CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198967 (2541923)

Formula C₁₆H₁₈N₂

MW 238.33

InChIKey YTWNOWLPEYGOME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.16

logP 4.3047

PSA 28.68

MR 77.7937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.7336

PM7_Total_Energy_ev -2580.55997

PM7_Electronic_Energy_ev -18154.62086

PM7_Dipole_Debye 2.82061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 285.7

PM7_COSMO_Volue_cubic_ang 309

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.634885988836737

OPENEYE_Name 1-isopentyl-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)CCC(C)C

Canonical_SMILES CC(CCc1nccc2c1[nH]c1c2cccc1)C

InChI 1/C16H18N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-6,9-11,18H,7-8H2,1-2H3

InChI_3D 1S/C16H18N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-6,9-11,18H,7-8H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,15,14,5,6,16,7,8,9,11,10,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;;s11;s14;s12s13s15;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;3.9225,4.8667,0;5.1822,5.5096,0;4.2571,2.6558,0;4.5654,3.607,0;4.8738,4.5583,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;3.7683,4.391,0;4.0767,5.3423,0;3.4469,5.0209,0;4.7065,5.6638,0;5.6578,5.3554,0;5.3364,5.9852,0;3.7814,2.8099,0;4.7327,2.5016,0;4.0898,3.7612,0;5.0411,3.4529,0;5.3494,4.4041,0;2.1548,2.5893,0;

Duplicates CHEMBL5198967

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198967.sdf

Formula	C₁₆H₁₈N₂
MW	238.33
InChIKey	YTWNOWLPEYGOME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.16
logP	4.3047
PSA	28.68
MR	77.7937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.7336
PM7_Total_Energy_ev	-2580.55997
PM7_Electronic_Energy_ev	-18154.62086
PM7_Dipole_Debye	2.82061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	285.7
PM7_COSMO_Volue_cubic_ang	309
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.634885988836737
OPENEYE_Name	1-isopentyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)CCC(C)C
Canonical_SMILES	CC(CCc1nccc2c1[nH]c1c2cccc1)C
InChI	1/C16H18N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-6,9-11,18H,7-8H2,1-2H3
InChI_3D	1S/C16H18N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-6,9-11,18H,7-8H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,15,14,5,6,16,7,8,9,11,10,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;;s11;s14;s12s13s15;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;3.9225,4.8667,0;5.1822,5.5096,0;4.2571,2.6558,0;4.5654,3.607,0;4.8738,4.5583,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;3.7683,4.391,0;4.0767,5.3423,0;3.4469,5.0209,0;4.7065,5.6638,0;5.6578,5.3554,0;5.3364,5.9852,0;3.7814,2.8099,0;4.7327,2.5016,0;4.0898,3.7612,0;5.0411,3.4529,0;5.3494,4.4041,0;2.1548,2.5893,0;
Duplicates	CHEMBL5198967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198967.sdf