CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108888 (9511)

Formula C₁₈H₁₃FN₂O₂

MW 308.31

InChIKey BHGKYYRQGUSTGE-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.8355

PSA 58.2

MR 84.6124

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.52441

PM7_Total_Energy_ev -3813.7642

PM7_Electronic_Energy_ev -24885.75221

PM7_Dipole_Debye 1.48559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 326.72

PM7_COSMO_Volue_cubic_ang 350

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 3.259128994845361

OPENEYE_Name ~{N}'-(2-fluorobenzoyl)naphthalene-2-carbohydrazide

SMILES c1ccc2cc(ccc2c1)C(=O)NNC(=O)c3ccccc3F

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)NNC(=O)c1ccccc1F

InChI 1/C18H13FN2O2/c19-16-8-4-3-7-15(16)18(23)21-20-17(22)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C18H13FN2O2/c19-16-8-4-3-7-15(16)18(23)21-20-17(22)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,20,22)(H,21,23)

AuxInfo 1/1/N:1,2,3,4,5,6,8,10,7,9,11,12,13,14,15,16,17,18,23,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8;d10s15;s14;s15;s17;s18s19;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;/rC:;0,1.0057,0;6.9333,6.0141,0;7.8024,5.5194,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0674,5.5138,0;3.4748,.0022,0;7.8056,4.5142,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0706,4.5086,0;6.9398,4.0037,0;4.3394,1.5081,0;5.2047,4.0084,0;4.3391,2.5081,0;5.205,3.0084,0;5.2056,1.0084,0;4.3386,4.5081,0;6.943,3.0037,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9317,6.5141,0;8.2342,5.7714,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.6339,5.763,0;3.9078,-.2479,0;8.2402,4.2669,0;2.5999,2.0124,0;3.906,2.758,0;5.6381,2.7585,0;

Duplicates CHEMBL108888

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108888.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108888.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108888.sdf

Formula	C₁₈H₁₃FN₂O₂
MW	308.31
InChIKey	BHGKYYRQGUSTGE-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.8355
PSA	58.2
MR	84.6124
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.52441
PM7_Total_Energy_ev	-3813.7642
PM7_Electronic_Energy_ev	-24885.75221
PM7_Dipole_Debye	1.48559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	326.72
PM7_COSMO_Volue_cubic_ang	350
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	3.259128994845361
OPENEYE_Name	~{N}'-(2-fluorobenzoyl)naphthalene-2-carbohydrazide
SMILES	c1ccc2cc(ccc2c1)C(=O)NNC(=O)c3ccccc3F
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)NNC(=O)c1ccccc1F
InChI	1/C18H13FN2O2/c19-16-8-4-3-7-15(16)18(23)21-20-17(22)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C18H13FN2O2/c19-16-8-4-3-7-15(16)18(23)21-20-17(22)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,20,22)(H,21,23)
AuxInfo	1/1/N:1,2,3,4,5,6,8,10,7,9,11,12,13,14,15,16,17,18,23,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8;d10s15;s14;s15;s17;s18s19;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;/rC:;0,1.0057,0;6.9333,6.0141,0;7.8024,5.5194,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0674,5.5138,0;3.4748,.0022,0;7.8056,4.5142,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0706,4.5086,0;6.9398,4.0037,0;4.3394,1.5081,0;5.2047,4.0084,0;4.3391,2.5081,0;5.205,3.0084,0;5.2056,1.0084,0;4.3386,4.5081,0;6.943,3.0037,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9317,6.5141,0;8.2342,5.7714,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.6339,5.763,0;3.9078,-.2479,0;8.2402,4.2669,0;2.5999,2.0124,0;3.906,2.758,0;5.6381,2.7585,0;
Duplicates	CHEMBL108888
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108888.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108888.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108888.sdf