy_ev -10921.48944

PM7_Dipole_Debye 1.90118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.706

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 183.74

PM7_COSMO_Volue_cubic_ang 190.97

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 10.706

PM7_Energy_Gap_ev 10.621

PM7_Global_Hardness_ev 5.3105

PM7_Global_Softness_ev 0.18830618585820544

PM7_Chemical_Potential_ev -5.3955

PM7_Electronigativity_ev 5.3955

PM7_Back_Donation_Energy_ev -1.327625

PM7_Electrophilicity_ev 2.7409302560964126

OPENEYE_Name 3-ethyl-5,5-dimethyl-oxazolidine-2,4-dione

SMILES C1(=O)C(OC(=O)N1CC)(C)C

Canonical_SMILES CCN1C(=O)OC(C1=O)(C)C

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

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

AuxInfo 1/0/N:6,4,5,7,1,2,3,8,9,10,11/E:(2,3)/rA:22nCCCCCCCNOOOHHHHHHHHHHH/rB:;s1;s3;s3;;s6;s1s2s7;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;-.8077,1.8172,0;2.1751,-1.6194,0;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;2.58,-1.3259,0;1.7703,-1.9128,0;2.4685,-2.0242,0;1.1834,-1.1031,0;1.9931,-.5163,0;

Duplicates DB13799

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13799.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13799.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13799.sdf

Formula	C₇H₁₁NO₃
MW	157.17
InChIKey	SIGSNYAYBSJATD-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	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	0.67
logP	0.7016
PSA	46.61
MR	42.372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.80117
PM7_Total_Energy_ev	-2081.22135
PM7_Electronic_Energy_ev	-10921.48944
PM7_Dipole_Debye	1.90118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.706
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	183.74
PM7_COSMO_Volue_cubic_ang	190.97
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	10.706
PM7_Energy_Gap_ev	10.621
PM7_Global_Hardness_ev	5.3105
PM7_Global_Softness_ev	0.18830618585820544
PM7_Chemical_Potential_ev	-5.3955
PM7_Electronigativity_ev	5.3955
PM7_Back_Donation_Energy_ev	-1.327625
PM7_Electrophilicity_ev	2.7409302560964126
OPENEYE_Name	3-ethyl-5,5-dimethyl-oxazolidine-2,4-dione
SMILES	C1(=O)C(OC(=O)N1CC)(C)C
Canonical_SMILES	CCN1C(=O)OC(C1=O)(C)C
InChI	1/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3
InChI_3D	1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3
AuxInfo	1/0/N:6,4,5,7,1,2,3,8,9,10,11/E:(2,3)/rA:22nCCCCCCCNOOOHHHHHHHHHHH/rB:;s1;s3;s3;;s6;s1s2s7;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;-.8077,1.8172,0;2.1751,-1.6194,0;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;2.58,-1.3259,0;1.7703,-1.9128,0;2.4685,-2.0242,0;1.1834,-1.1031,0;1.9931,-.5163,0;
Duplicates	DB13799
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13799.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13799.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13799.sdf