CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109269 (9952)

Formula C₁₅H₁₆N₂O

MW 240.3

InChIKey IPKUPGYEVPMEEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.5264

PSA 27.05

MR 74.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.80766

PM7_Total_Energy_ev -2725.44627

PM7_Electronic_Energy_ev -18919.85953

PM7_Dipole_Debye 4.67414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 268.81

PM7_COSMO_Volue_cubic_ang 296.36

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.3914020202020203

OPENEYE_Name 9-ethyl-7-methoxy-1-methyl-pyrido[3,4-b]indole

SMILES c1cc(cc2c1c3ccnc(c3n2CC)C)OC

Canonical_SMILES COc1ccc2c(c1)n(CC)c1c2ccnc1C

InChI 1/C15H16N2O/c1-4-17-14-9-11(18-3)5-6-12(14)13-7-8-16-10(2)15(13)17/h5-9H,4H2,1-3H3

InChI_3D 1S/C15H16N2O/c1-4-17-14-9-11(18-3)5-6-12(14)13-7-8-16-10(2)15(13)17/h5-9H,4H2,1-3H3

AuxInfo 1/0/N:13,12,14,15,2,1,3,5,4,11,10,6,7,8,9,16,17,18/rA:34nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;s4d6;d7;s2d4;s9;s11;;;s13;s5d11;s8s9s15;s10s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;4.2571,2.6558,0;2.1535,4.0893,0;-1.6017,2.1193,0;2.1544,3.0893,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;1.6535,4.0889,0;2.6535,4.0897,0;2.1531,4.5893,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;2.6544,3.0897,0;1.6544,3.0889,0;

Duplicates CHEMBL109269

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109269.sdf

Formula	C₁₅H₁₆N₂O
MW	240.3
InChIKey	IPKUPGYEVPMEEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.5264
PSA	27.05
MR	74.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.80766
PM7_Total_Energy_ev	-2725.44627
PM7_Electronic_Energy_ev	-18919.85953
PM7_Dipole_Debye	4.67414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	268.81
PM7_COSMO_Volue_cubic_ang	296.36
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.3914020202020203
OPENEYE_Name	9-ethyl-7-methoxy-1-methyl-pyrido[3,4-b]indole
SMILES	c1cc(cc2c1c3ccnc(c3n2CC)C)OC
Canonical_SMILES	COc1ccc2c(c1)n(CC)c1c2ccnc1C
InChI	1/C15H16N2O/c1-4-17-14-9-11(18-3)5-6-12(14)13-7-8-16-10(2)15(13)17/h5-9H,4H2,1-3H3
InChI_3D	1S/C15H16N2O/c1-4-17-14-9-11(18-3)5-6-12(14)13-7-8-16-10(2)15(13)17/h5-9H,4H2,1-3H3
AuxInfo	1/0/N:13,12,14,15,2,1,3,5,4,11,10,6,7,8,9,16,17,18/rA:34nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;s4d6;d7;s2d4;s9;s11;;;s13;s5d11;s8s9s15;s10s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;4.2571,2.6558,0;2.1535,4.0893,0;-1.6017,2.1193,0;2.1544,3.0893,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;1.6535,4.0889,0;2.6535,4.0897,0;2.1531,4.5893,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;2.6544,3.0897,0;1.6544,3.0889,0;
Duplicates	CHEMBL109269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109269.sdf