CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05016 (5317)

Formula C₁₅H₉FN₂O₃

MW 284.25

InChIKey OOUGLTULBSNHNF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.2409

PSA 76.22

MR 72.0873

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.25203

PM7_Total_Energy_ev -3685.57077

PM7_Electronic_Energy_ev -22397.86975

PM7_Dipole_Debye 2.79508

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 288.46

PM7_COSMO_Volue_cubic_ang 306.48

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -5.649

PM7_Electronigativity_ev 5.649

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 3.7410552168815943

OPENEYE_Name 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

SMILES c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F

Canonical_SMILES Fc1ccccc1c1onc(n1)c1cccc(c1)C(=O)O

InChI 1/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)/f/h19H

InChI_3D 1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,11,10,12,13,14,15,21,16,17,18,20,19/E:(19,20)/F:1,2,3,5,6,4,7,8,9,11,10,12,13,14,15,21,16,17,20,18,19/rA:30nCCCCCCCCCCCCCCCNNOOOFHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;s9;s10;s11;s13d14;d13;d15;s14s17;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:-3.9552,.8939,0;-4.1692,1.8708,0;2.172,-1.515,0;-3.0039,.5853,0;1.5816,-.7078,0;1.7634,-2.4334,0;-3.4245,2.5459,0;.1782,-1.7281,0;.5868,-.8097,0;-2.2592,1.2604,0;.7644,-2.5446,0;-2.4657,2.2441,0;;-1.308,.9518,0;.3579,-3.4583,0;-1.0015,0,0;.3118,.9518,0;-.6366,-3.563,0;-.5007,1.5426,0;.9459,-4.2671,0;-1.7248,2.9158,0;-4.3256,.5581,0;-4.6455,2.023,0;2.6692,-1.4619,0;-2.899,.0964,0;1.7849,-.251,0;2.0585,-2.837,0;-3.5315,3.0343,0;-.3192,-1.779,0;.7426,-4.724,0;

Duplicates DB05016

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05016.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05016.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05016.sdf

Formula	C₁₅H₉FN₂O₃
MW	284.25
InChIKey	OOUGLTULBSNHNF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.2409
PSA	76.22
MR	72.0873
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.25203
PM7_Total_Energy_ev	-3685.57077
PM7_Electronic_Energy_ev	-22397.86975
PM7_Dipole_Debye	2.79508
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	288.46
PM7_COSMO_Volue_cubic_ang	306.48
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-5.649
PM7_Electronigativity_ev	5.649
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	3.7410552168815943
OPENEYE_Name	3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES	c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F
Canonical_SMILES	Fc1ccccc1c1onc(n1)c1cccc(c1)C(=O)O
InChI	1/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)/f/h19H
InChI_3D	1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,11,10,12,13,14,15,21,16,17,18,20,19/E:(19,20)/F:1,2,3,5,6,4,7,8,9,11,10,12,13,14,15,21,16,17,20,18,19/rA:30nCCCCCCCCCCCCCCCNNOOOFHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;s9;s10;s11;s13d14;d13;d15;s14s17;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:-3.9552,.8939,0;-4.1692,1.8708,0;2.172,-1.515,0;-3.0039,.5853,0;1.5816,-.7078,0;1.7634,-2.4334,0;-3.4245,2.5459,0;.1782,-1.7281,0;.5868,-.8097,0;-2.2592,1.2604,0;.7644,-2.5446,0;-2.4657,2.2441,0;;-1.308,.9518,0;.3579,-3.4583,0;-1.0015,0,0;.3118,.9518,0;-.6366,-3.563,0;-.5007,1.5426,0;.9459,-4.2671,0;-1.7248,2.9158,0;-4.3256,.5581,0;-4.6455,2.023,0;2.6692,-1.4619,0;-2.899,.0964,0;1.7849,-.251,0;2.0585,-2.837,0;-3.5315,3.0343,0;-.3192,-1.779,0;.7426,-4.724,0;
Duplicates	DB05016
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05016.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05016.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05016.sdf