CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104167_m2 (4309)

Formula C₂₄H₁₆FN₂O₂

MW 383.4

InChIKey GNDXNEDWRONLJM-AWLVORPGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

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 4.5

logP 5.2081

PSA 63.08

MR 110.111

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.47643

PM7_Total_Energy_ev -4594.1595

PM7_Electronic_Energy_ev -35115.47156

PM7_Dipole_Debye 19.35513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.513

PM7_LUMO_Energy_ev 1.135

PM7_COSMO_Area_square_ang 383.65

PM7_COSMO_Volue_cubic_ang 431.92

PM7_Electron_Affinity_ev -1.135

PM7_Ionization_Energy_ev 5.513

PM7_Energy_Gap_ev 6.648

PM7_Global_Hardness_ev 3.324

PM7_Global_Softness_ev 0.3008423586040915

PM7_Chemical_Potential_ev -2.189

PM7_Electronigativity_ev 2.189

PM7_Back_Donation_Energy_ev -0.831

PM7_Electrophilicity_ev 0.7207763237063779

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

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

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(nc2CC1)c1cccc(c1)C

InChI 1/C24H17FN2O2/c1-13-3-2-4-14(11-13)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-15(25)5-8-21(18)27-23(16)17/h2-6,8-9,11-12H,7,10H2,1H3,(H,28,29)/p-1/fC24H16FN2O2/q-1

InChI_3D 1S/C24H17FN2O2/c1-13-3-2-4-14(11-13)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-15(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:24,1,4,2,6,3,22,5,7,23,9,8,15,11,17,12,14,10,18,20,16,13,19,21,29,26,25,27,28/E:(28,29)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNO-OFHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s8;s2d9;s3;d10;s13;d4s9;s5s10;s6d8;s7s11;s12d14;d12;s13;s14;s20s22;s15;d16s19;d18s20;s21;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s24;/rC:3.2583,.843,0;2.3856,.3546,0;-1.7588,.0143,0;3.2689,1.8481,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-.874,.5136,0;-5.2449,-2.9996,0;1.534,1.8664,0;-4.3785,-2.5002,0;1.5234,.8612,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;2.4068,2.3649,0;-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;2.4173,3.3648,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;3.6883,.5878,0;2.3804,-.1454,0;-2.1902,.267,0;3.7052,2.0922,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-.8696,1.0136,0;-5.2444,-3.4996,0;1.1029,2.1196,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;-.7291,-2.9844,0;2.9173,3.3596,0;1.9173,3.3701,0;2.4226,3.8648,0;

Duplicates CHEMBL104167_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104167_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104167_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104167_m2.sdf

Formula	C₂₄H₁₆FN₂O₂
MW	383.4
InChIKey	GNDXNEDWRONLJM-AWLVORPGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
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	4.5
logP	5.2081
PSA	63.08
MR	110.111
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.47643
PM7_Total_Energy_ev	-4594.1595
PM7_Electronic_Energy_ev	-35115.47156
PM7_Dipole_Debye	19.35513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.513
PM7_LUMO_Energy_ev	1.135
PM7_COSMO_Area_square_ang	383.65
PM7_COSMO_Volue_cubic_ang	431.92
PM7_Electron_Affinity_ev	-1.135
PM7_Ionization_Energy_ev	5.513
PM7_Energy_Gap_ev	6.648
PM7_Global_Hardness_ev	3.324
PM7_Global_Softness_ev	0.3008423586040915
PM7_Chemical_Potential_ev	-2.189
PM7_Electronigativity_ev	2.189
PM7_Back_Donation_Energy_ev	-0.831
PM7_Electrophilicity_ev	0.7207763237063779
OPENEYE_Name	9-fluoro-3-(m-tolyl)-5,6-dihydrobenzo[b][1,7]phenanthroline-7-carboxylate
SMILES	c1cc(cc(c1)C)c2ccc-3c(n2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(nc2CC1)c1cccc(c1)C
InChI	1/C24H17FN2O2/c1-13-3-2-4-14(11-13)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-15(25)5-8-21(18)27-23(16)17/h2-6,8-9,11-12H,7,10H2,1H3,(H,28,29)/p-1/fC24H16FN2O2/q-1
InChI_3D	1S/C24H17FN2O2/c1-13-3-2-4-14(11-13)19-9-6-16-20(26-19)10-7-17-22(24(28)29)18-12-15(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:24,1,4,2,6,3,22,5,7,23,9,8,15,11,17,12,14,10,18,20,16,13,19,21,29,26,25,27,28/E:(28,29)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNO-OFHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s8;s2d9;s3;d10;s13;d4s9;s5s10;s6d8;s7s11;s12d14;d12;s13;s14;s20s22;s15;d16s19;d18s20;s21;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s24;/rC:3.2583,.843,0;2.3856,.3546,0;-1.7588,.0143,0;3.2689,1.8481,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-.874,.5136,0;-5.2449,-2.9996,0;1.534,1.8664,0;-4.3785,-2.5002,0;1.5234,.8612,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;2.4068,2.3649,0;-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;2.4173,3.3648,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;3.6883,.5878,0;2.3804,-.1454,0;-2.1902,.267,0;3.7052,2.0922,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-.8696,1.0136,0;-5.2444,-3.4996,0;1.1029,2.1196,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;-.7291,-2.9844,0;2.9173,3.3596,0;1.9173,3.3701,0;2.4226,3.8648,0;
Duplicates	CHEMBL104167_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104167_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104167_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104167_m2.sdf