CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16032_t1 (12746)

Formula C₁₆H₁₂FN₃O₃

MW 313.29

InChIKey HFHDGHOGHWXXDT-UYBDAZJANA-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 2.32

logP 2.9094

PSA 92.01

MR 79.438

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.09745

PM7_Total_Energy_ev -4034.68889

PM7_Electronic_Energy_ev -25907.18957

PM7_Dipole_Debye 2.55772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 326.34

PM7_COSMO_Volue_cubic_ang 349.82

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -5.584

PM7_Electronigativity_ev 5.584

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 3.766737859386325

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

SMILES c1cc(ccc1Cc2ccc(o2)C(=O)C=C(c3ncn[nH]3)O)F

Canonical_SMILES Fc1ccc(cc1)Cc1ccc(o1)C(=O)/C=C(/c1[nH]ncn1)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/h20H

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;s7d12;s12;d7s18;d14;s10s11;s15;s9;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s18;s22;/rC:-7.5917,-1.1206,0;-7.4065,-2.8457,0;-8.5911,-1.2279,0;-8.4059,-2.953,0;-3.4287,-2.0506,0;-4.3432,-2.4587,0;;-7.0044,-1.93,0;-9.0033,-2.1446,0;-3.5366,-1.0565,0;-5.0158,-1.7166,0;-1.308,.9518,0;-3.0021,.591,0;-2.7937,-.3871,0;-2.2592,1.2604,0;-6.0101,-1.8233,0;-1.0015,0,0;-.5007,1.5426,0;.3118,.9518,0;-1.8426,-.6957,0;-4.5146,-.8459,0;-2.4675,2.2385,0;-9.9976,-2.2514,0;-7.3886,-.6637,0;-7.1111,-3.2491,0;-8.8847,-.8232,0;-8.6069,-3.4108,0;-2.9951,-2.2997,0;-4.4462,-2.948,0;.2934,-.4049,0;-3.4776,.7453,0;-5.9567,-2.3204,0;-6.0635,-1.3262,0;-.5015,2.0426,0;-2.0961,2.5732,0;

Duplicates DB16032_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t1.sdf

Formula	C₁₆H₁₂FN₃O₃
MW	313.29
InChIKey	HFHDGHOGHWXXDT-UYBDAZJANA-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	2.32
logP	2.9094
PSA	92.01
MR	79.438
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.09745
PM7_Total_Energy_ev	-4034.68889
PM7_Electronic_Energy_ev	-25907.18957
PM7_Dipole_Debye	2.55772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	326.34
PM7_COSMO_Volue_cubic_ang	349.82
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-5.584
PM7_Electronigativity_ev	5.584
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	3.766737859386325
OPENEYE_Name	(~{Z})-1-[5-[(4-fluorophenyl)methyl]-2-furyl]-3-hydroxy-3-(1~{H}-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILES	c1cc(ccc1Cc2ccc(o2)C(=O)C=C(c3ncn[nH]3)O)F
Canonical_SMILES	Fc1ccc(cc1)Cc1ccc(o1)C(=O)/C=C(/c1[nH]ncn1)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/h20H
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;s7d12;s12;d7s18;d14;s10s11;s15;s9;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s18;s22;/rC:-7.5917,-1.1206,0;-7.4065,-2.8457,0;-8.5911,-1.2279,0;-8.4059,-2.953,0;-3.4287,-2.0506,0;-4.3432,-2.4587,0;;-7.0044,-1.93,0;-9.0033,-2.1446,0;-3.5366,-1.0565,0;-5.0158,-1.7166,0;-1.308,.9518,0;-3.0021,.591,0;-2.7937,-.3871,0;-2.2592,1.2604,0;-6.0101,-1.8233,0;-1.0015,0,0;-.5007,1.5426,0;.3118,.9518,0;-1.8426,-.6957,0;-4.5146,-.8459,0;-2.4675,2.2385,0;-9.9976,-2.2514,0;-7.3886,-.6637,0;-7.1111,-3.2491,0;-8.8847,-.8232,0;-8.6069,-3.4108,0;-2.9951,-2.2997,0;-4.4462,-2.948,0;.2934,-.4049,0;-3.4776,.7453,0;-5.9567,-2.3204,0;-6.0635,-1.3262,0;-.5015,2.0426,0;-2.0961,2.5732,0;
Duplicates	DB16032_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16032_t1.sdf