CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04374_t1 (4688)

Formula C₁₄H₂₄N₃O₂S

MW 298.42

InChIKey GROSWUGUHPUYIU-NIDKYPHJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.1242

PSA 104.17

MR 83.133

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.02393

PM7_Total_Energy_ev -3370.95103

PM7_Electronic_Energy_ev -24241.55898

PM7_Dipole_Debye 16.64631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.148

PM7_LUMO_Energy_ev 3.048

PM7_COSMO_Area_square_ang 345.17

PM7_COSMO_Volue_cubic_ang 384.81

PM7_Electron_Affinity_ev -3.048

PM7_Ionization_Energy_ev 5.148

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -1.05

PM7_Electronigativity_ev 1.05

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 0.13451683748169838

OPENEYE_Name 5-(1-pentylhexylsulfanyl)-2~{H}-triazole-4-carboxylate

SMILES c1(c(n[nH]n1)SC(CCCCC)CCCCC)C(=O)[O-]

Canonical_SMILES CCCCCC(Sc1n[nH]nc1C(=O)O)CCCCC

InChI 1/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)/p-1/fC14H24N3O2S/h17H/q-1

InChI_3D 1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3,15,17,16,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/F:m/E:m/rA:44nCCCCCCCCCCCCCCNNNOO-SHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d1;s15;d2s16;d3;s3;s2s14;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;-.3065,.9518,0;-.5888,-.8082,0;2.7109,3.5115,0;-7.0697,1.4284,0;1.7329,3.3032,0;-6.0916,1.6367,0;.7548,3.0949,0;-5.1136,1.845,0;-.2233,2.8866,0;-4.1355,2.0533,0;-1.2013,2.6783,0;-3.1574,2.2616,0;-2.1794,2.47,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-1.9711,1.4919,0;2.8151,3.0225,0;2.6068,4.0006,0;3.2,3.6157,0;-6.9655,.9394,0;-7.1739,1.9174,0;-7.5587,1.3242,0;1.6287,3.7922,0;1.837,2.8142,0;-6.1958,2.1257,0;-5.9875,1.1477,0;.6506,3.5839,0;.859,2.6059,0;-5.2177,2.334,0;-5.0094,1.356,0;-.3274,3.3756,0;-.1191,2.3976,0;-4.2397,2.5424,0;-4.0314,1.5643,0;-1.0972,2.1892,0;-1.3055,3.1673,0;-3.2616,2.7507,0;-3.0533,1.7726,0;-2.2835,2.959,0;1.789,1.1056,0;

Duplicates DB04374_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t1.sdf

Formula	C₁₄H₂₄N₃O₂S
MW	298.42
InChIKey	GROSWUGUHPUYIU-NIDKYPHJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.1242
PSA	104.17
MR	83.133
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.02393
PM7_Total_Energy_ev	-3370.95103
PM7_Electronic_Energy_ev	-24241.55898
PM7_Dipole_Debye	16.64631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.148
PM7_LUMO_Energy_ev	3.048
PM7_COSMO_Area_square_ang	345.17
PM7_COSMO_Volue_cubic_ang	384.81
PM7_Electron_Affinity_ev	-3.048
PM7_Ionization_Energy_ev	5.148
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-1.05
PM7_Electronigativity_ev	1.05
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	0.13451683748169838
OPENEYE_Name	5-(1-pentylhexylsulfanyl)-2~{H}-triazole-4-carboxylate
SMILES	c1(c(n[nH]n1)SC(CCCCC)CCCCC)C(=O)[O-]
Canonical_SMILES	CCCCCC(Sc1n[nH]nc1C(=O)O)CCCCC
InChI	1/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)/p-1/fC14H24N3O2S/h17H/q-1
InChI_3D	1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3,15,17,16,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/F:m/E:m/rA:44nCCCCCCCCCCCCCCNNNOO-SHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d1;s15;d2s16;d3;s3;s2s14;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;-.3065,.9518,0;-.5888,-.8082,0;2.7109,3.5115,0;-7.0697,1.4284,0;1.7329,3.3032,0;-6.0916,1.6367,0;.7548,3.0949,0;-5.1136,1.845,0;-.2233,2.8866,0;-4.1355,2.0533,0;-1.2013,2.6783,0;-3.1574,2.2616,0;-2.1794,2.47,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-1.9711,1.4919,0;2.8151,3.0225,0;2.6068,4.0006,0;3.2,3.6157,0;-6.9655,.9394,0;-7.1739,1.9174,0;-7.5587,1.3242,0;1.6287,3.7922,0;1.837,2.8142,0;-6.1958,2.1257,0;-5.9875,1.1477,0;.6506,3.5839,0;.859,2.6059,0;-5.2177,2.334,0;-5.0094,1.356,0;-.3274,3.3756,0;-.1191,2.3976,0;-4.2397,2.5424,0;-4.0314,1.5643,0;-1.0972,2.1892,0;-1.3055,3.1673,0;-3.2616,2.7507,0;-3.0533,1.7726,0;-2.2835,2.959,0;1.789,1.1056,0;
Duplicates	DB04374_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t1.sdf