CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104001_m2 (4118)

Formula C₂₃H₁₄FN₂O₂

MW 369.38

InChIKey WBGQYABREKQGQT-DTDALDLPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.8997

PSA 63.08

MR 105.145

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.19129

PM7_Total_Energy_ev -4444.02579

PM7_Electronic_Energy_ev -33126.81451

PM7_Dipole_Debye 18.23918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.521

PM7_LUMO_Energy_ev 1.101

PM7_COSMO_Area_square_ang 364.59

PM7_COSMO_Volue_cubic_ang 410.97

PM7_Electron_Affinity_ev -1.101

PM7_Ionization_Energy_ev 5.521

PM7_Energy_Gap_ev 6.622

PM7_Global_Hardness_ev 3.311

PM7_Global_Softness_ev 0.30202355783751134

PM7_Chemical_Potential_ev -2.21

PM7_Electronigativity_ev 2.21

PM7_Back_Donation_Energy_ev -0.82775

PM7_Electrophilicity_ev 0.7375566294170945

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

SMILES c1ccc(cc1)c2ccc-3c(n2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(nc2CC1)c1ccccc1

InChI 1/C23H15FN2O2/c24-14-6-9-20-17(12-14)21(23(27)28)16-8-11-19-15(22(16)26-20)7-10-18(25-19)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,27,28)/p-1/fC23H14FN2O2/q-1

InChI_3D 1S/C23H15FN2O2/c24-14-6-9-20-17(12-14)21(23(27)28)16-8-11-19-15(22(16)26-20)7-10-18(25-19)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,8,6,22,7,9,23,10,12,17,13,15,11,18,20,16,14,19,21,28,25,24,26,27/E:(2,3)(4,5)(27,28)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNO-OFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6;;s10;d4s5;s6;d11;s14;s7s11;s8d10;s9s12;s13d15;d13;s14;s15;s20s22;d16s19;d18s20;s21;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;/rC:2.6206,1.4815,0;2.6145,.4815,0;1.7606,1.9918,0;1.7394,-.0132,0;.8856,1.4972,0;-1.7588,.0143,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-.874,.5136,0;-5.2449,-2.9996,0;-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;-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;-3.5031,-.9878,0;-.0106,-1.0132,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;3.0559,1.7275,0;3.0456,.2282,0;1.7659,2.4918,0;1.7363,-.5132,0;.4556,1.7523,0;-2.1902,.267,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-.8696,1.0136,0;-5.2444,-3.4996,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;-.7291,-2.9844,0;

Duplicates CHEMBL104001_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104001_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104001_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104001_m2.sdf

Formula	C₂₃H₁₄FN₂O₂
MW	369.38
InChIKey	WBGQYABREKQGQT-DTDALDLPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.8997
PSA	63.08
MR	105.145
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.19129
PM7_Total_Energy_ev	-4444.02579
PM7_Electronic_Energy_ev	-33126.81451
PM7_Dipole_Debye	18.23918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.521
PM7_LUMO_Energy_ev	1.101
PM7_COSMO_Area_square_ang	364.59
PM7_COSMO_Volue_cubic_ang	410.97
PM7_Electron_Affinity_ev	-1.101
PM7_Ionization_Energy_ev	5.521
PM7_Energy_Gap_ev	6.622
PM7_Global_Hardness_ev	3.311
PM7_Global_Softness_ev	0.30202355783751134
PM7_Chemical_Potential_ev	-2.21
PM7_Electronigativity_ev	2.21
PM7_Back_Donation_Energy_ev	-0.82775
PM7_Electrophilicity_ev	0.7375566294170945
OPENEYE_Name	9-fluoro-3-phenyl-5,6-dihydrobenzo[b][1,7]phenanthroline-7-carboxylate
SMILES	c1ccc(cc1)c2ccc-3c(n2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(nc2CC1)c1ccccc1
InChI	1/C23H15FN2O2/c24-14-6-9-20-17(12-14)21(23(27)28)16-8-11-19-15(22(16)26-20)7-10-18(25-19)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,27,28)/p-1/fC23H14FN2O2/q-1
InChI_3D	1S/C23H15FN2O2/c24-14-6-9-20-17(12-14)21(23(27)28)16-8-11-19-15(22(16)26-20)7-10-18(25-19)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,8,6,22,7,9,23,10,12,17,13,15,11,18,20,16,14,19,21,28,25,24,26,27/E:(2,3)(4,5)(27,28)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNO-OFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6;;s10;d4s5;s6;d11;s14;s7s11;s8d10;s9s12;s13d15;d13;s14;s15;s20s22;d16s19;d18s20;s21;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;/rC:2.6206,1.4815,0;2.6145,.4815,0;1.7606,1.9918,0;1.7394,-.0132,0;.8856,1.4972,0;-1.7588,.0143,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-.874,.5136,0;-5.2449,-2.9996,0;-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;-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;-3.5031,-.9878,0;-.0106,-1.0132,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;3.0559,1.7275,0;3.0456,.2282,0;1.7659,2.4918,0;1.7363,-.5132,0;.4556,1.7523,0;-2.1902,.267,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-.8696,1.0136,0;-5.2444,-3.4996,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;-.7291,-2.9844,0;
Duplicates	CHEMBL104001_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104001_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104001_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104001_m2.sdf