CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04374_t0 (4687)

Formula C₁₄H₂₅N₃O₂S

MW 299.43

InChIKey GROSWUGUHPUYIU-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.1242

PSA 104.17

MR 83.133

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.92471

PM7_Total_Energy_ev -3383.09122

PM7_Electronic_Energy_ev -24702.93919

PM7_Dipole_Debye 5.00923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 345.69

PM7_COSMO_Volue_cubic_ang 387.15

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 3.3484640482639745

OPENEYE_Name 5-(1-pentylhexylsulfanyl)-1~{H}-triazole-4-carboxylic acid

SMILES c1(c([nH]nn1)SC(CCCCC)CCCCC)C(=O)O

Canonical_SMILES CCCCCC(Sc1[nH]nnc1C(=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)/f/h16,18H

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:4,5,6,7,8,9,10,11,12,13,14,1,2,3,15,17,16,19,18,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;d15;s2s16;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;s17;s19;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.3212,6.3591,0;-6.3563,1.1969,0;-1.1129,5.381,0;-5.3782,1.4052,0;-.9046,4.4029,0;-4.4002,1.6135,0;-.6963,3.4249,0;-3.4221,1.8219,0;-.4879,2.4468,0;-2.4441,2.0302,0;-1.466,2.2385,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-1.2577,1.2604,0;-.8322,6.4632,0;-1.8102,6.2549,0;-1.4254,6.8481,0;-6.2522,.7079,0;-6.4605,1.6859,0;-6.8453,1.0928,0;-1.6019,5.2768,0;-.6238,5.4851,0;-5.4824,1.8943,0;-5.2741,.9162,0;-1.3936,4.2988,0;-.4155,4.5071,0;-4.5043,2.1026,0;-4.296,1.1245,0;-1.1853,3.3207,0;-.2072,3.529,0;-3.5263,2.3109,0;-3.318,1.3328,0;-.3838,1.9578,0;.0011,2.551,0;-2.5482,2.5192,0;-2.3399,1.5411,0;-1.5702,2.7275,0;.5,2.0426,0;-1.8777,-1.1065,0;

Duplicates DB04374_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t0.sdf

Formula	C₁₄H₂₅N₃O₂S
MW	299.43
InChIKey	GROSWUGUHPUYIU-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.1242
PSA	104.17
MR	83.133
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.92471
PM7_Total_Energy_ev	-3383.09122
PM7_Electronic_Energy_ev	-24702.93919
PM7_Dipole_Debye	5.00923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	345.69
PM7_COSMO_Volue_cubic_ang	387.15
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	3.3484640482639745
OPENEYE_Name	5-(1-pentylhexylsulfanyl)-1~{H}-triazole-4-carboxylic acid
SMILES	c1(c([nH]nn1)SC(CCCCC)CCCCC)C(=O)O
Canonical_SMILES	CCCCCC(Sc1[nH]nnc1C(=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)/f/h16,18H
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:4,5,6,7,8,9,10,11,12,13,14,1,2,3,15,17,16,19,18,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;d15;s2s16;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;s17;s19;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.3212,6.3591,0;-6.3563,1.1969,0;-1.1129,5.381,0;-5.3782,1.4052,0;-.9046,4.4029,0;-4.4002,1.6135,0;-.6963,3.4249,0;-3.4221,1.8219,0;-.4879,2.4468,0;-2.4441,2.0302,0;-1.466,2.2385,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-1.2577,1.2604,0;-.8322,6.4632,0;-1.8102,6.2549,0;-1.4254,6.8481,0;-6.2522,.7079,0;-6.4605,1.6859,0;-6.8453,1.0928,0;-1.6019,5.2768,0;-.6238,5.4851,0;-5.4824,1.8943,0;-5.2741,.9162,0;-1.3936,4.2988,0;-.4155,4.5071,0;-4.5043,2.1026,0;-4.296,1.1245,0;-1.1853,3.3207,0;-.2072,3.529,0;-3.5263,2.3109,0;-3.318,1.3328,0;-.3838,1.9578,0;.0011,2.551,0;-2.5482,2.5192,0;-2.3399,1.5411,0;-1.5702,2.7275,0;.5,2.0426,0;-1.8777,-1.1065,0;
Duplicates	DB04374_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04374_t0.sdf