CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199996 (2542996)

Formula C₂₅H₁₄F₃NO

MW 401.39

InChIKey WKWDTVZVBIXHPU-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 -67.28538

PM7_Total_Energy_ev -5137.17528

PM7_Electronic_Energy_ev -37814.47922

PM7_Dipole_Debye 3.08348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -1.673

PM7_COSMO_Area_square_ang 390.71

PM7_COSMO_Volue_cubic_ang 447.25

PM7_Electron_Affinity_ev 1.673

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.6505

PM7_Electronigativity_ev 5.6505

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 4.013595254556883

OPENEYE_Name 4-phenyl-2-[3-(trifluoromethyl)phenyl]indeno[1,2-b]pyridin-5-one

SMILES c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5cccc(c5)C(F)(F)F

Canonical_SMILES O=C1c2c(cc(nc2c2c1cccc2)c1cccc(c1)C(F)(F)F)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,12,9,11,13,14,15,16,21,17,19,18,22,20,23,24,25,28,29,30,26,27/E:(2,3)(7,8)(26,27,28)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;s5;s6;;;d7s8;s10d13;d9;d14s15;d11s17;s18;d12s13;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;;-5.6782,-3.3677,0;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0081,-2.6255,0;-.6715,.7607,0;-6.6606,-3.1546,0;-6.2926,-1.459,0;-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;-6.9727,-2.1991,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-7.95,-1.987,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-8.1621,-2.9643,0;-7.7379,-1.0098,0;-8.9272,-1.775,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;.49,.0996,0;-5.5251,-3.8437,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5194,-2.7315,0;-.5139,1.2352,0;-6.9956,-3.5257,0;-6.4437,-.9824,0;-5.4318,.1328,0;

Duplicates CHEMBL5199996

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199996.sdf

Formula	C₂₅H₁₄F₃NO
MW	401.39
InChIKey	WKWDTVZVBIXHPU-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	-67.28538
PM7_Total_Energy_ev	-5137.17528
PM7_Electronic_Energy_ev	-37814.47922
PM7_Dipole_Debye	3.08348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-1.673
PM7_COSMO_Area_square_ang	390.71
PM7_COSMO_Volue_cubic_ang	447.25
PM7_Electron_Affinity_ev	1.673
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.6505
PM7_Electronigativity_ev	5.6505
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	4.013595254556883
OPENEYE_Name	4-phenyl-2-[3-(trifluoromethyl)phenyl]indeno[1,2-b]pyridin-5-one
SMILES	c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5cccc(c5)C(F)(F)F
Canonical_SMILES	O=C1c2c(cc(nc2c2c1cccc2)c1cccc(c1)C(F)(F)F)c1ccccc1
InChI	1/C25H14F3NO/c26-25(27,28)17-10-6-9-16(13-17)21-14-20(15-7-2-1-3-8-15)22-23(29-21)18-11-4-5-12-19(18)24(22)30/h1-14H
InChI_3D	1S/C25H14F3NO/c26-25(27,28)17-10-6-9-16(13-17)21-14-20(15-7-2-1-3-8-15)22-23(29-21)18-11-4-5-12-19(18)24(22)30/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,12,9,11,13,14,15,16,21,17,19,18,22,20,23,24,25,28,29,30,26,27/E:(2,3)(7,8)(26,27,28)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;s5;s6;;;d7s8;s10d13;d9;d14s15;d11s17;s18;d12s13;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;;-5.6782,-3.3677,0;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0081,-2.6255,0;-.6715,.7607,0;-6.6606,-3.1546,0;-6.2926,-1.459,0;-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;-6.9727,-2.1991,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-7.95,-1.987,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-8.1621,-2.9643,0;-7.7379,-1.0098,0;-8.9272,-1.775,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;.49,.0996,0;-5.5251,-3.8437,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5194,-2.7315,0;-.5139,1.2352,0;-6.9956,-3.5257,0;-6.4437,-.9824,0;-5.4318,.1328,0;
Duplicates	CHEMBL5199996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199996.sdf