CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105175_m2 (5375)

Formula C₂₅H₁₅F₃NO₂

MW 418.4

InChIKey CYQSLVIPUKWXFV-GEXCHPSUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 31

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 6.28

logP 6.3844

PSA 50.19

MR 112.394

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.53907

PM7_Total_Energy_ev -5449.34711

PM7_Electronic_Energy_ev -40233.08823

PM7_Dipole_Debye 16.88572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.666

PM7_LUMO_Energy_ev 1.176

PM7_COSMO_Area_square_ang 399.88

PM7_COSMO_Volue_cubic_ang 455.94

PM7_Electron_Affinity_ev -1.176

PM7_Ionization_Energy_ev 5.666

PM7_Energy_Gap_ev 6.842

PM7_Global_Hardness_ev 3.421

PM7_Global_Softness_ev 0.29231218941829873

PM7_Chemical_Potential_ev -2.245

PM7_Electronigativity_ev 2.245

PM7_Back_Donation_Energy_ev -0.85525

PM7_Electrophilicity_ev 0.7366303712364806

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

SMILES c1ccc(cc1)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])C(F)(F)F

Canonical_SMILES OC(=O)c1c2CCc3c(c2nc2c1cc(cc2)C(F)(F)F)ccc(c3)c1ccccc1

InChI 1/C25H16F3NO2/c26-25(27,28)17-8-11-21-20(13-17)22(24(30)31)19-10-7-16-12-15(14-4-2-1-3-5-14)6-9-18(16)23(19)29-21/h1-6,8-9,11-13H,7,10H2,(H,30,31)/p-1/fC25H15F3NO2/q-1

InChI_3D 1S/C25H16F3NO2/c26-25(27,28)17-8-11-21-20(13-17)22(24(30)31)19-10-7-16-12-15(14-4-2-1-3-5-14)6-9-18(16)23(19)29-21/h1-6,8-9,11-13H,7,10H2,(H,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,23,8,7,24,9,11,10,13,14,17,19,15,18,12,20,16,21,22,25,29,30,31,26,27,28/E:(2,3)(4,5)(26,27,28)(30,31)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d11s13;s7;d12;s11d15;s16;s8d10;s9s12;s15d18;s16;s17;s18s23;s19;d20s21;s22;d22;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;/rC:2.6206,1.4815,0;2.6145,.4815,0;1.7606,1.9918,0;1.7394,-.0132,0;.8856,1.4972,0;-.874,.5136,0;-1.7588,.0143,0;-6.1156,-1.4914,0;-5.2449,-.9818,0;-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;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-6.9809,-3.0014,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.4797,-3.8667,0;-7.4821,-2.1361,0;-7.8462,-3.5027,0;3.0559,1.7275,0;3.0456,.2282,0;1.7659,2.4918,0;1.7363,-.5132,0;.4556,1.7523,0;-.8696,1.0136,0;-2.1902,.267,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-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 CHEMBL105175_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105175_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105175_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105175_m2.sdf

Formula	C₂₅H₁₅F₃NO₂
MW	418.4
InChIKey	CYQSLVIPUKWXFV-GEXCHPSUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	31
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	6.28
logP	6.3844
PSA	50.19
MR	112.394
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.53907
PM7_Total_Energy_ev	-5449.34711
PM7_Electronic_Energy_ev	-40233.08823
PM7_Dipole_Debye	16.88572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.666
PM7_LUMO_Energy_ev	1.176
PM7_COSMO_Area_square_ang	399.88
PM7_COSMO_Volue_cubic_ang	455.94
PM7_Electron_Affinity_ev	-1.176
PM7_Ionization_Energy_ev	5.666
PM7_Energy_Gap_ev	6.842
PM7_Global_Hardness_ev	3.421
PM7_Global_Softness_ev	0.29231218941829873
PM7_Chemical_Potential_ev	-2.245
PM7_Electronigativity_ev	2.245
PM7_Back_Donation_Energy_ev	-0.85525
PM7_Electrophilicity_ev	0.7366303712364806
OPENEYE_Name	3-phenyl-9-(trifluoromethyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1ccc(cc1)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])C(F)(F)F
Canonical_SMILES	OC(=O)c1c2CCc3c(c2nc2c1cc(cc2)C(F)(F)F)ccc(c3)c1ccccc1
InChI	1/C25H16F3NO2/c26-25(27,28)17-8-11-21-20(13-17)22(24(30)31)19-10-7-16-12-15(14-4-2-1-3-5-14)6-9-18(16)23(19)29-21/h1-6,8-9,11-13H,7,10H2,(H,30,31)/p-1/fC25H15F3NO2/q-1
InChI_3D	1S/C25H16F3NO2/c26-25(27,28)17-8-11-21-20(13-17)22(24(30)31)19-10-7-16-12-15(14-4-2-1-3-5-14)6-9-18(16)23(19)29-21/h1-6,8-9,11-13H,7,10H2,(H,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,23,8,7,24,9,11,10,13,14,17,19,15,18,12,20,16,21,22,25,29,30,31,26,27,28/E:(2,3)(4,5)(26,27,28)(30,31)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d11s13;s7;d12;s11d15;s16;s8d10;s9s12;s15d18;s16;s17;s18s23;s19;d20s21;s22;d22;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;/rC:2.6206,1.4815,0;2.6145,.4815,0;1.7606,1.9918,0;1.7394,-.0132,0;.8856,1.4972,0;-.874,.5136,0;-1.7588,.0143,0;-6.1156,-1.4914,0;-5.2449,-.9818,0;-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;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-6.9809,-3.0014,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.4797,-3.8667,0;-7.4821,-2.1361,0;-7.8462,-3.5027,0;3.0559,1.7275,0;3.0456,.2282,0;1.7659,2.4918,0;1.7363,-.5132,0;.4556,1.7523,0;-.8696,1.0136,0;-2.1902,.267,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-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	CHEMBL105175_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105175_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105175_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105175_m2.sdf