CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189767_p0 (2531882)

Formula C₁₉H₂₈N₂

MW 284.44

InChIKey HNMALWBOPMYQNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.8244

PSA 19.03

MR 96.1907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.50698

PM7_Total_Energy_ev -3084.29977

PM7_Electronic_Energy_ev -23403.89294

PM7_Dipole_Debye 3.07919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.128

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 360.29

PM7_COSMO_Volue_cubic_ang 385.82

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 8.128

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.0325

PM7_Electronigativity_ev 4.0325

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 1.9852345562202418

OPENEYE_Name (2~{S})-2-octyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3c([nH]2)CN(CC3)CCCCCCCC

Canonical_SMILES CCCCCCCCN1CCc2c(C1)[nH]c1c2cccc1

InChI 1/C19H28N2/c1-2-3-4-5-6-9-13-21-14-12-17-16-10-7-8-11-18(16)20-19(17)15-21/h7-8,10-11,20H,2-6,9,12-15H2,1H3

InChI_3D 1S/C19H28N2/c1-2-3-4-5-6-9-13-21-14-12-17-16-10-7-8-11-18(16)20-19(17)15-21/h7-8,10-11,20H,2-6,9,12-15H2,1H3

AuxInfo 1/0/N:12,13,14,15,16,17,1,2,18,3,4,9,19,11,10,5,6,7,8,20,21/rA:49cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;;s12;s13;s14;s15;s16;s17;s18;s7s8;s10s11s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;12.4427,2.6369,0;11.4649,2.4275,0;10.4871,2.218,0;9.5092,2.0086,0;8.5314,1.7992,0;7.5536,1.5898,0;6.5757,1.3803,0;5.5979,1.1709,0;2.1552,2.0893,0;4.6201,.9615,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;12.338,3.1258,0;12.5474,2.148,0;12.9316,2.7416,0;11.5696,1.9385,0;11.3602,2.9164,0;10.5918,1.7291,0;10.3823,2.7069,0;9.6139,1.5197,0;9.4045,2.4975,0;8.6361,1.3103,0;8.4267,2.2881,0;7.6583,1.1009,0;7.4489,2.0787,0;6.6805,.8914,0;6.471,1.8693,0;5.7026,.682,0;5.4932,1.6598,0;2.1548,2.5893,0;

Duplicates CHEMBL5189767_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p0.sdf

Formula	C₁₉H₂₈N₂
MW	284.44
InChIKey	HNMALWBOPMYQNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.8244
PSA	19.03
MR	96.1907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.50698
PM7_Total_Energy_ev	-3084.29977
PM7_Electronic_Energy_ev	-23403.89294
PM7_Dipole_Debye	3.07919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.128
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	360.29
PM7_COSMO_Volue_cubic_ang	385.82
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	8.128
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.0325
PM7_Electronigativity_ev	4.0325
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	1.9852345562202418
OPENEYE_Name	(2~{S})-2-octyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CN(CC3)CCCCCCCC
Canonical_SMILES	CCCCCCCCN1CCc2c(C1)[nH]c1c2cccc1
InChI	1/C19H28N2/c1-2-3-4-5-6-9-13-21-14-12-17-16-10-7-8-11-18(16)20-19(17)15-21/h7-8,10-11,20H,2-6,9,12-15H2,1H3
InChI_3D	1S/C19H28N2/c1-2-3-4-5-6-9-13-21-14-12-17-16-10-7-8-11-18(16)20-19(17)15-21/h7-8,10-11,20H,2-6,9,12-15H2,1H3
AuxInfo	1/0/N:12,13,14,15,16,17,1,2,18,3,4,9,19,11,10,5,6,7,8,20,21/rA:49cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;;s12;s13;s14;s15;s16;s17;s18;s7s8;s10s11s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;12.4427,2.6369,0;11.4649,2.4275,0;10.4871,2.218,0;9.5092,2.0086,0;8.5314,1.7992,0;7.5536,1.5898,0;6.5757,1.3803,0;5.5979,1.1709,0;2.1552,2.0893,0;4.6201,.9615,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;12.338,3.1258,0;12.5474,2.148,0;12.9316,2.7416,0;11.5696,1.9385,0;11.3602,2.9164,0;10.5918,1.7291,0;10.3823,2.7069,0;9.6139,1.5197,0;9.4045,2.4975,0;8.6361,1.3103,0;8.4267,2.2881,0;7.6583,1.1009,0;7.4489,2.0787,0;6.6805,.8914,0;6.471,1.8693,0;5.7026,.682,0;5.4932,1.6598,0;2.1548,2.5893,0;
Duplicates	CHEMBL5189767_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p0.sdf