CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16032_t0 (12745)

Formula C₁₆H₁₂FN₃O₃

MW 313.29

InChIKey HFHDGHOGHWXXDT-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.9094

PSA 92.01

MR 79.438

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.27031

PM7_Total_Energy_ev -4034.56568

PM7_Electronic_Energy_ev -25847.64449

PM7_Dipole_Debye 6.18418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 327.69

PM7_COSMO_Volue_cubic_ang 348.4

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 3.3299957193816883

OPENEYE_Name (~{Z})-1-[5-[(4-fluorophenyl)methyl]-2-furyl]-3-hydroxy-3-(1~{H}-1,2,4-triazol-3-yl)prop-2-en-1-one

SMILES c1cc(ccc1Cc2ccc(o2)C(=O)C=C(c3nc[nH]n3)O)F

Canonical_SMILES Fc1ccc(cc1)Cc1ccc(o1)C(=O)/C=C(/c1nc[nH]n1)O

InChI 1/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/f/h19H

InChI_3D 1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-

AuxInfo 1/1/N:1,2,3,4,6,5,16,13,7,8,9,11,14,15,10,12,23,17,19,18,20,22,21/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;s3d4;d5;d6;;;s10s13;s12w13;s8s11;d7s12;d12;s7s18;d14;s10s11;s15;s9;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s19;s22;/rC:1.2735,-7.5683,0;-.4246,-7.9239,0;1.4795,-8.5522,0;-.2186,-8.9078,0;-.8945,-3.8947,0;-1.0008,-4.8906,0;;.3225,-7.2592,0;.7345,-9.2269,0;.0845,-3.691,0;-.0874,-5.3016,0;1.308,-.9518,0;1.487,-2.6746,0;.4923,-2.7779,0;1.8948,-1.7615,0;.1175,-6.2804,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0945,-1.9682,0;.5863,-4.5564,0;2.8895,-1.6582,0;.9395,-10.2056,0;1.6456,-7.2343,0;-.8995,-7.7673,0;1.9551,-8.7067,0;-.5922,-9.2401,0;-1.2651,-3.5591,0;-1.4345,-5.1393,0;-.4756,.1543,0;1.7804,-3.0794,0;-.3719,-6.3829,0;.6069,-6.1779,0;.8065,1.0908,0;3.0934,-1.2017,0;

Duplicates DB16032_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t0.sdf

Formula	C₁₆H₁₂FN₃O₃
MW	313.29
InChIKey	HFHDGHOGHWXXDT-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.9094
PSA	92.01
MR	79.438
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.27031
PM7_Total_Energy_ev	-4034.56568
PM7_Electronic_Energy_ev	-25847.64449
PM7_Dipole_Debye	6.18418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	327.69
PM7_COSMO_Volue_cubic_ang	348.4
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	3.3299957193816883
OPENEYE_Name	(~{Z})-1-[5-[(4-fluorophenyl)methyl]-2-furyl]-3-hydroxy-3-(1~{H}-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILES	c1cc(ccc1Cc2ccc(o2)C(=O)C=C(c3nc[nH]n3)O)F
Canonical_SMILES	Fc1ccc(cc1)Cc1ccc(o1)C(=O)/C=C(/c1nc[nH]n1)O
InChI	1/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/f/h19H
InChI_3D	1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-
AuxInfo	1/1/N:1,2,3,4,6,5,16,13,7,8,9,11,14,15,10,12,23,17,19,18,20,22,21/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;s3d4;d5;d6;;;s10s13;s12w13;s8s11;d7s12;d12;s7s18;d14;s10s11;s15;s9;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s19;s22;/rC:1.2735,-7.5683,0;-.4246,-7.9239,0;1.4795,-8.5522,0;-.2186,-8.9078,0;-.8945,-3.8947,0;-1.0008,-4.8906,0;;.3225,-7.2592,0;.7345,-9.2269,0;.0845,-3.691,0;-.0874,-5.3016,0;1.308,-.9518,0;1.487,-2.6746,0;.4923,-2.7779,0;1.8948,-1.7615,0;.1175,-6.2804,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0945,-1.9682,0;.5863,-4.5564,0;2.8895,-1.6582,0;.9395,-10.2056,0;1.6456,-7.2343,0;-.8995,-7.7673,0;1.9551,-8.7067,0;-.5922,-9.2401,0;-1.2651,-3.5591,0;-1.4345,-5.1393,0;-.4756,.1543,0;1.7804,-3.0794,0;-.3719,-6.3829,0;.6069,-6.1779,0;.8065,1.0908,0;3.0934,-1.2017,0;
Duplicates	DB16032_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t0.sdf