CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194356_m1 (2536968)

Formula C₁₉H₁₉N₂

MW 275.37

InChIKey KMPONQZUCNIBMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

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 3.89

logP 3.7647

PSA 17.29

MR 93.904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.86625

PM7_Total_Energy_ev -2955.26848

PM7_Electronic_Energy_ev -22739.88795

PM7_Dipole_Debye 3.47245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.512

PM7_LUMO_Energy_ev -4.963

PM7_COSMO_Area_square_ang 307.22

PM7_COSMO_Volue_cubic_ang 348.61

PM7_Electron_Affinity_ev 4.963

PM7_Ionization_Energy_ev 11.512

PM7_Energy_Gap_ev 6.549

PM7_Global_Hardness_ev 3.2745

PM7_Global_Softness_ev 0.30539013589861047

PM7_Chemical_Potential_ev -8.2375

PM7_Electronigativity_ev 8.2375

PM7_Back_Donation_Energy_ev -0.818625

PM7_Electrophilicity_ev 10.36133856313941

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

SMILES c1ccc2c(c1)c3c(n2C)C=[N+](CC3)c4ccccc4C

Canonical_SMILES Cc1ccccc1[N]1=Cc2c(CC1)c1c(n2C)cccc1

InChI 1/C19H19N2/c1-14-7-3-5-9-17(14)21-12-11-16-15-8-4-6-10-18(15)20(2)19(16)13-21/h3-10,13H,11-12H2,1-2H3/q+1

InChI_3D 1S/C19H19N2/c1-14-7-3-5-9-17(14)21-12-11-16-15-8-4-6-10-18(15)20(2)19(16)13-21/h3-10,13H,11-12H2,1-2H3

AuxInfo 1/0/N:18,19,2,1,4,3,6,5,8,7,16,17,15,11,9,10,13,12,14,20,21/CRV:21+1/rA:40nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;s9;d6;d7s9;d8s11;d10;s14;s10;s16;s11;;s12s14s19;s13d15s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;8.2971,1.749,0;-.3143,.9606,0;7.9923,.7966,0;.9816,-.2059,0;7.629,2.4931,0;.3605,1.7075,0;7.0094,.586,0;1.6513,.5386,0;2.6563,.5419,0;6.6461,2.2826,0;1.3429,1.4971,0;6.3313,1.328,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;5.978,3.0267,0;2.1544,3.0893,0;2.1552,2.0893,0;4.6201,.9615,0;-.3337,-.3724,0;8.786,1.8537,0;-.8034,1.0645,0;8.328,.426,0;1.1369,-.6812,0;7.7834,2.9686,0;.2068,2.1833,0;6.857,.1098,0;4.1029,2.1801,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;6.35,3.3607,0;5.6059,2.6926,0;5.6439,3.3987,0;1.6544,3.0889,0;2.6544,3.0897,0;2.1539,3.5893,0;

Duplicates CHEMBL5194356_m1;CHEMBL5222253

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194356_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194356_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194356_m1.sdf

Formula	C₁₉H₁₉N₂
MW	275.37
InChIKey	KMPONQZUCNIBMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
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	3.89
logP	3.7647
PSA	17.29
MR	93.904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.86625
PM7_Total_Energy_ev	-2955.26848
PM7_Electronic_Energy_ev	-22739.88795
PM7_Dipole_Debye	3.47245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.512
PM7_LUMO_Energy_ev	-4.963
PM7_COSMO_Area_square_ang	307.22
PM7_COSMO_Volue_cubic_ang	348.61
PM7_Electron_Affinity_ev	4.963
PM7_Ionization_Energy_ev	11.512
PM7_Energy_Gap_ev	6.549
PM7_Global_Hardness_ev	3.2745
PM7_Global_Softness_ev	0.30539013589861047
PM7_Chemical_Potential_ev	-8.2375
PM7_Electronigativity_ev	8.2375
PM7_Back_Donation_Energy_ev	-0.818625
PM7_Electrophilicity_ev	10.36133856313941
OPENEYE_Name	9-methyl-2-(o-tolyl)-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILES	c1ccc2c(c1)c3c(n2C)C=[N+](CC3)c4ccccc4C
Canonical_SMILES	Cc1ccccc1[N]1=Cc2c(CC1)c1c(n2C)cccc1
InChI	1/C19H19N2/c1-14-7-3-5-9-17(14)21-12-11-16-15-8-4-6-10-18(15)20(2)19(16)13-21/h3-10,13H,11-12H2,1-2H3/q+1
InChI_3D	1S/C19H19N2/c1-14-7-3-5-9-17(14)21-12-11-16-15-8-4-6-10-18(15)20(2)19(16)13-21/h3-10,13H,11-12H2,1-2H3
AuxInfo	1/0/N:18,19,2,1,4,3,6,5,8,7,16,17,15,11,9,10,13,12,14,20,21/CRV:21+1/rA:40nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;s9;d6;d7s9;d8s11;d10;s14;s10;s16;s11;;s12s14s19;s13d15s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;8.2971,1.749,0;-.3143,.9606,0;7.9923,.7966,0;.9816,-.2059,0;7.629,2.4931,0;.3605,1.7075,0;7.0094,.586,0;1.6513,.5386,0;2.6563,.5419,0;6.6461,2.2826,0;1.3429,1.4971,0;6.3313,1.328,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;5.978,3.0267,0;2.1544,3.0893,0;2.1552,2.0893,0;4.6201,.9615,0;-.3337,-.3724,0;8.786,1.8537,0;-.8034,1.0645,0;8.328,.426,0;1.1369,-.6812,0;7.7834,2.9686,0;.2068,2.1833,0;6.857,.1098,0;4.1029,2.1801,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;6.35,3.3607,0;5.6059,2.6926,0;5.6439,3.3987,0;1.6544,3.0889,0;2.6544,3.0897,0;2.1539,3.5893,0;
Duplicates	CHEMBL5194356_m1;CHEMBL5222253
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194356_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194356_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194356_m1.sdf