CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107362_m2 (7857)

Formula C₂₅H₁₄F₄NO₂

MW 436.39

InChIKey LVLLJYHFBNTQMA-BFQFWTSENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 6.5235

PSA 50.19

MR 112.352

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.49602

PM7_Total_Energy_ev -5901.52518

PM7_Electronic_Energy_ev -41971.18684

PM7_Dipole_Debye 21.50075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.594

PM7_LUMO_Energy_ev 0.665

PM7_COSMO_Area_square_ang 407.35

PM7_COSMO_Volue_cubic_ang 465.11

PM7_Electron_Affinity_ev -0.665

PM7_Ionization_Energy_ev 5.594

PM7_Energy_Gap_ev 6.259

PM7_Global_Hardness_ev 3.1295

PM7_Global_Softness_ev 0.3195398625978591

PM7_Chemical_Potential_ev -2.4645

PM7_Electronigativity_ev 2.4645

PM7_Back_Donation_Energy_ev -0.782375

PM7_Electrophilicity_ev 0.9704042578686691

OPENEYE_Name 9-fluoro-3-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[c]acridine-7-carboxylate

SMILES c1cc-2c(cc1c3ccc(cc3)C(F)(F)F)CCc4c2nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1ccc(cc1)C(F)(F)F

InChI 1/C25H15F4NO2/c26-17-7-10-21-20(12-17)22(24(31)32)19-9-4-15-11-14(3-8-18(15)23(19)30-21)13-1-5-16(6-2-13)25(27,28)29/h1-3,5-8,10-12H,4,9H2,(H,31,32)/p-1/fC25H14F4NO2/q-1

InChI_3D 1S/C25H15F4NO2/c26-17-7-10-21-20(12-17)22(24(31)32)19-9-4-15-11-14(3-8-18(15)23(19)30-21)13-1-5-16(6-2-13)25(27,28)29/h1-3,5-8,10-12H,4,9H2,(H,31,32)

AuxInfo 1/1/N:3,4,1,23,5,6,8,2,24,7,10,9,12,13,16,18,20,14,17,11,19,15,21,22,25,29,30,31,32,26,27,28/E:(1,2)(5,6)(27,28,29)(31,32)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OFFFFHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s9;s3d4;s1d10s12;s2;d11;s10d14;s15;s5d6;s7s11;s8d9;s14d17;s15;s16;s17s23;s18;d19s21;s22;d22;s20;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;/rC:-.874,.5136,0;-1.7588,.0143,0;.8767,1.4921,0;1.7305,-.0182,0;1.7518,1.9868,0;2.6056,.4765,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;.8705,.4921,0;;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;2.6206,1.4815,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;3.4912,1.9736,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;2.999,2.8441,0;3.9833,1.1031,0;4.3617,2.4657,0;-.8696,1.0136,0;-2.1902,.267,0;.4456,1.7454,0;1.7253,-.5182,0;1.7548,2.4868,0;3.0356,.2213,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;

Duplicates CHEMBL107362_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107362_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107362_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107362_m2.sdf

Formula	C₂₅H₁₄F₄NO₂
MW	436.39
InChIKey	LVLLJYHFBNTQMA-BFQFWTSENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	6.5235
PSA	50.19
MR	112.352
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.49602
PM7_Total_Energy_ev	-5901.52518
PM7_Electronic_Energy_ev	-41971.18684
PM7_Dipole_Debye	21.50075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.594
PM7_LUMO_Energy_ev	0.665
PM7_COSMO_Area_square_ang	407.35
PM7_COSMO_Volue_cubic_ang	465.11
PM7_Electron_Affinity_ev	-0.665
PM7_Ionization_Energy_ev	5.594
PM7_Energy_Gap_ev	6.259
PM7_Global_Hardness_ev	3.1295
PM7_Global_Softness_ev	0.3195398625978591
PM7_Chemical_Potential_ev	-2.4645
PM7_Electronigativity_ev	2.4645
PM7_Back_Donation_Energy_ev	-0.782375
PM7_Electrophilicity_ev	0.9704042578686691
OPENEYE_Name	9-fluoro-3-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1cc-2c(cc1c3ccc(cc3)C(F)(F)F)CCc4c2nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1ccc(cc1)C(F)(F)F
InChI	1/C25H15F4NO2/c26-17-7-10-21-20(12-17)22(24(31)32)19-9-4-15-11-14(3-8-18(15)23(19)30-21)13-1-5-16(6-2-13)25(27,28)29/h1-3,5-8,10-12H,4,9H2,(H,31,32)/p-1/fC25H14F4NO2/q-1
InChI_3D	1S/C25H15F4NO2/c26-17-7-10-21-20(12-17)22(24(31)32)19-9-4-15-11-14(3-8-18(15)23(19)30-21)13-1-5-16(6-2-13)25(27,28)29/h1-3,5-8,10-12H,4,9H2,(H,31,32)
AuxInfo	1/1/N:3,4,1,23,5,6,8,2,24,7,10,9,12,13,16,18,20,14,17,11,19,15,21,22,25,29,30,31,32,26,27,28/E:(1,2)(5,6)(27,28,29)(31,32)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OFFFFHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s9;s3d4;s1d10s12;s2;d11;s10d14;s15;s5d6;s7s11;s8d9;s14d17;s15;s16;s17s23;s18;d19s21;s22;d22;s20;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;/rC:-.874,.5136,0;-1.7588,.0143,0;.8767,1.4921,0;1.7305,-.0182,0;1.7518,1.9868,0;2.6056,.4765,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;.8705,.4921,0;;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;2.6206,1.4815,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;3.4912,1.9736,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;2.999,2.8441,0;3.9833,1.1031,0;4.3617,2.4657,0;-.8696,1.0136,0;-2.1902,.267,0;.4456,1.7454,0;1.7253,-.5182,0;1.7548,2.4868,0;3.0356,.2213,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;
Duplicates	CHEMBL107362_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107362_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107362_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107362_m2.sdf