CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103666 (3771)

Formula C₁₇H₁₆N₂

MW 248.33

InChIKey FNOOJFVSODXSTH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 4.15

logP 4.4809

PSA 24.92

MR 80.3427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.09128

PM7_Total_Energy_ev -2675.78261

PM7_Electronic_Energy_ev -18847.94185

PM7_Dipole_Debye 1.99257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 287.67

PM7_COSMO_Volue_cubic_ang 315.82

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 2.660257776761208

OPENEYE_Name ~{N}-[(1~{S})-1-phenylethyl]isoquinolin-1-amine

SMILES c1ccc(cc1)C(C)Nc2c3ccccc3ccn2

Canonical_SMILES C[C@@H](c1ccccc1)Nc1nccc2c1cccc2

InChI 1/C17H16N2/c1-13(14-7-3-2-4-8-14)19-17-16-10-6-5-9-15(16)11-12-18-17/h2-13H,1H3,(H,18,19)/f/h19H

InChI_3D 1S/C17H16N2/c1-13(14-7-3-2-4-8-14)19-17-16-10-6-5-9-15(16)11-12-18-17/h2-13H,1H3,(H,18,19)/t13-/m0/s1

AuxInfo 1/1/N:16,1,4,5,2,3,8,9,6,7,10,11,17,14,12,13,15,18,19/E:(3,4)(7,8)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;d6s10;d7s12;d8s9;s13;;s14s16;s11d15;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s19;/rC:1.6144,7.022,0;;0,1.0089,0;1.1093,6.1589,0;2.6144,7.022,0;.8707,-.4993,0;.8707,1.5185,0;1.6094,5.2869,0;3.1145,6.15,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6145,5.2781,0;2.6125,1.5125,0;3.9826,2.8925,0;3.4851,3.76,0;3.4848,1.0014,0;2.6176,3.2625,0;1.3656,7.4558,0;-.4326,-.2506,0;-.4338,1.2576,0;.6093,6.1611,0;2.865,7.4547,0;.8712,-.9993,0;.8707,2.0185,0;1.3569,4.8554,0;3.6145,6.1501,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.5488,2.6438,0;4.4163,3.1412,0;4.2313,2.4587,0;3.9188,4.0087,0;2.1853,3.5138,0;

Duplicates CHEMBL103666

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103666.sdf

Formula	C₁₇H₁₆N₂
MW	248.33
InChIKey	FNOOJFVSODXSTH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	4.15
logP	4.4809
PSA	24.92
MR	80.3427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.09128
PM7_Total_Energy_ev	-2675.78261
PM7_Electronic_Energy_ev	-18847.94185
PM7_Dipole_Debye	1.99257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	287.67
PM7_COSMO_Volue_cubic_ang	315.82
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	2.660257776761208
OPENEYE_Name	~{N}-[(1~{S})-1-phenylethyl]isoquinolin-1-amine
SMILES	c1ccc(cc1)C(C)Nc2c3ccccc3ccn2
Canonical_SMILES	C[C@@H](c1ccccc1)Nc1nccc2c1cccc2
InChI	1/C17H16N2/c1-13(14-7-3-2-4-8-14)19-17-16-10-6-5-9-15(16)11-12-18-17/h2-13H,1H3,(H,18,19)/f/h19H
InChI_3D	1S/C17H16N2/c1-13(14-7-3-2-4-8-14)19-17-16-10-6-5-9-15(16)11-12-18-17/h2-13H,1H3,(H,18,19)/t13-/m0/s1
AuxInfo	1/1/N:16,1,4,5,2,3,8,9,6,7,10,11,17,14,12,13,15,18,19/E:(3,4)(7,8)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;d6s10;d7s12;d8s9;s13;;s14s16;s11d15;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s19;/rC:1.6144,7.022,0;;0,1.0089,0;1.1093,6.1589,0;2.6144,7.022,0;.8707,-.4993,0;.8707,1.5185,0;1.6094,5.2869,0;3.1145,6.15,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6145,5.2781,0;2.6125,1.5125,0;3.9826,2.8925,0;3.4851,3.76,0;3.4848,1.0014,0;2.6176,3.2625,0;1.3656,7.4558,0;-.4326,-.2506,0;-.4338,1.2576,0;.6093,6.1611,0;2.865,7.4547,0;.8712,-.9993,0;.8707,2.0185,0;1.3569,4.8554,0;3.6145,6.1501,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.5488,2.6438,0;4.4163,3.1412,0;4.2313,2.4587,0;3.9188,4.0087,0;2.1853,3.5138,0;
Duplicates	CHEMBL103666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103666.sdf