CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08469 (8076)

Formula C₁₆H₂₁N₃O₃S

MW 335.42

InChIKey METBQPRXNZHZMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.8505

PSA 96.7

MR 92.249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.82738

PM7_Total_Energy_ev -3868.87933

PM7_Electronic_Energy_ev -28638.41343

PM7_Dipole_Debye 2.49194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 357.19

PM7_COSMO_Volue_cubic_ang 396.57

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 3.1179012651265126

OPENEYE_Name ~{tert}-butyl 4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

SMILES c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)OC(C)(C)C

Canonical_SMILES O=C(N1CCC(CC1)c1onc(n1)c1cccs1)OC(C)(C)C

InChI 1/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3

InChI_3D 1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,8,9,10,11,3,12,4,5,6,7,16,17,18,19,20,22,21,23/E:(1,2,3)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;;s8;s9;s6s8s9;;;;s13s14s15;s5d6;d5;s7s10s11;d7;s6s18;s7s16;s3s4;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.3976,-5.3458,0;2.641,-4.3743,0;1.3998,-5.4118,0;1.7936,-3.8405,0;1.7264,-2.8428,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;.8778,-2.3109,0;2.4961,-2.2019,0;0,2.0104,0;.866,3.5104,0;2.1214,-1.2698,0;-.866,3.5104,0;1.023,-4.4851,0;2.718,-5.7296,0;3.1051,-4.1882,0;1.1345,-5.8356,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;

Duplicates DB08469

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08469.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08469.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08469.sdf

Formula	C₁₆H₂₁N₃O₃S
MW	335.42
InChIKey	METBQPRXNZHZMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.8505
PSA	96.7
MR	92.249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.82738
PM7_Total_Energy_ev	-3868.87933
PM7_Electronic_Energy_ev	-28638.41343
PM7_Dipole_Debye	2.49194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	357.19
PM7_COSMO_Volue_cubic_ang	396.57
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	3.1179012651265126
OPENEYE_Name	~{tert}-butyl 4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILES	c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CCC(CC1)c1onc(n1)c1cccs1)OC(C)(C)C
InChI	1/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3
InChI_3D	1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,8,9,10,11,3,12,4,5,6,7,16,17,18,19,20,22,21,23/E:(1,2,3)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;;s8;s9;s6s8s9;;;;s13s14s15;s5d6;d5;s7s10s11;d7;s6s18;s7s16;s3s4;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.3976,-5.3458,0;2.641,-4.3743,0;1.3998,-5.4118,0;1.7936,-3.8405,0;1.7264,-2.8428,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;.8778,-2.3109,0;2.4961,-2.2019,0;0,2.0104,0;.866,3.5104,0;2.1214,-1.2698,0;-.866,3.5104,0;1.023,-4.4851,0;2.718,-5.7296,0;3.1051,-4.1882,0;1.1345,-5.8356,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;
Duplicates	DB08469
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08469.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08469.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08469.sdf