CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109171_p7 (9832)

Formula C₂₁H₂₂NO

MW 304.41

InChIKey JLZXBPBMBUIBQC-YNGFNCRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.0752

PSA 24.67

MR 100.514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.31481

PM7_Total_Energy_ev -3349.57921

PM7_Electronic_Energy_ev -23923.3156

PM7_Dipole_Debye 6.00691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.271

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 365.96

PM7_COSMO_Volue_cubic_ang 393.31

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 11.271

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -7.49

PM7_Electronigativity_ev 7.49

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 7.418685532927797

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

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1

InChI 1/C21H21NO/c23-21-11-9-18(10-12-21)6-4-5-15-22-16-13-20(14-17-22)19-7-2-1-3-8-19/h1-3,7-13,23H,5,14-17H2/p+1/fC21H22NO/h22H/q+1

InChI_3D 1S/C21H21NO/c23-21-11-9-18(10-12-21)6-4-5-15-22-16-13-20(14-17-22)19-7-2-1-3-8-19/h1-3,7-13,23H,5,14-17H2/p+1

AuxInfo 1/1/N:3,4,5,2,20,1,8,9,6,7,10,11,15,18,21,17,19,12,13,16,14,22,23/E:(2,3)(7,8)(9,10)(11,12)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;s1s6d7;d8s9;s10d11;;s13d15;s15;s16;s18;s2;s20;s17s19s21;s14;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s22;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-4.6887,6.2294,0;-3.3618,7.3473,0;-.8675,-1.5077,0;.8675,-1.5077,0;-5.3363,6.9982,0;-4.0094,8.116,0;-3.7047,6.4079,0;0,-1,0;-5,7.9454,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-5.6443,8.7102,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-4.8581,5.759,0;-2.8694,7.4344,0;-1.3012,-1.259,0;1.3012,-1.259,0;-5.8283,6.9089,0;-3.8379,8.5857,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.1365,8.6224,0;.3221,2.3928,0;

Duplicates CHEMBL109171_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109171_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109171_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109171_p7.sdf

Formula	C₂₁H₂₂NO
MW	304.41
InChIKey	JLZXBPBMBUIBQC-YNGFNCRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.0752
PSA	24.67
MR	100.514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.31481
PM7_Total_Energy_ev	-3349.57921
PM7_Electronic_Energy_ev	-23923.3156
PM7_Dipole_Debye	6.00691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.271
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	365.96
PM7_COSMO_Volue_cubic_ang	393.31
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	11.271
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-7.49
PM7_Electronigativity_ev	7.49
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	7.418685532927797
OPENEYE_Name	4-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]phenol
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1
InChI	1/C21H21NO/c23-21-11-9-18(10-12-21)6-4-5-15-22-16-13-20(14-17-22)19-7-2-1-3-8-19/h1-3,7-13,23H,5,14-17H2/p+1/fC21H22NO/h22H/q+1
InChI_3D	1S/C21H21NO/c23-21-11-9-18(10-12-21)6-4-5-15-22-16-13-20(14-17-22)19-7-2-1-3-8-19/h1-3,7-13,23H,5,14-17H2/p+1
AuxInfo	1/1/N:3,4,5,2,20,1,8,9,6,7,10,11,15,18,21,17,19,12,13,16,14,22,23/E:(2,3)(7,8)(9,10)(11,12)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;s1s6d7;d8s9;s10d11;;s13d15;s15;s16;s18;s2;s20;s17s19s21;s14;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s22;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-4.6887,6.2294,0;-3.3618,7.3473,0;-.8675,-1.5077,0;.8675,-1.5077,0;-5.3363,6.9982,0;-4.0094,8.116,0;-3.7047,6.4079,0;0,-1,0;-5,7.9454,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-5.6443,8.7102,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-4.8581,5.759,0;-2.8694,7.4344,0;-1.3012,-1.259,0;1.3012,-1.259,0;-5.8283,6.9089,0;-3.8379,8.5857,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.1365,8.6224,0;.3221,2.3928,0;
Duplicates	CHEMBL109171_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109171_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109171_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109171_p7.sdf