CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101839 (1976)

Formula C₂₀H₂₁NO₂

MW 307.39

InChIKey KQONVZVQRXITKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.5846

PSA 30.49

MR 95.5317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.73156

PM7_Total_Energy_ev -3515.65052

PM7_Electronic_Energy_ev -26909.15888

PM7_Dipole_Debye 2.81598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.686

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 344.82

PM7_COSMO_Volue_cubic_ang 390.61

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 7.686

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -3.992

PM7_Electronigativity_ev 3.992

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 2.157020032485111

OPENEYE_Name ~{N}-[2-(2,5-dimethoxyphenyl)ethyl]naphthalen-1-amine

SMILES c1ccc2c(c1)cccc2NCCc3cc(ccc3OC)OC

Canonical_SMILES COc1ccc(cc1CCNc1cccc2c1cccc2)OC

InChI 1/C20H21NO2/c1-22-17-10-11-20(23-2)16(14-17)12-13-21-19-9-5-7-15-6-3-4-8-18(15)19/h3-11,14,21H,12-13H2,1-2H3

InChI_3D 1S/C20H21NO2/c1-22-17-10-11-20(23-2)16(14-17)12-13-21-19-9-5-7-15-6-3-4-8-18(15)19/h3-11,14,21H,12-13H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,6,5,7,8,9,19,20,10,11,13,15,12,14,16,21,22,23/rA:44nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d10;s9d13;;;s13;s19;s14s20;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9219,5.0343,0;6.9276,4.0291,0;5.1869,5.0245,0;1.7371,0,0;1.7358,1.0057,0;5.1926,4.0193,0;2.6012,1.5124,0;6.0516,5.5269,0;6.0629,3.5165,0;5.1772,7.022,0;6.9374,2.0214,0;4.3279,3.517,0;3.4632,3.0147,0;2.5985,2.5124,0;6.046,6.5269,0;6.0686,2.5165,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;7.3531,5.2873,0;7.3627,3.7828,0;4.7529,5.2727,0;4.9296,6.5876,0;5.4247,7.4564,0;4.7428,7.2696,0;7.1849,2.4558,0;6.6898,1.587,0;7.3718,1.7738,0;4.0767,3.9494,0;4.5791,3.0847,0;3.2121,3.4471,0;3.7144,2.5824,0;2.1648,2.7612,0;

Duplicates CHEMBL101839

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101839.sdf

Formula	C₂₀H₂₁NO₂
MW	307.39
InChIKey	KQONVZVQRXITKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.5846
PSA	30.49
MR	95.5317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.73156
PM7_Total_Energy_ev	-3515.65052
PM7_Electronic_Energy_ev	-26909.15888
PM7_Dipole_Debye	2.81598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.686
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	344.82
PM7_COSMO_Volue_cubic_ang	390.61
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	7.686
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-3.992
PM7_Electronigativity_ev	3.992
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	2.157020032485111
OPENEYE_Name	~{N}-[2-(2,5-dimethoxyphenyl)ethyl]naphthalen-1-amine
SMILES	c1ccc2c(c1)cccc2NCCc3cc(ccc3OC)OC
Canonical_SMILES	COc1ccc(cc1CCNc1cccc2c1cccc2)OC
InChI	1/C20H21NO2/c1-22-17-10-11-20(23-2)16(14-17)12-13-21-19-9-5-7-15-6-3-4-8-18(15)19/h3-11,14,21H,12-13H2,1-2H3
InChI_3D	1S/C20H21NO2/c1-22-17-10-11-20(23-2)16(14-17)12-13-21-19-9-5-7-15-6-3-4-8-18(15)19/h3-11,14,21H,12-13H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,6,5,7,8,9,19,20,10,11,13,15,12,14,16,21,22,23/rA:44nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d10;s9d13;;;s13;s19;s14s20;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9219,5.0343,0;6.9276,4.0291,0;5.1869,5.0245,0;1.7371,0,0;1.7358,1.0057,0;5.1926,4.0193,0;2.6012,1.5124,0;6.0516,5.5269,0;6.0629,3.5165,0;5.1772,7.022,0;6.9374,2.0214,0;4.3279,3.517,0;3.4632,3.0147,0;2.5985,2.5124,0;6.046,6.5269,0;6.0686,2.5165,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;7.3531,5.2873,0;7.3627,3.7828,0;4.7529,5.2727,0;4.9296,6.5876,0;5.4247,7.4564,0;4.7428,7.2696,0;7.1849,2.4558,0;6.6898,1.587,0;7.3718,1.7738,0;4.0767,3.9494,0;4.5791,3.0847,0;3.2121,3.4471,0;3.7144,2.5824,0;2.1648,2.7612,0;
Duplicates	CHEMBL101839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101839.sdf