CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106529_m2 (6893)

Formula C₂₄H₁₆FN₂O₃

MW 399.4

InChIKey OCFTYEKYKSNEGL-XZGHLZONNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.9083

PSA 72.31

MR 111.637

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.80717

PM7_Total_Energy_ev -4888.89029

PM7_Electronic_Energy_ev -37296.68245

PM7_Dipole_Debye 21.73115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.506

PM7_LUMO_Energy_ev 1.1

PM7_COSMO_Area_square_ang 394.19

PM7_COSMO_Volue_cubic_ang 445.46

PM7_Electron_Affinity_ev -1.1

PM7_Ionization_Energy_ev 5.506

PM7_Energy_Gap_ev 6.606

PM7_Global_Hardness_ev 3.303

PM7_Global_Softness_ev 0.3027550711474417

PM7_Chemical_Potential_ev -2.203

PM7_Electronigativity_ev 2.203

PM7_Back_Donation_Energy_ev -0.82575

PM7_Electrophilicity_ev 0.7346668180442022

OPENEYE_Name 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[b][1,7]phenanthroline-7-carboxylate

SMILES c1cc(cc(c1)OC)c2ccc-3c(n2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES COc1cccc(c1)c1ccc2c(n1)CCc1c2nc2ccc(cc2c1C(=O)O)F

InChI 1/C24H17FN2O3/c1-30-15-4-2-3-13(11-15)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-14(25)5-8-21(18)27-23(16)17/h2-6,8-9,11-12H,7,10H2,1H3,(H,28,29)/p-1/fC24H16FN2O3/q-1

InChI_3D 1S/C24H17FN2O3/c1-30-15-4-2-3-13(11-15)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-14(25)5-8-21(18)27-23(16)17/h2-6,8-9,11-12H,7,10H2,1H3,(H,28,29)

AuxInfo 1/1/N:24,1,2,5,6,3,22,4,7,23,9,8,11,17,16,12,14,10,18,20,15,13,19,21,30,26,25,27,28,29/E:(28,29)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4;d3;;;s8;s2d9;s3;d10;s13;s4s10;d5s9;s6d8;s7s11;s12d14;d12;s13;s14;s20s22;;d15s19;d18s20;s21;d21;s16s24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s24;/rC:2.6054,.4739,0;1.7327,-.0145,0;-1.7588,.0143,0;-5.2449,-.9818,0;2.616,1.479,0;-6.1156,-1.4914,0;-.874,.5136,0;-5.2449,-2.9996,0;.8811,1.4973,0;-4.3785,-2.5002,0;.8705,.4921,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;1.7539,1.9958,0;-6.1156,-2.5002,0;;-2.6308,-1.4988,0;-.8877,-1.5106,0;-3.5161,-4.0056,0;-1.771,-3.0096,0;-.8964,-2.5132,0;2.6357,3.4866,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;1.7644,2.9958,0;-6.9809,-3.0014,0;3.0354,.2187,0;1.7275,-.5145,0;-2.1902,.267,0;-5.2449,-.4818,0;3.0524,1.7231,0;-6.5494,-1.2427,0;-.8696,1.0136,0;-5.2444,-3.4996,0;.45,1.7505,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;-.7291,-2.9844,0;2.8811,3.051,0;2.3902,3.9222,0;3.0713,3.732,0;

Duplicates CHEMBL106529_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106529_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106529_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106529_m2.sdf

Formula	C₂₄H₁₆FN₂O₃
MW	399.4
InChIKey	OCFTYEKYKSNEGL-XZGHLZONNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.9083
PSA	72.31
MR	111.637
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.80717
PM7_Total_Energy_ev	-4888.89029
PM7_Electronic_Energy_ev	-37296.68245
PM7_Dipole_Debye	21.73115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.506
PM7_LUMO_Energy_ev	1.1
PM7_COSMO_Area_square_ang	394.19
PM7_COSMO_Volue_cubic_ang	445.46
PM7_Electron_Affinity_ev	-1.1
PM7_Ionization_Energy_ev	5.506
PM7_Energy_Gap_ev	6.606
PM7_Global_Hardness_ev	3.303
PM7_Global_Softness_ev	0.3027550711474417
PM7_Chemical_Potential_ev	-2.203
PM7_Electronigativity_ev	2.203
PM7_Back_Donation_Energy_ev	-0.82575
PM7_Electrophilicity_ev	0.7346668180442022
OPENEYE_Name	9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[b][1,7]phenanthroline-7-carboxylate
SMILES	c1cc(cc(c1)OC)c2ccc-3c(n2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	COc1cccc(c1)c1ccc2c(n1)CCc1c2nc2ccc(cc2c1C(=O)O)F
InChI	1/C24H17FN2O3/c1-30-15-4-2-3-13(11-15)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-14(25)5-8-21(18)27-23(16)17/h2-6,8-9,11-12H,7,10H2,1H3,(H,28,29)/p-1/fC24H16FN2O3/q-1
InChI_3D	1S/C24H17FN2O3/c1-30-15-4-2-3-13(11-15)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-14(25)5-8-21(18)27-23(16)17/h2-6,8-9,11-12H,7,10H2,1H3,(H,28,29)
AuxInfo	1/1/N:24,1,2,5,6,3,22,4,7,23,9,8,11,17,16,12,14,10,18,20,15,13,19,21,30,26,25,27,28,29/E:(28,29)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4;d3;;;s8;s2d9;s3;d10;s13;s4s10;d5s9;s6d8;s7s11;s12d14;d12;s13;s14;s20s22;;d15s19;d18s20;s21;d21;s16s24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s24;/rC:2.6054,.4739,0;1.7327,-.0145,0;-1.7588,.0143,0;-5.2449,-.9818,0;2.616,1.479,0;-6.1156,-1.4914,0;-.874,.5136,0;-5.2449,-2.9996,0;.8811,1.4973,0;-4.3785,-2.5002,0;.8705,.4921,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;1.7539,1.9958,0;-6.1156,-2.5002,0;;-2.6308,-1.4988,0;-.8877,-1.5106,0;-3.5161,-4.0056,0;-1.771,-3.0096,0;-.8964,-2.5132,0;2.6357,3.4866,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;1.7644,2.9958,0;-6.9809,-3.0014,0;3.0354,.2187,0;1.7275,-.5145,0;-2.1902,.267,0;-5.2449,-.4818,0;3.0524,1.7231,0;-6.5494,-1.2427,0;-.8696,1.0136,0;-5.2444,-3.4996,0;.45,1.7505,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;-.7291,-2.9844,0;2.8811,3.051,0;2.3902,3.9222,0;3.0713,3.732,0;
Duplicates	CHEMBL106529_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106529_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106529_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106529_m2.sdf