CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06201 (5713)

Formula C₁₀H₈F₂N₄O

MW 238.2

InChIKey POGQSBRIGCQNEG-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.4038

PSA 73.8

MR 53.7819

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.34587

PM7_Total_Energy_ev -3306.21018

PM7_Electronic_Energy_ev -18128.09031

PM7_Dipole_Debye 4.87879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 240.28

PM7_COSMO_Volue_cubic_ang 253.01

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -5.64

PM7_Electronigativity_ev 5.64

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 3.52265780730897

OPENEYE_Name 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxamide

SMILES c1cc(c(c(c1)F)Cn2cc(nn2)C(=O)N)F

Canonical_SMILES Fc1cccc(c1Cn1nnc(c1)C(=O)N)F

InChI 1/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)/f/h13H2

InChI_3D 1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)

AuxInfo 1/1/N:1,2,3,10,4,5,6,7,8,9,16,17,14,11,12,13,15/E:(2,3)(7,8)(11,12)/F:m/E:m/rA:25nCCCCCCCCCCNNNNOFFHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;s8;s5;s8;d11;s4s10s12;s9;d9;s6;s7;s1;s2;s3;s4;s10;s10;s14;s14;/rC:.7922,4.5959,0;-.0701,4.0895,0;1.665,4.0972,0;;.8042,2.5908,0;-.0685,3.0895,0;1.6754,3.0921,0;.3065,-.9518,0;-.2823,-1.76,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.1232,-2.6741,0;-1.2767,-1.6542,0;-.933,2.5869,0;2.5437,2.596,0;.7893,5.0959,0;-.5042,4.3376,0;2.0961,4.3504,0;-.4756,.1543,0;1.3058,1.5916,0;.3058,1.59,0;.6204,-2.727,0;-.1712,-3.0782,0;

Duplicates DB06201

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06201.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06201.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06201.sdf

Formula	C₁₀H₈F₂N₄O
MW	238.2
InChIKey	POGQSBRIGCQNEG-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.4038
PSA	73.8
MR	53.7819
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.34587
PM7_Total_Energy_ev	-3306.21018
PM7_Electronic_Energy_ev	-18128.09031
PM7_Dipole_Debye	4.87879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	240.28
PM7_COSMO_Volue_cubic_ang	253.01
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-5.64
PM7_Electronigativity_ev	5.64
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	3.52265780730897
OPENEYE_Name	1-[(2,6-difluorophenyl)methyl]triazole-4-carboxamide
SMILES	c1cc(c(c(c1)F)Cn2cc(nn2)C(=O)N)F
Canonical_SMILES	Fc1cccc(c1Cn1nnc(c1)C(=O)N)F
InChI	1/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)/f/h13H2
InChI_3D	1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
AuxInfo	1/1/N:1,2,3,10,4,5,6,7,8,9,16,17,14,11,12,13,15/E:(2,3)(7,8)(11,12)/F:m/E:m/rA:25nCCCCCCCCCCNNNNOFFHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;s8;s5;s8;d11;s4s10s12;s9;d9;s6;s7;s1;s2;s3;s4;s10;s10;s14;s14;/rC:.7922,4.5959,0;-.0701,4.0895,0;1.665,4.0972,0;;.8042,2.5908,0;-.0685,3.0895,0;1.6754,3.0921,0;.3065,-.9518,0;-.2823,-1.76,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.1232,-2.6741,0;-1.2767,-1.6542,0;-.933,2.5869,0;2.5437,2.596,0;.7893,5.0959,0;-.5042,4.3376,0;2.0961,4.3504,0;-.4756,.1543,0;1.3058,1.5916,0;.3058,1.59,0;.6204,-2.727,0;-.1712,-3.0782,0;
Duplicates	DB06201
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06201.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06201.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06201.sdf