CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109199_p0 (9863)

Formula C₂₃H₂₂N₂

MW 326.44

InChIKey OAJVHYXJWDAZTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 4.6367

PSA 19.03

MR 109.385

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.34678

PM7_Total_Energy_ev -3491.85026

PM7_Electronic_Energy_ev -25970.61666

PM7_Dipole_Debye 3.20103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 386.19

PM7_COSMO_Volue_cubic_ang 414.15

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.317578075900411

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

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc4c(c3)cc[nH]4

Canonical_SMILES c1ccc(cc1)C1=CCN(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

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

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,-.5013,0;-1.7306,-1.0025,0;-8.671,-5.0229,0;-8.6754,-4.0229,0;-7.8057,-5.5242,0;0,1.0058,0;-7.8056,-3.5191,0;-6.9359,-5.0204,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;-6.9314,-4.0152,0;1.736,1.0058,0;-6.0705,-2.514,0;-6.0661,-3.514,0;-5.2007,-2.0101,0;-5.2008,-4.0152,0;-4.331,-3.5114,0;-2.5959,-1.5038,0;-3.4612,-2.005,0;2.6938,1.3169,0;-4.3265,-2.5063,0;-9.1037,-5.2736,0;-9.1091,-3.7742,0;-7.8057,-6.0242,0;-.4337,1.2545,0;-7.8078,-3.0191,0;-6.5033,-5.271,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-6.5042,-2.2652,0;-5.5234,-1.6282,0;-4.8813,-1.6253,0;-4.8792,-4.3981,0;-5.5224,-4.3981,0;-3.8384,-3.4258,0;-4.1602,-3.9813,0;-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;

Duplicates CHEMBL109199_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p0.sdf

Formula	C₂₃H₂₂N₂
MW	326.44
InChIKey	OAJVHYXJWDAZTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	4.6367
PSA	19.03
MR	109.385
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.34678
PM7_Total_Energy_ev	-3491.85026
PM7_Electronic_Energy_ev	-25970.61666
PM7_Dipole_Debye	3.20103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	386.19
PM7_COSMO_Volue_cubic_ang	414.15
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.317578075900411
OPENEYE_Name	5-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]-1~{H}-indole
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc4c(c3)cc[nH]4
Canonical_SMILES	c1ccc(cc1)C1=CCN(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
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
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,-.5013,0;-1.7306,-1.0025,0;-8.671,-5.0229,0;-8.6754,-4.0229,0;-7.8057,-5.5242,0;0,1.0058,0;-7.8056,-3.5191,0;-6.9359,-5.0204,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;-6.9314,-4.0152,0;1.736,1.0058,0;-6.0705,-2.514,0;-6.0661,-3.514,0;-5.2007,-2.0101,0;-5.2008,-4.0152,0;-4.331,-3.5114,0;-2.5959,-1.5038,0;-3.4612,-2.005,0;2.6938,1.3169,0;-4.3265,-2.5063,0;-9.1037,-5.2736,0;-9.1091,-3.7742,0;-7.8057,-6.0242,0;-.4337,1.2545,0;-7.8078,-3.0191,0;-6.5033,-5.271,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-6.5042,-2.2652,0;-5.5234,-1.6282,0;-4.8813,-1.6253,0;-4.8792,-4.3981,0;-5.5224,-4.3981,0;-3.8384,-3.4258,0;-4.1602,-3.9813,0;-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;
Duplicates	CHEMBL109199_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109199_p0.sdf