CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197747_m2 (2540642)

Formula C₂₀H₂₁N₂

MW 289.4

InChIKey CDVYSAFPAGDACD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

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 4.19

logP 4.0731

PSA 17.29

MR 98.87

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.16819

PM7_Total_Energy_ev -3105.42089

PM7_Electronic_Energy_ev -24544.45986

PM7_Dipole_Debye 4.17234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.343

PM7_LUMO_Energy_ev -4.907

PM7_COSMO_Area_square_ang 325.63

PM7_COSMO_Volue_cubic_ang 369.12

PM7_Electron_Affinity_ev 4.907

PM7_Ionization_Energy_ev 11.343

PM7_Energy_Gap_ev 6.436

PM7_Global_Hardness_ev 3.218

PM7_Global_Softness_ev 0.3107520198881293

PM7_Chemical_Potential_ev -8.125

PM7_Electronigativity_ev 8.125

PM7_Back_Donation_Energy_ev -0.8045

PM7_Electrophilicity_ev 10.257244406463641

OPENEYE_Name 6,9-dimethyl-2-(o-tolyl)-3,4-dihydropyrido[3,4-b]indol-2-ium

SMILES c1ccc(c(c1)C)[N+]2=Cc3c(c4cc(ccc4n3C)C)CC2

Canonical_SMILES Cc1ccc2c(c1)c1CC[N](=Cc1n2C)c1ccccc1C

InChI 1/C20H21N2/c1-14-8-9-19-17(12-14)16-10-11-22(13-20(16)21(19)3)18-7-5-4-6-15(18)2/h4-9,12-13H,10-11H2,1-3H3/q+1

InChI_3D 1S/C20H21N2/c1-14-8-9-19-17(12-14)16-10-11-22(13-20(16)21(19)3)18-7-5-4-6-15(18)2/h4-9,12-13H,10-11H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,3,6,4,5,16,17,7,15,10,11,9,8,13,12,14,21,22/CRV:22+1/rA:43nCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s8;s4d7;d3;s5d8;d6s11;d9;s14;s9;s16;s10;s11;;s12s14s20;s13d15s17;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:8.2971,1.749,0;7.9923,.7966,0;7.629,2.4931,0;-.3143,.9606,0;.3605,1.7075,0;7.0094,.586,0;.9816,-.2059,0;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;-.6674,-.7447,0;5.978,3.0267,0;2.1544,3.0893,0;2.1552,2.0893,0;4.6201,.9615,0;8.786,1.8537,0;8.328,.426,0;7.7834,2.9686,0;-.8034,1.0645,0;.2068,2.1833,0;6.857,.1098,0;1.1369,-.6812,0;4.1029,2.1801,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;-.295,-1.0784,0;-1.0011,-1.1171,0;-1.0397,-.411,0;5.6059,2.6926,0;6.35,3.3607,0;5.6439,3.3987,0;1.6544,3.0889,0;2.6544,3.0897,0;2.1539,3.5893,0;

Duplicates CHEMBL5197747_m2;CHEMBL5222380

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197747_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197747_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197747_m2.sdf

Formula	C₂₀H₂₁N₂
MW	289.4
InChIKey	CDVYSAFPAGDACD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
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	4.19
logP	4.0731
PSA	17.29
MR	98.87
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.16819
PM7_Total_Energy_ev	-3105.42089
PM7_Electronic_Energy_ev	-24544.45986
PM7_Dipole_Debye	4.17234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.343
PM7_LUMO_Energy_ev	-4.907
PM7_COSMO_Area_square_ang	325.63
PM7_COSMO_Volue_cubic_ang	369.12
PM7_Electron_Affinity_ev	4.907
PM7_Ionization_Energy_ev	11.343
PM7_Energy_Gap_ev	6.436
PM7_Global_Hardness_ev	3.218
PM7_Global_Softness_ev	0.3107520198881293
PM7_Chemical_Potential_ev	-8.125
PM7_Electronigativity_ev	8.125
PM7_Back_Donation_Energy_ev	-0.8045
PM7_Electrophilicity_ev	10.257244406463641
OPENEYE_Name	6,9-dimethyl-2-(o-tolyl)-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILES	c1ccc(c(c1)C)[N+]2=Cc3c(c4cc(ccc4n3C)C)CC2
Canonical_SMILES	Cc1ccc2c(c1)c1CC[N](=Cc1n2C)c1ccccc1C
InChI	1/C20H21N2/c1-14-8-9-19-17(12-14)16-10-11-22(13-20(16)21(19)3)18-7-5-4-6-15(18)2/h4-9,12-13H,10-11H2,1-3H3/q+1
InChI_3D	1S/C20H21N2/c1-14-8-9-19-17(12-14)16-10-11-22(13-20(16)21(19)3)18-7-5-4-6-15(18)2/h4-9,12-13H,10-11H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,3,6,4,5,16,17,7,15,10,11,9,8,13,12,14,21,22/CRV:22+1/rA:43nCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s8;s4d7;d3;s5d8;d6s11;d9;s14;s9;s16;s10;s11;;s12s14s20;s13d15s17;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:8.2971,1.749,0;7.9923,.7966,0;7.629,2.4931,0;-.3143,.9606,0;.3605,1.7075,0;7.0094,.586,0;.9816,-.2059,0;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;-.6674,-.7447,0;5.978,3.0267,0;2.1544,3.0893,0;2.1552,2.0893,0;4.6201,.9615,0;8.786,1.8537,0;8.328,.426,0;7.7834,2.9686,0;-.8034,1.0645,0;.2068,2.1833,0;6.857,.1098,0;1.1369,-.6812,0;4.1029,2.1801,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;-.295,-1.0784,0;-1.0011,-1.1171,0;-1.0397,-.411,0;5.6059,2.6926,0;6.35,3.3607,0;5.6439,3.3987,0;1.6544,3.0889,0;2.6544,3.0897,0;2.1539,3.5893,0;
Duplicates	CHEMBL5197747_m2;CHEMBL5222380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197747_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197747_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197747_m2.sdf