CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196062 (2538823)

Formula C₁₈H₁₁F₃N₂

MW 312.3

InChIKey YYDYGKKJOKWUJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.4019

PSA 28.68

MR 84.0377

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.2686

PM7_Total_Energy_ev -4128.44325

PM7_Electronic_Energy_ev -26517.34326

PM7_Dipole_Debye 3.23738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 309.54

PM7_COSMO_Volue_cubic_ang 341.59

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.1478990321736857

OPENEYE_Name 1-[3-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4cccc(c4)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)c1nccc2c1[nH]c1c2cccc1)(F)F

InChI 1/C18H11F3N2/c19-18(20,21)12-5-3-4-11(10-12)16-17-14(8-9-22-16)13-6-1-2-7-15(13)23-17/h1-10,23H

InChI_3D 1S/C18H11F3N2/c19-18(20,21)12-5-3-4-11(10-12)16-17-14(8-9-22-16)13-6-1-2-7-15(13)23-17/h1-10,23H

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,10,9,13,14,11,12,15,17,16,18,21,22,23,19,20/E:(19,20,21)/rA:34nCCCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;d4;s8s11;s5d9;d6s9;d7s11;d12;s13s16;s14;s10d17;s15s16;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;/rC:;-.3143,.9606,0;3.8927,4.3521,0;.9816,-.2059,0;3.5885,3.3994,0;4.8755,4.5632,0;.3605,1.7075,0;3.3258,-.2052,0;5.2399,2.8669,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;5.5541,3.8216,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;6.5318,4.0316,0;4.6201,.9615,0;2.1552,2.0893,0;6.3218,5.0093,0;6.7418,3.0539,0;7.5095,4.2416,0;-.3337,-.3724,0;-.8034,1.0645,0;3.5568,4.7224,0;1.1369,-.6812,0;3.0996,3.2944,0;5.0276,5.0395,0;.2068,2.1833,0;3.1701,-.6803,0;5.5741,2.495,0;4.6438,-.3705,0;2.1548,2.5893,0;

Duplicates CHEMBL5196062

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196062.sdf

Formula	C₁₈H₁₁F₃N₂
MW	312.3
InChIKey	YYDYGKKJOKWUJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.4019
PSA	28.68
MR	84.0377
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.2686
PM7_Total_Energy_ev	-4128.44325
PM7_Electronic_Energy_ev	-26517.34326
PM7_Dipole_Debye	3.23738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	309.54
PM7_COSMO_Volue_cubic_ang	341.59
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.1478990321736857
OPENEYE_Name	1-[3-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4cccc(c4)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)c1nccc2c1[nH]c1c2cccc1)(F)F
InChI	1/C18H11F3N2/c19-18(20,21)12-5-3-4-11(10-12)16-17-14(8-9-22-16)13-6-1-2-7-15(13)23-17/h1-10,23H
InChI_3D	1S/C18H11F3N2/c19-18(20,21)12-5-3-4-11(10-12)16-17-14(8-9-22-16)13-6-1-2-7-15(13)23-17/h1-10,23H
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,10,9,13,14,11,12,15,17,16,18,21,22,23,19,20/E:(19,20,21)/rA:34nCCCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;d4;s8s11;s5d9;d6s9;d7s11;d12;s13s16;s14;s10d17;s15s16;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;/rC:;-.3143,.9606,0;3.8927,4.3521,0;.9816,-.2059,0;3.5885,3.3994,0;4.8755,4.5632,0;.3605,1.7075,0;3.3258,-.2052,0;5.2399,2.8669,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;5.5541,3.8216,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;6.5318,4.0316,0;4.6201,.9615,0;2.1552,2.0893,0;6.3218,5.0093,0;6.7418,3.0539,0;7.5095,4.2416,0;-.3337,-.3724,0;-.8034,1.0645,0;3.5568,4.7224,0;1.1369,-.6812,0;3.0996,3.2944,0;5.0276,5.0395,0;.2068,2.1833,0;3.1701,-.6803,0;5.5741,2.495,0;4.6438,-.3705,0;2.1548,2.5893,0;
Duplicates	CHEMBL5196062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196062.sdf