CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108790_p7 (9420)

Formula C₂₄H₂₃N₂

MW 339.46

InChIKey VNMWEXMNOPGWQX-PCPDVVRENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.05

logP 4.9178

PSA 17.33

MR 113.792

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.83654

PM7_Total_Energy_ev -3621.85699

PM7_Electronic_Energy_ev -27558.24226

PM7_Dipole_Debye 10.36469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.06

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 398.34

PM7_COSMO_Volue_cubic_ang 433.64

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 11.06

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -7.404

PM7_Electronigativity_ev 7.404

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 7.497157549234136

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

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3

Canonical_SMILES c1ccc(cc1)C1=CC[N@@H+](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/p+1/fC24H23N2/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:4.3437,-.5122,0;5.2069,-1.017,0;10.1253,-7.6411,0;;9.1413,-7.4628,0;10.7761,-6.8818,0;0,1.0089,0;.8707,-.4993,0;8.8047,-6.5157,0;10.4395,-5.9346,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;9.4521,-5.7468,0;1.7414,1.0089,0;8.1332,-4.6263,0;9.1172,-4.8045,0;7.7965,-3.6791,0;9.768,-4.0452,0;9.4314,-3.0981,0;6.0701,-1.5219,0;6.9333,-2.0267,0;2.6125,1.5125,0;8.4439,-2.9102,0;10.2928,-8.1122,0;-.4326,-.2506,0;8.8176,-7.8439,0;11.2677,-6.9731,0;-.4338,1.2576,0;.8712,-.9993,0;8.3127,-6.4266,0;10.7649,-5.555,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.8094,-5.0073,0;7.3621,-3.9267,0;7.4765,-3.2949,0;10.2031,-3.7989,0;10.0857,-4.4313,0;9.4371,-2.5981,0;9.9246,-3.016,0;6.3225,-1.0903,0;5.8177,-1.9535,0;7.1857,-1.5951,0;6.6809,-2.4583,0;8.6194,-2.442,0;

Duplicates CHEMBL108790_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p7.sdf

Formula	C₂₄H₂₃N₂
MW	339.46
InChIKey	VNMWEXMNOPGWQX-PCPDVVRENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.05
logP	4.9178
PSA	17.33
MR	113.792
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.83654
PM7_Total_Energy_ev	-3621.85699
PM7_Electronic_Energy_ev	-27558.24226
PM7_Dipole_Debye	10.36469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.06
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	398.34
PM7_COSMO_Volue_cubic_ang	433.64
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	11.06
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-7.404
PM7_Electronigativity_ev	7.404
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	7.497157549234136
OPENEYE_Name	3-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]quinoline
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3
Canonical_SMILES	c1ccc(cc1)C1=CC[N@@H+](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/p+1/fC24H23N2/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:4.3437,-.5122,0;5.2069,-1.017,0;10.1253,-7.6411,0;;9.1413,-7.4628,0;10.7761,-6.8818,0;0,1.0089,0;.8707,-.4993,0;8.8047,-6.5157,0;10.4395,-5.9346,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;9.4521,-5.7468,0;1.7414,1.0089,0;8.1332,-4.6263,0;9.1172,-4.8045,0;7.7965,-3.6791,0;9.768,-4.0452,0;9.4314,-3.0981,0;6.0701,-1.5219,0;6.9333,-2.0267,0;2.6125,1.5125,0;8.4439,-2.9102,0;10.2928,-8.1122,0;-.4326,-.2506,0;8.8176,-7.8439,0;11.2677,-6.9731,0;-.4338,1.2576,0;.8712,-.9993,0;8.3127,-6.4266,0;10.7649,-5.555,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.8094,-5.0073,0;7.3621,-3.9267,0;7.4765,-3.2949,0;10.2031,-3.7989,0;10.0857,-4.4313,0;9.4371,-2.5981,0;9.9246,-3.016,0;6.3225,-1.0903,0;5.8177,-1.9535,0;7.1857,-1.5951,0;6.6809,-2.4583,0;8.6194,-2.442,0;
Duplicates	CHEMBL108790_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108790_p7.sdf