CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109101_p0 (9750)

Formula C₂₀H₂₁N₃

MW 303.41

InChIKey LPLZFZAIOWVRTJ-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 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.7138

PSA 42.15

MR 99.7274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.06648

PM7_Total_Energy_ev -3296.239

PM7_Electronic_Energy_ev -23526.10687

PM7_Dipole_Debye 3.64851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 364.09

PM7_COSMO_Volue_cubic_ang 386.08

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.2668256618173146

OPENEYE_Name 6-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]pyridin-3-amine

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc(cn3)N

Canonical_SMILES Nc1ccc(nc1)C#CCCN1CCC(=CC1)c1ccccc1

InChI 1/C20H21N3/c21-19-9-10-20(22-16-19)8-4-5-13-23-14-11-18(12-15-23)17-6-2-1-3-7-17/h1-3,6-7,9-11,16H,5,12-15,21H2

InChI_3D 1S/C20H21N3/c21-19-9-10-20(22-16-19)8-4-5-13-23-14-11-18(12-15-23)17-6-2-1-3-7-17/h1-3,6-7,9-11,16H,5,12-15,21H2

AuxInfo 1/0/N:3,4,5,2,19,7,8,1,9,6,14,17,20,16,18,10,12,15,13,11,23,21,22/E:(2,3)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6;d7s8;s9d10;;s12d14;s14;s15;s17;s2;s19;s10d11;s16s18s20;s13;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:-1.735,2.0001,0;-2.6025,2.4976,0;-9.5605,6.4875,0;-8.6974,6.9925,0;-9.5605,5.4874,0;-.8675,.4975,0;-7.8254,6.4925,0;-8.6885,4.9874,0;;.8675,1.5027,0;-.8675,1.5027,0;-7.8165,5.4874,0;.8675,.4975,0;-6.0859,5.495,0;-6.949,4.99,0;-5.2139,4.995,0;-6.949,3.9899,0;-6.0769,3.4899,0;-3.47,2.995,0;-4.3375,3.4925,0;0,2.0104,0;-5.205,3.9899,0;1.7328,-.0038,0;-9.9943,6.7362,0;-8.6996,7.4925,0;-9.9931,5.2368,0;-1.3001,.2469,0;-7.3939,6.7451,0;-8.6885,4.4874,0;0,-.5,0;1.3012,1.7514,0;-6.0881,5.995,0;-5.0452,5.4657,0;-4.7209,4.9116,0;-7.119,3.5198,0;-7.4414,4.0763,0;-5.7559,3.1066,0;-6.398,3.1066,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates CHEMBL109101_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p0.sdf

Formula	C₂₀H₂₁N₃
MW	303.41
InChIKey	LPLZFZAIOWVRTJ-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	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.7138
PSA	42.15
MR	99.7274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.06648
PM7_Total_Energy_ev	-3296.239
PM7_Electronic_Energy_ev	-23526.10687
PM7_Dipole_Debye	3.64851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	364.09
PM7_COSMO_Volue_cubic_ang	386.08
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.2668256618173146
OPENEYE_Name	6-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]pyridin-3-amine
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc(cn3)N
Canonical_SMILES	Nc1ccc(nc1)C#CCCN1CCC(=CC1)c1ccccc1
InChI	1/C20H21N3/c21-19-9-10-20(22-16-19)8-4-5-13-23-14-11-18(12-15-23)17-6-2-1-3-7-17/h1-3,6-7,9-11,16H,5,12-15,21H2
InChI_3D	1S/C20H21N3/c21-19-9-10-20(22-16-19)8-4-5-13-23-14-11-18(12-15-23)17-6-2-1-3-7-17/h1-3,6-7,9-11,16H,5,12-15,21H2
AuxInfo	1/0/N:3,4,5,2,19,7,8,1,9,6,14,17,20,16,18,10,12,15,13,11,23,21,22/E:(2,3)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6;d7s8;s9d10;;s12d14;s14;s15;s17;s2;s19;s10d11;s16s18s20;s13;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:-1.735,2.0001,0;-2.6025,2.4976,0;-9.5605,6.4875,0;-8.6974,6.9925,0;-9.5605,5.4874,0;-.8675,.4975,0;-7.8254,6.4925,0;-8.6885,4.9874,0;;.8675,1.5027,0;-.8675,1.5027,0;-7.8165,5.4874,0;.8675,.4975,0;-6.0859,5.495,0;-6.949,4.99,0;-5.2139,4.995,0;-6.949,3.9899,0;-6.0769,3.4899,0;-3.47,2.995,0;-4.3375,3.4925,0;0,2.0104,0;-5.205,3.9899,0;1.7328,-.0038,0;-9.9943,6.7362,0;-8.6996,7.4925,0;-9.9931,5.2368,0;-1.3001,.2469,0;-7.3939,6.7451,0;-8.6885,4.4874,0;0,-.5,0;1.3012,1.7514,0;-6.0881,5.995,0;-5.0452,5.4657,0;-4.7209,4.9116,0;-7.119,3.5198,0;-7.4414,4.0763,0;-5.7559,3.1066,0;-6.398,3.1066,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	CHEMBL109101_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p0.sdf