CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109199_p7 (9864)

Formula C₂₃H₂₃N₂

MW 327.45

InChIKey OAJVHYXJWDAZTN-FSNNDVNUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 4.8509

PSA 20.23

MR 110.347

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.04217

PM7_Total_Energy_ev -3499.28532

PM7_Electronic_Energy_ev -26371.33188

PM7_Dipole_Debye 5.73193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.528

PM7_LUMO_Energy_ev -3.622

PM7_COSMO_Area_square_ang 388.19

PM7_COSMO_Volue_cubic_ang 418.84

PM7_Electron_Affinity_ev 3.622

PM7_Ionization_Energy_ev 10.528

PM7_Energy_Gap_ev 6.906

PM7_Global_Hardness_ev 3.453

PM7_Global_Softness_ev 0.2896032435563278

PM7_Chemical_Potential_ev -7.075

PM7_Electronigativity_ev 7.075

PM7_Back_Donation_Energy_ev -0.86325

PM7_Electrophilicity_ev 7.248135679119606

OPENEYE_Name 5-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]-1~{H}-indole

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc4c(c3)cc[nH]4

Canonical_SMILES c1ccc(cc1)C1=CC[N@@H+](CC1)CCC#Cc1ccc2c(c1)cc[nH]2

InChI 1/C23H22N2/c1-2-7-20(8-3-1)21-12-16-25(17-13-21)15-5-4-6-19-9-10-23-22(18-19)11-14-24-23/h1-3,7-12,14,18,24H,5,13,15-17H2/p+1/fC23H23N2/h25H/q+1

InChI_3D 1S/C23H22N2/c1-2-7-20(8-3-1)21-12-16-25(17-13-21)15-5-4-6-19-9-10-23-22(18-19)11-14-24-23/h1-3,7-12,14,18,24H,5,13,15-17H2/p+1

AuxInfo 1/1/N:3,4,5,2,22,1,7,8,6,9,10,17,20,12,23,19,21,11,13,15,18,14,16,24,25/E:(2,3)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;;d10;s1s6d11;s10s11;d7s8;s9d14;;s15d17;s17;s18;s20;s2;s22;s12s16;s19s21s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:-.8653,-.5013,0;-1.7306,-1.0025,0;-9.9196,-2.0078,0;-9.2786,-1.2402,0;-9.5807,-2.9487,0;0,1.0058,0;-8.2887,-1.4152,0;-8.5909,-3.1237,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;-7.9399,-2.3579,0;1.736,1.0058,0;-6.3142,-1.7645,0;-6.9552,-2.5321,0;-5.3243,-1.9395,0;-6.6163,-3.4729,0;-5.6265,-3.648,0;-2.5959,-1.5038,0;-3.4612,-2.005,0;2.6938,1.3169,0;-4.9755,-2.8822,0;-10.4119,-1.9207,0;-9.45,-.7705,0;-9.9029,-3.331,0;-.4337,1.2545,0;-7.9683,-1.0314,0;-8.4215,-3.5942,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-6.4856,-1.2948,0;-5.3251,-1.4395,0;-4.8322,-1.851,0;-6.6171,-3.9729,0;-7.109,-3.5586,0;-5.1946,-3.8999,0;-5.7987,-4.1174,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;2.8483,1.7924,0;-4.655,-3.266,0;

Duplicates CHEMBL109199_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p7.sdf

Formula	C₂₃H₂₃N₂
MW	327.45
InChIKey	OAJVHYXJWDAZTN-FSNNDVNUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	4.8509
PSA	20.23
MR	110.347
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.04217
PM7_Total_Energy_ev	-3499.28532
PM7_Electronic_Energy_ev	-26371.33188
PM7_Dipole_Debye	5.73193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.528
PM7_LUMO_Energy_ev	-3.622
PM7_COSMO_Area_square_ang	388.19
PM7_COSMO_Volue_cubic_ang	418.84
PM7_Electron_Affinity_ev	3.622
PM7_Ionization_Energy_ev	10.528
PM7_Energy_Gap_ev	6.906
PM7_Global_Hardness_ev	3.453
PM7_Global_Softness_ev	0.2896032435563278
PM7_Chemical_Potential_ev	-7.075
PM7_Electronigativity_ev	7.075
PM7_Back_Donation_Energy_ev	-0.86325
PM7_Electrophilicity_ev	7.248135679119606
OPENEYE_Name	5-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]-1~{H}-indole
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc4c(c3)cc[nH]4
Canonical_SMILES	c1ccc(cc1)C1=CC[N@@H+](CC1)CCC#Cc1ccc2c(c1)cc[nH]2
InChI	1/C23H22N2/c1-2-7-20(8-3-1)21-12-16-25(17-13-21)15-5-4-6-19-9-10-23-22(18-19)11-14-24-23/h1-3,7-12,14,18,24H,5,13,15-17H2/p+1/fC23H23N2/h25H/q+1
InChI_3D	1S/C23H22N2/c1-2-7-20(8-3-1)21-12-16-25(17-13-21)15-5-4-6-19-9-10-23-22(18-19)11-14-24-23/h1-3,7-12,14,18,24H,5,13,15-17H2/p+1
AuxInfo	1/1/N:3,4,5,2,22,1,7,8,6,9,10,17,20,12,23,19,21,11,13,15,18,14,16,24,25/E:(2,3)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;;d10;s1s6d11;s10s11;d7s8;s9d14;;s15d17;s17;s18;s20;s2;s22;s12s16;s19s21s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:-.8653,-.5013,0;-1.7306,-1.0025,0;-9.9196,-2.0078,0;-9.2786,-1.2402,0;-9.5807,-2.9487,0;0,1.0058,0;-8.2887,-1.4152,0;-8.5909,-3.1237,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;-7.9399,-2.3579,0;1.736,1.0058,0;-6.3142,-1.7645,0;-6.9552,-2.5321,0;-5.3243,-1.9395,0;-6.6163,-3.4729,0;-5.6265,-3.648,0;-2.5959,-1.5038,0;-3.4612,-2.005,0;2.6938,1.3169,0;-4.9755,-2.8822,0;-10.4119,-1.9207,0;-9.45,-.7705,0;-9.9029,-3.331,0;-.4337,1.2545,0;-7.9683,-1.0314,0;-8.4215,-3.5942,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-6.4856,-1.2948,0;-5.3251,-1.4395,0;-4.8322,-1.851,0;-6.6171,-3.9729,0;-7.109,-3.5586,0;-5.1946,-3.8999,0;-5.7987,-4.1174,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;2.8483,1.7924,0;-4.655,-3.266,0;
Duplicates	CHEMBL109199_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p7.sdf