CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08470_t0 (8077)

Formula C₁₄H₁₀FN₃

MW 239.25

InChIKey KMGPJKOKSYGMJD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.2778

PSA 41.57

MR 67.2127

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.90164

PM7_Total_Energy_ev -2877.18514

PM7_Electronic_Energy_ev -16836.64536

PM7_Dipole_Debye 5.56105

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 262.61

PM7_COSMO_Volue_cubic_ang 275.6

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 3.21045674904943

OPENEYE_Name 3-(4-fluorophenyl)-5-phenyl-4~{H}-1,2,4-triazole

SMILES c1ccc(cc1)c2nnc([nH]2)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)c1nnc([nH]1)c1ccccc1

InChI 1/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)/f/h16H

InChI_3D 1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,17,15,16/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNFHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;d13;d14s15;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;-3.0001,.5888,0;-2.4647,2.2391,0;-3.9563,.899,0;-3.4208,2.5493,0;.5868,-.8097,0;-2.2592,1.2604,0;-4.1714,1.8809,0;;-1.308,.9518,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-5.1226,2.1895,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-2.8953,.0999,0;-2.0927,2.5733,0;-4.3267,.5632,0;-3.5235,3.0387,0;-1.2959,-.4041,0;

Duplicates DB08470_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08470_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08470_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08470_t0.sdf

Formula	C₁₄H₁₀FN₃
MW	239.25
InChIKey	KMGPJKOKSYGMJD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.2778
PSA	41.57
MR	67.2127
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.90164
PM7_Total_Energy_ev	-2877.18514
PM7_Electronic_Energy_ev	-16836.64536
PM7_Dipole_Debye	5.56105
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	262.61
PM7_COSMO_Volue_cubic_ang	275.6
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	3.21045674904943
OPENEYE_Name	3-(4-fluorophenyl)-5-phenyl-4~{H}-1,2,4-triazole
SMILES	c1ccc(cc1)c2nnc([nH]2)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)c1nnc([nH]1)c1ccccc1
InChI	1/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)/f/h16H
InChI_3D	1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,17,15,16/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNFHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;d13;d14s15;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;-3.0001,.5888,0;-2.4647,2.2391,0;-3.9563,.899,0;-3.4208,2.5493,0;.5868,-.8097,0;-2.2592,1.2604,0;-4.1714,1.8809,0;;-1.308,.9518,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-5.1226,2.1895,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-2.8953,.0999,0;-2.0927,2.5733,0;-4.3267,.5632,0;-3.5235,3.0387,0;-1.2959,-.4041,0;
Duplicates	DB08470_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08470_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08470_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08470_t0.sdf