CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08471 (8079)

Formula C₁₇H₁₇N₃O₂S₂

MW 359.46

InChIKey SJEVDMFUHCVNPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.7462

PSA 115.71

MR 98.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.7887

PM7_Total_Energy_ev -3817.91982

PM7_Electronic_Energy_ev -27765.85684

PM7_Dipole_Debye 3.41191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 365.52

PM7_COSMO_Volue_cubic_ang 406.62

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 3.12768547373712

OPENEYE_Name 2-(2-thienyl)-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]ethanone

SMILES c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cc4cccs4

Canonical_SMILES O=C(N1CCC(CC1)c1onc(n1)c1cccs1)Cc1cccs1

InChI 1/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2

InChI_3D 1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2

AuxInfo 1/0/N:2,1,4,3,12,13,14,15,6,5,17,16,8,7,11,9,10,18,19,20,21,22,24,23/E:(5,6)(7,8)/rA:41nCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7;;;;;s12;s13;s10s12s13;s8s11;s9d10;d9;s11s14s15;d11;s10s19;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:2.3976,-5.3458,0;2.8171,5.216,0;2.641,-4.3743,0;1.8378,5.0064,0;1.3998,-5.4118,0;3.316,4.3494,0;1.7936,-3.8405,0;1.7321,4.0104,0;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;;.866,3.5104,0;.8778,-2.3109,0;2.4961,-2.2019,0;0,2.0104,0;-.866,3.5104,0;2.1214,-1.2698,0;1.023,-4.4851,0;2.6502,3.6027,0;2.718,-5.7296,0;3.0204,5.6728,0;3.1051,-4.1882,0;1.4661,5.3409,0;1.1345,-5.8356,0;3.8133,4.298,0;-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;1.116,3.0774,0;.616,3.9434,0;

Duplicates DB08471

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08471.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08471.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08471.sdf

Formula	C₁₇H₁₇N₃O₂S₂
MW	359.46
InChIKey	SJEVDMFUHCVNPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.7462
PSA	115.71
MR	98.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.7887
PM7_Total_Energy_ev	-3817.91982
PM7_Electronic_Energy_ev	-27765.85684
PM7_Dipole_Debye	3.41191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	365.52
PM7_COSMO_Volue_cubic_ang	406.62
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	3.12768547373712
OPENEYE_Name	2-(2-thienyl)-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]ethanone
SMILES	c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cc4cccs4
Canonical_SMILES	O=C(N1CCC(CC1)c1onc(n1)c1cccs1)Cc1cccs1
InChI	1/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2
InChI_3D	1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2
AuxInfo	1/0/N:2,1,4,3,12,13,14,15,6,5,17,16,8,7,11,9,10,18,19,20,21,22,24,23/E:(5,6)(7,8)/rA:41nCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7;;;;;s12;s13;s10s12s13;s8s11;s9d10;d9;s11s14s15;d11;s10s19;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:2.3976,-5.3458,0;2.8171,5.216,0;2.641,-4.3743,0;1.8378,5.0064,0;1.3998,-5.4118,0;3.316,4.3494,0;1.7936,-3.8405,0;1.7321,4.0104,0;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;;.866,3.5104,0;.8778,-2.3109,0;2.4961,-2.2019,0;0,2.0104,0;-.866,3.5104,0;2.1214,-1.2698,0;1.023,-4.4851,0;2.6502,3.6027,0;2.718,-5.7296,0;3.0204,5.6728,0;3.1051,-4.1882,0;1.4661,5.3409,0;1.1345,-5.8356,0;3.8133,4.298,0;-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;1.116,3.0774,0;.616,3.9434,0;
Duplicates	DB08471
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08471.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08471.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08471.sdf