CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104824_m2 (5026)

Formula C₂₅H₁₄F₄NO₂

MW 436.39

InChIKey KFKXLCBAOVEMGU-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 -235.45954

PM7_Total_Energy_ev -5901.47449

PM7_Electronic_Energy_ev -42426.2002

PM7_Dipole_Debye 22.36554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.555

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 407.15

PM7_COSMO_Volue_cubic_ang 465.15

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 5.555

PM7_Energy_Gap_ev 6.319

PM7_Global_Hardness_ev 3.1595

PM7_Global_Softness_ev 0.3165057762304162

PM7_Chemical_Potential_ev -2.3955

PM7_Electronigativity_ev 2.3955

PM7_Back_Donation_Energy_ev -0.789875

PM7_Electrophilicity_ev 0.9081215777812945

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

SMILES c1cc(cc(c1)C(F)(F)F)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1cccc(c1)C(F)(F)F

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

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

AuxInfo 1/1/N:1,2,5,3,23,7,4,24,6,9,10,8,13,12,16,18,20,14,17,11,19,15,21,22,25,29,30,31,32,26,27,28/E:(27,28,29)(31,32)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OFFFFHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;;;;s8;s3d9;s2d10s12;s4;d11;s9d14;s15;d5s10;s6s11;s7d8;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:1.7495,1.988,0;.8811,1.4921,0;-.874,.5136,0;-1.7588,.0143,0;2.6161,1.4788,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;1.7372,-.0171,0;-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;2.6144,.4737,0;-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;3.4766,-.0329,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;3.9832,.8293,0;2.97,-.8951,0;4.3388,-.5395,0;1.7525,2.488,0;.45,1.7454,0;-.8696,1.0136,0;-2.1902,.267,0;3.0503,1.7268,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;1.7319,-.5171,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;

Duplicates CHEMBL104824_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104824_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104824_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104824_m2.sdf

Formula	C₂₅H₁₄F₄NO₂
MW	436.39
InChIKey	KFKXLCBAOVEMGU-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	-235.45954
PM7_Total_Energy_ev	-5901.47449
PM7_Electronic_Energy_ev	-42426.2002
PM7_Dipole_Debye	22.36554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.555
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	407.15
PM7_COSMO_Volue_cubic_ang	465.15
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	5.555
PM7_Energy_Gap_ev	6.319
PM7_Global_Hardness_ev	3.1595
PM7_Global_Softness_ev	0.3165057762304162
PM7_Chemical_Potential_ev	-2.3955
PM7_Electronigativity_ev	2.3955
PM7_Back_Donation_Energy_ev	-0.789875
PM7_Electrophilicity_ev	0.9081215777812945
OPENEYE_Name	9-fluoro-3-[3-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1cc(cc(c1)C(F)(F)F)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1cccc(c1)C(F)(F)F
InChI	1/C25H15F4NO2/c26-17-6-9-21-20(12-17)22(24(31)32)19-8-5-15-10-14(4-7-18(15)23(19)30-21)13-2-1-3-16(11-13)25(27,28)29/h1-4,6-7,9-12H,5,8H2,(H,31,32)/p-1/fC25H14F4NO2/q-1
InChI_3D	1S/C25H15F4NO2/c26-17-6-9-21-20(12-17)22(24(31)32)19-8-5-15-10-14(4-7-18(15)23(19)30-21)13-2-1-3-16(11-13)25(27,28)29/h1-4,6-7,9-12H,5,8H2,(H,31,32)
AuxInfo	1/1/N:1,2,5,3,23,7,4,24,6,9,10,8,13,12,16,18,20,14,17,11,19,15,21,22,25,29,30,31,32,26,27,28/E:(27,28,29)(31,32)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OFFFFHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;;;;s8;s3d9;s2d10s12;s4;d11;s9d14;s15;d5s10;s6s11;s7d8;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:1.7495,1.988,0;.8811,1.4921,0;-.874,.5136,0;-1.7588,.0143,0;2.6161,1.4788,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;1.7372,-.0171,0;-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;2.6144,.4737,0;-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;3.4766,-.0329,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;3.9832,.8293,0;2.97,-.8951,0;4.3388,-.5395,0;1.7525,2.488,0;.45,1.7454,0;-.8696,1.0136,0;-2.1902,.267,0;3.0503,1.7268,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;1.7319,-.5171,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;
Duplicates	CHEMBL104824_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104824_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104824_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104824_m2.sdf