CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185292_m2 (2527064)

Formula C₁₈H₁₆FN₂

MW 279.34

InChIKey PJYRYFKKQOUDCM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.5954

PSA 17.29

MR 88.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.8283

PM7_Total_Energy_ev -3257.13482

PM7_Electronic_Energy_ev -22572.05995

PM7_Dipole_Debye 0.6732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.627

PM7_LUMO_Energy_ev -5.252

PM7_COSMO_Area_square_ang 301.65

PM7_COSMO_Volue_cubic_ang 333.8

PM7_Electron_Affinity_ev 5.252

PM7_Ionization_Energy_ev 11.627

PM7_Energy_Gap_ev 6.375

PM7_Global_Hardness_ev 3.1875

PM7_Global_Softness_ev 0.3137254901960784

PM7_Chemical_Potential_ev -8.4395

PM7_Electronigativity_ev 8.4395

PM7_Back_Donation_Energy_ev -0.796875

PM7_Electrophilicity_ev 11.172574156862746

OPENEYE_Name 2-(4-fluorophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium

SMILES c1ccc2c(c1)c3c(n2C)C=[N+](CC3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)[N]1=Cc2c(CC1)c1c(n2C)cccc1

InChI 1/C18H16FN2/c1-20-17-5-3-2-4-15(17)16-10-11-21(12-18(16)20)14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3/q+1

InChI_3D 1S/C18H16FN2/c1-20-17-5-3-2-4-15(17)16-10-11-21(12-18(16)20)14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,7,8,5,6,16,17,15,13,12,9,10,11,14,21,19,20/E:(6,7)(8,9)/CRV:21+1/rA:37nCCCCCCCCCCCCCCCCCCNN+FHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s14;s10;s16;;s11s14s18;s12d15s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;5.9027,2.1234,0;6.2661,.4268,0;6.8856,2.3339,0;7.249,.6374,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;5.5979,1.1709,0;7.5637,1.5919,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;2.1544,3.0893,0;2.1552,2.0893,0;4.6201,.9615,0;8.5416,1.8014,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;5.567,2.4939,0;6.1116,-.0487,0;7.038,2.8101,0;7.583,.2653,0;4.1029,2.1801,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;1.6544,3.0889,0;2.6544,3.0897,0;2.1539,3.5893,0;

Duplicates CHEMBL5185292_m2;CHEMBL5222037

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185292_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185292_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185292_m2.sdf

Formula	C₁₈H₁₆FN₂
MW	279.34
InChIKey	PJYRYFKKQOUDCM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.5954
PSA	17.29
MR	88.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.8283
PM7_Total_Energy_ev	-3257.13482
PM7_Electronic_Energy_ev	-22572.05995
PM7_Dipole_Debye	0.6732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.627
PM7_LUMO_Energy_ev	-5.252
PM7_COSMO_Area_square_ang	301.65
PM7_COSMO_Volue_cubic_ang	333.8
PM7_Electron_Affinity_ev	5.252
PM7_Ionization_Energy_ev	11.627
PM7_Energy_Gap_ev	6.375
PM7_Global_Hardness_ev	3.1875
PM7_Global_Softness_ev	0.3137254901960784
PM7_Chemical_Potential_ev	-8.4395
PM7_Electronigativity_ev	8.4395
PM7_Back_Donation_Energy_ev	-0.796875
PM7_Electrophilicity_ev	11.172574156862746
OPENEYE_Name	2-(4-fluorophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILES	c1ccc2c(c1)c3c(n2C)C=[N+](CC3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)[N]1=Cc2c(CC1)c1c(n2C)cccc1
InChI	1/C18H16FN2/c1-20-17-5-3-2-4-15(17)16-10-11-21(12-18(16)20)14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3/q+1
InChI_3D	1S/C18H16FN2/c1-20-17-5-3-2-4-15(17)16-10-11-21(12-18(16)20)14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,7,8,5,6,16,17,15,13,12,9,10,11,14,21,19,20/E:(6,7)(8,9)/CRV:21+1/rA:37nCCCCCCCCCCCCCCCCCCNN+FHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s14;s10;s16;;s11s14s18;s12d15s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;5.9027,2.1234,0;6.2661,.4268,0;6.8856,2.3339,0;7.249,.6374,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;5.5979,1.1709,0;7.5637,1.5919,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;2.1544,3.0893,0;2.1552,2.0893,0;4.6201,.9615,0;8.5416,1.8014,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;5.567,2.4939,0;6.1116,-.0487,0;7.038,2.8101,0;7.583,.2653,0;4.1029,2.1801,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;1.6544,3.0889,0;2.6544,3.0897,0;2.1539,3.5893,0;
Duplicates	CHEMBL5185292_m2;CHEMBL5222037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185292_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185292_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185292_m2.sdf