CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08336 (7924)

Formula C₁₁H₁₉N₃O₃

MW 241.29

InChIKey PARUDDGQWSBIIO-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.6823

PSA 77.25

MR 62.2337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.3176

PM7_Total_Energy_ev -3052.02958

PM7_Electronic_Energy_ev -20420.18501

PM7_Dipole_Debye 1.93029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 275.86

PM7_COSMO_Volue_cubic_ang 306.74

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 2.947414369975989

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R})-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

SMILES c1nnc(o1)C(C(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES CC([C@H](c1ocnn1)NC(=O)OC(C)(C)C)C

InChI 1/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/f/h13H

InChI_3D 1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,1,10,9,2,3,11,12,14,13,15,16,17/E:(1,2)(3,4,5)/F:m/E:m/rA:36cCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s4s5s9;s6s7s8;d1;d2s12;s3s9;d3;s1s2;s3s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s14;/rC:;-1.6198,0,0;-2.9318,2.0027,0;-3.8308,-.3339,0;-3.1882,-1.5937,0;-5.2487,3.2801,0;-3.8364,3.2067,0;-5.3222,1.8678,0;-2.571,.3086,0;-2.8796,-.6426,0;-4.5793,2.5372,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.2624,1.2598,0;-2.6232,2.9539,0;-.8125,.5908,0;-3.9099,1.7944,0;.4757,.1538,0;-3.6765,.1417,0;-3.9851,-.8095,0;-4.3064,-.1796,0;-2.7126,-1.7481,0;-3.6638,-1.4394,0;-3.3425,-2.0693,0;-5.6202,2.9454,0;-4.8773,3.6148,0;-5.5834,3.6515,0;-4.1711,3.5781,0;-3.5017,2.8352,0;-3.465,3.5414,0;-4.9874,1.4964,0;-5.6569,2.2392,0;-5.6936,1.5331,0;-3.0466,.4629,0;-2.404,-.7969,0;-1.7733,1.364,0;

Duplicates DB08336;DB08337

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08336.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08336.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08336.sdf

Formula	C₁₁H₁₉N₃O₃
MW	241.29
InChIKey	PARUDDGQWSBIIO-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.6823
PSA	77.25
MR	62.2337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.3176
PM7_Total_Energy_ev	-3052.02958
PM7_Electronic_Energy_ev	-20420.18501
PM7_Dipole_Debye	1.93029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	275.86
PM7_COSMO_Volue_cubic_ang	306.74
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	2.947414369975989
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
SMILES	c1nnc(o1)C(C(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	CC([C@H](c1ocnn1)NC(=O)OC(C)(C)C)C
InChI	1/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/f/h13H
InChI_3D	1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,1,10,9,2,3,11,12,14,13,15,16,17/E:(1,2)(3,4,5)/F:m/E:m/rA:36cCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s4s5s9;s6s7s8;d1;d2s12;s3s9;d3;s1s2;s3s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s14;/rC:;-1.6198,0,0;-2.9318,2.0027,0;-3.8308,-.3339,0;-3.1882,-1.5937,0;-5.2487,3.2801,0;-3.8364,3.2067,0;-5.3222,1.8678,0;-2.571,.3086,0;-2.8796,-.6426,0;-4.5793,2.5372,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.2624,1.2598,0;-2.6232,2.9539,0;-.8125,.5908,0;-3.9099,1.7944,0;.4757,.1538,0;-3.6765,.1417,0;-3.9851,-.8095,0;-4.3064,-.1796,0;-2.7126,-1.7481,0;-3.6638,-1.4394,0;-3.3425,-2.0693,0;-5.6202,2.9454,0;-4.8773,3.6148,0;-5.5834,3.6515,0;-4.1711,3.5781,0;-3.5017,2.8352,0;-3.465,3.5414,0;-4.9874,1.4964,0;-5.6569,2.2392,0;-5.6936,1.5331,0;-3.0466,.4629,0;-2.404,-.7969,0;-1.7733,1.364,0;
Duplicates	DB08336;DB08337
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08336.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08336.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08336.sdf