CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101362_p7 (1441)

Formula C₁₃H₁₈N

MW 188.29

InChIKey YQYRYHNCVCFNHU-VIWNSQEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.9477

PSA 4.44

MR 66.2277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.82447

PM7_Total_Energy_ev -2019.24552

PM7_Electronic_Energy_ev -13188.50875

PM7_Dipole_Debye 10.41188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.33

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 241.92

PM7_COSMO_Volue_cubic_ang 257.94

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 12.33

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -8.0585

PM7_Electronigativity_ev 8.0585

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 7.601477496195716

OPENEYE_Name (1~{R})-1-ethyl-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1ccc(cc1)C2=CC[NH+](CC2)CC

Canonical_SMILES CC[N@@H+]1CCC(=CC1)c1ccccc1

InChI 1/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3/p+1/fC13H18N/h14H/q+1

InChI_3D 1S/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3/p+1

AuxInfo 1/1/N:12,13,1,2,3,4,5,7,10,9,11,6,8,14/E:(4,5)(6,7)/F:m/E:m/rA:32cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s12;s9s11s13;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.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;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL101362_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p7.sdf

Formula	C₁₃H₁₈N
MW	188.29
InChIKey	YQYRYHNCVCFNHU-VIWNSQEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.9477
PSA	4.44
MR	66.2277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.82447
PM7_Total_Energy_ev	-2019.24552
PM7_Electronic_Energy_ev	-13188.50875
PM7_Dipole_Debye	10.41188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.33
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	241.92
PM7_COSMO_Volue_cubic_ang	257.94
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	12.33
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-8.0585
PM7_Electronigativity_ev	8.0585
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	7.601477496195716
OPENEYE_Name	(1~{R})-1-ethyl-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1ccc(cc1)C2=CC[NH+](CC2)CC
Canonical_SMILES	CC[N@@H+]1CCC(=CC1)c1ccccc1
InChI	1/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3/p+1/fC13H18N/h14H/q+1
InChI_3D	1S/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3/p+1
AuxInfo	1/1/N:12,13,1,2,3,4,5,7,10,9,11,6,8,14/E:(4,5)(6,7)/F:m/E:m/rA:32cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s12;s9s11s13;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.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;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL101362_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p7.sdf