CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110489_p0 (11331)

Formula C₂₀H₂₀N₂

MW 288.39

InChIKey VPUYNZMAEQVXFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.5504

PSA 16.13

MR 95.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.13561

PM7_Total_Energy_ev -3096.52072

PM7_Electronic_Energy_ev -21826.28417

PM7_Dipole_Debye 3.25403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 349.78

PM7_COSMO_Volue_cubic_ang 371.36

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.6672879215168606

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

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccncc3

Canonical_SMILES c1ccc(cc1)C1=CCN(CC1)CCC#Cc1ccncc1

InChI 1/C20H20N2/c1-2-7-19(8-3-1)20-11-16-22(17-12-20)15-5-4-6-18-9-13-21-14-10-18/h1-3,7-11,13-14H,5,12,15-17H2

InChI_3D 1S/C20H20N2/c1-2-7-19(8-3-1)20-11-16-22(17-12-20)15-5-4-6-18-9-13-21-14-10-18/h1-3,7-11,13-14H,5,12,15-17H2

AuxInfo 1/0/N:3,4,5,2,19,1,6,7,8,9,14,17,10,11,20,16,18,12,13,15,21,22/E:(2,3)(7,8)(9,10)(13,14)/rA:42cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1s8d9;d6s7;;s13d14;s14;s15;s17;s2;s19;s10d11;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:0,-1,0;0,-2,0;0,-10.0208,0;-.8675,-9.5233,0;.8675,-9.5233,0;-.8675,-8.5181,0;.8675,-8.5181,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-8.0104,0;-.8675,-6.5129,0;0,-7.0104,0;-.8675,-5.5077,0;.8675,-6.5129,0;.8675,-5.5077,0;0,-3,0;0,-4,0;0,2.0104,0;0,-5,0;0,-10.5208,0;-1.3002,-9.7739,0;1.3001,-9.7739,0;-1.3012,-8.2694,0;1.3012,-8.2694,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-6.7635,0;-1.3597,-5.5955,0;-1.0404,-5.0385,0;1.36,-6.4266,0;1.0376,-6.9831,0;1.0404,-5.0385,0;1.3597,-5.5955,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;

Duplicates CHEMBL110489_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p0.sdf

Formula	C₂₀H₂₀N₂
MW	288.39
InChIKey	VPUYNZMAEQVXFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.5504
PSA	16.13
MR	95.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.13561
PM7_Total_Energy_ev	-3096.52072
PM7_Electronic_Energy_ev	-21826.28417
PM7_Dipole_Debye	3.25403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	349.78
PM7_COSMO_Volue_cubic_ang	371.36
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.6672879215168606
OPENEYE_Name	4-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]pyridine
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccncc3
Canonical_SMILES	c1ccc(cc1)C1=CCN(CC1)CCC#Cc1ccncc1
InChI	1/C20H20N2/c1-2-7-19(8-3-1)20-11-16-22(17-12-20)15-5-4-6-18-9-13-21-14-10-18/h1-3,7-11,13-14H,5,12,15-17H2
InChI_3D	1S/C20H20N2/c1-2-7-19(8-3-1)20-11-16-22(17-12-20)15-5-4-6-18-9-13-21-14-10-18/h1-3,7-11,13-14H,5,12,15-17H2
AuxInfo	1/0/N:3,4,5,2,19,1,6,7,8,9,14,17,10,11,20,16,18,12,13,15,21,22/E:(2,3)(7,8)(9,10)(13,14)/rA:42cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1s8d9;d6s7;;s13d14;s14;s15;s17;s2;s19;s10d11;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:0,-1,0;0,-2,0;0,-10.0208,0;-.8675,-9.5233,0;.8675,-9.5233,0;-.8675,-8.5181,0;.8675,-8.5181,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-8.0104,0;-.8675,-6.5129,0;0,-7.0104,0;-.8675,-5.5077,0;.8675,-6.5129,0;.8675,-5.5077,0;0,-3,0;0,-4,0;0,2.0104,0;0,-5,0;0,-10.5208,0;-1.3002,-9.7739,0;1.3001,-9.7739,0;-1.3012,-8.2694,0;1.3012,-8.2694,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-6.7635,0;-1.3597,-5.5955,0;-1.0404,-5.0385,0;1.36,-6.4266,0;1.0376,-6.9831,0;1.0404,-5.0385,0;1.3597,-5.5955,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;
Duplicates	CHEMBL110489_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p0.sdf