CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199571 (2542549)

Formula C₂₅H₁₄F₃NO

MW 401.39

InChIKey BMVQAJVCZLQOGS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 6.6458

PSA 29.96

MR 108.98

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.10077

PM7_Total_Energy_ev -5137.17453

PM7_Electronic_Energy_ev -37344.4382

PM7_Dipole_Debye 2.59481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -1.753

PM7_COSMO_Area_square_ang 390.98

PM7_COSMO_Volue_cubic_ang 446.07

PM7_Electron_Affinity_ev 1.753

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.715

PM7_Electronigativity_ev 5.715

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 4.121810323069157

OPENEYE_Name 4-phenyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyridin-5-one

SMILES c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccc(cc5)C(F)(F)F

Canonical_SMILES O=C1c2c(cc(nc2c2c1cccc2)c1ccc(cc1)C(F)(F)F)c1ccccc1

InChI 1/C25H14F3NO/c26-25(27,28)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(29-21)18-8-4-5-9-19(18)24(22)30/h1-14H

InChI_3D 1S/C25H14F3NO/c26-25(27,28)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(29-21)18-8-4-5-9-19(18)24(22)30/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16,21,17,19,18,22,20,23,24,25,28,29,30,26,27/E:(2,3)(6,7)(10,11)(12,13)(26,27,28)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;;d6s7;s9d10;d8;d14s15;d11s17;s18;s12d13;s14s16;s17d20;s19s20;s21;d22s23;d24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-4.9434,.0258,0;-4.7954,2.4357,0;-5.3103,-1.6722,0;-1.9803,-.4068,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.664,-3.1585,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-7.3374,-3.8978,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-6.5981,-4.5712,0;-8.0767,-3.2245,0;-8.0107,-4.6371,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;.49,.0996,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-5.4318,.1328,0;

Duplicates CHEMBL5199571

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.sdf

Formula	C₂₅H₁₄F₃NO
MW	401.39
InChIKey	BMVQAJVCZLQOGS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	6.6458
PSA	29.96
MR	108.98
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.10077
PM7_Total_Energy_ev	-5137.17453
PM7_Electronic_Energy_ev	-37344.4382
PM7_Dipole_Debye	2.59481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-1.753
PM7_COSMO_Area_square_ang	390.98
PM7_COSMO_Volue_cubic_ang	446.07
PM7_Electron_Affinity_ev	1.753
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.715
PM7_Electronigativity_ev	5.715
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	4.121810323069157
OPENEYE_Name	4-phenyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyridin-5-one
SMILES	c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	O=C1c2c(cc(nc2c2c1cccc2)c1ccc(cc1)C(F)(F)F)c1ccccc1
InChI	1/C25H14F3NO/c26-25(27,28)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(29-21)18-8-4-5-9-19(18)24(22)30/h1-14H
InChI_3D	1S/C25H14F3NO/c26-25(27,28)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(29-21)18-8-4-5-9-19(18)24(22)30/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16,21,17,19,18,22,20,23,24,25,28,29,30,26,27/E:(2,3)(6,7)(10,11)(12,13)(26,27,28)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;;d6s7;s9d10;d8;d14s15;d11s17;s18;s12d13;s14s16;s17d20;s19s20;s21;d22s23;d24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-4.9434,.0258,0;-4.7954,2.4357,0;-5.3103,-1.6722,0;-1.9803,-.4068,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.664,-3.1585,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-7.3374,-3.8978,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-6.5981,-4.5712,0;-8.0767,-3.2245,0;-8.0107,-4.6371,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;.49,.0996,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-5.4318,.1328,0;
Duplicates	CHEMBL5199571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.sdf