CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108790_p0 (9419)

Formula C₂₄H₂₂N₂

MW 338.45

InChIKey VNMWEXMNOPGWQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

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 1

XLogP3 0

XLogP 5.05

logP 4.7036

PSA 16.13

MR 112.829

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.27391

PM7_Total_Energy_ev -3614.54606

PM7_Electronic_Energy_ev -27159.83244

PM7_Dipole_Debye 1.95604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 395.85

PM7_COSMO_Volue_cubic_ang 429.08

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.248602554934339

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

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3

Canonical_SMILES c1ccc(cc1)C1=CCN(CC1)CCC#Cc1cnc2c(c1)cccc2

InChI 1/C24H22N2/c1-2-9-21(10-3-1)22-13-16-26(17-14-22)15-7-6-8-20-18-23-11-4-5-12-24(23)25-19-20/h1-5,9-13,18-19H,7,14-17H2

InChI_3D 1S/C24H22N2/c1-2-9-21(10-3-1)22-13-16-26(17-14-22)15-7-6-8-20-18-23-11-4-5-12-24(23)25-19-20/h1-5,9-13,18-19H,7,14-17H2

AuxInfo 1/0/N:3,5,6,4,7,2,23,1,9,10,8,11,18,21,24,20,22,12,13,14,16,19,15,17,25,26/E:(2,3)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;;;s1d12s13;d8s12;d9s10;d11s15;;s16d18;s18;s19;s21;s2;s23;d13s17;s20s22s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.3437,-.5122,0;5.2069,-1.017,0;12.1305,-5.0663,0;;11.2631,-5.564,0;12.139,-4.0663,0;0,1.0089,0;.8707,-.4993,0;10.3954,-5.0565,0;11.2713,-3.5589,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;10.3951,-4.0514,0;1.7414,1.0089,0;8.6645,-4.0442,0;9.5319,-3.5465,0;7.7968,-3.5367,0;9.5404,-2.5465,0;8.6727,-2.039,0;6.0701,-1.5219,0;6.9333,-2.0267,0;2.6125,1.5125,0;7.7965,-2.5316,0;12.5621,-5.3188,0;-.4326,-.2506,0;11.261,-6.064,0;12.5738,-3.8194,0;-.4338,1.2576,0;.8712,-.9993,0;9.9617,-5.3054,0;11.2756,-3.0589,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;8.6624,-4.5442,0;7.6241,-4.0059,0;7.3046,-3.4491,0;9.7145,-2.0778,0;10.0322,-2.6371,0;8.355,-1.653,0;8.997,-1.6585,0;6.3225,-1.0903,0;5.8177,-1.9535,0;7.1857,-1.5951,0;6.6809,-2.4583,0;

Duplicates CHEMBL108790_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p0.sdf

Formula	C₂₄H₂₂N₂
MW	338.45
InChIKey	VNMWEXMNOPGWQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
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	1
XLogP3	0
XLogP	5.05
logP	4.7036
PSA	16.13
MR	112.829
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.27391
PM7_Total_Energy_ev	-3614.54606
PM7_Electronic_Energy_ev	-27159.83244
PM7_Dipole_Debye	1.95604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	395.85
PM7_COSMO_Volue_cubic_ang	429.08
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.248602554934339
OPENEYE_Name	3-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]quinoline
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3
Canonical_SMILES	c1ccc(cc1)C1=CCN(CC1)CCC#Cc1cnc2c(c1)cccc2
InChI	1/C24H22N2/c1-2-9-21(10-3-1)22-13-16-26(17-14-22)15-7-6-8-20-18-23-11-4-5-12-24(23)25-19-20/h1-5,9-13,18-19H,7,14-17H2
InChI_3D	1S/C24H22N2/c1-2-9-21(10-3-1)22-13-16-26(17-14-22)15-7-6-8-20-18-23-11-4-5-12-24(23)25-19-20/h1-5,9-13,18-19H,7,14-17H2
AuxInfo	1/0/N:3,5,6,4,7,2,23,1,9,10,8,11,18,21,24,20,22,12,13,14,16,19,15,17,25,26/E:(2,3)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;;;s1d12s13;d8s12;d9s10;d11s15;;s16d18;s18;s19;s21;s2;s23;d13s17;s20s22s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.3437,-.5122,0;5.2069,-1.017,0;12.1305,-5.0663,0;;11.2631,-5.564,0;12.139,-4.0663,0;0,1.0089,0;.8707,-.4993,0;10.3954,-5.0565,0;11.2713,-3.5589,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;10.3951,-4.0514,0;1.7414,1.0089,0;8.6645,-4.0442,0;9.5319,-3.5465,0;7.7968,-3.5367,0;9.5404,-2.5465,0;8.6727,-2.039,0;6.0701,-1.5219,0;6.9333,-2.0267,0;2.6125,1.5125,0;7.7965,-2.5316,0;12.5621,-5.3188,0;-.4326,-.2506,0;11.261,-6.064,0;12.5738,-3.8194,0;-.4338,1.2576,0;.8712,-.9993,0;9.9617,-5.3054,0;11.2756,-3.0589,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;8.6624,-4.5442,0;7.6241,-4.0059,0;7.3046,-3.4491,0;9.7145,-2.0778,0;10.0322,-2.6371,0;8.355,-1.653,0;8.997,-1.6585,0;6.3225,-1.0903,0;5.8177,-1.9535,0;7.1857,-1.5951,0;6.6809,-2.4583,0;
Duplicates	CHEMBL108790_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p0.sdf