CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106212 (6530)

Formula C₁₈H₁₆N

MW 246.33

InChIKey FJFKCRZPKGCGJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 3.8347

PSA 3.88

MR 82.909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.24139

PM7_Total_Energy_ev -2605.3916

PM7_Electronic_Energy_ev -17818.50107

PM7_Dipole_Debye 16.84159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.961

PM7_LUMO_Energy_ev -5.255

PM7_COSMO_Area_square_ang 294.27

PM7_COSMO_Volue_cubic_ang 317.19

PM7_Electron_Affinity_ev 5.255

PM7_Ionization_Energy_ev 10.961

PM7_Energy_Gap_ev 5.706

PM7_Global_Hardness_ev 2.853

PM7_Global_Softness_ev 0.3505082369435682

PM7_Chemical_Potential_ev -8.108

PM7_Electronigativity_ev 8.108

PM7_Back_Donation_Energy_ev -0.71325

PM7_Electrophilicity_ev 11.52114686295128

OPENEYE_Name 1-methyl-4-[(~{E})-2-(1-naphthyl)vinyl]pyridin-1-ium

SMILES c1ccc2c(c1)cccc2C=Cc3cc[n+](cc3)C

Canonical_SMILES C[n+]1ccc(cc1)/C=C/c1cccc2c1cccc2

InChI 1/C18H16N/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17/h2-14H,1H3/q+1

InChI_3D 1S/C18H16N/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17/h2-14H,1H3/q+1/b10-9+

AuxInfo 1/0/N:18,1,2,3,4,6,7,5,17,16,8,9,10,11,15,12,14,13,19/E:(11,12)(13,14)/CRV:19+1/rA:35nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;d7s13;s8d9;s14;s15w16;;s10d11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s17;s18;s18;s18;/rC:3.4713,-4.0054,0;3.4686,-2.9997,0;-.0035,-4.0125,0;2.6047,-4.5056,0;2.5993,-2.4943,0;.8688,-4.5113,0;-.0049,-3.0068,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7342,-4.0101,0;1.7328,-3.0044,0;.866,-2.5,0;;.866,-1.5,0;0,-1,0;0,3.0104,0;0,2.0104,0;3.9046,-4.2549,0;3.9016,-2.7498,0;-.4359,-4.2637,0;2.6062,-5.0056,0;2.598,-1.9943,0;.8702,-5.0113,0;-.4385,-2.7579,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-.433,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates CHEMBL106212;CHEMBL167967_m2;CHEMBL282920_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106212.sdf

Formula	C₁₈H₁₆N
MW	246.33
InChIKey	FJFKCRZPKGCGJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	3.8347
PSA	3.88
MR	82.909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.24139
PM7_Total_Energy_ev	-2605.3916
PM7_Electronic_Energy_ev	-17818.50107
PM7_Dipole_Debye	16.84159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.961
PM7_LUMO_Energy_ev	-5.255
PM7_COSMO_Area_square_ang	294.27
PM7_COSMO_Volue_cubic_ang	317.19
PM7_Electron_Affinity_ev	5.255
PM7_Ionization_Energy_ev	10.961
PM7_Energy_Gap_ev	5.706
PM7_Global_Hardness_ev	2.853
PM7_Global_Softness_ev	0.3505082369435682
PM7_Chemical_Potential_ev	-8.108
PM7_Electronigativity_ev	8.108
PM7_Back_Donation_Energy_ev	-0.71325
PM7_Electrophilicity_ev	11.52114686295128
OPENEYE_Name	1-methyl-4-[(~{E})-2-(1-naphthyl)vinyl]pyridin-1-ium
SMILES	c1ccc2c(c1)cccc2C=Cc3cc[n+](cc3)C
Canonical_SMILES	C[n+]1ccc(cc1)/C=C/c1cccc2c1cccc2
InChI	1/C18H16N/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17/h2-14H,1H3/q+1
InChI_3D	1S/C18H16N/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17/h2-14H,1H3/q+1/b10-9+
AuxInfo	1/0/N:18,1,2,3,4,6,7,5,17,16,8,9,10,11,15,12,14,13,19/E:(11,12)(13,14)/CRV:19+1/rA:35nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;d7s13;s8d9;s14;s15w16;;s10d11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s17;s18;s18;s18;/rC:3.4713,-4.0054,0;3.4686,-2.9997,0;-.0035,-4.0125,0;2.6047,-4.5056,0;2.5993,-2.4943,0;.8688,-4.5113,0;-.0049,-3.0068,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7342,-4.0101,0;1.7328,-3.0044,0;.866,-2.5,0;;.866,-1.5,0;0,-1,0;0,3.0104,0;0,2.0104,0;3.9046,-4.2549,0;3.9016,-2.7498,0;-.4359,-4.2637,0;2.6062,-5.0056,0;2.598,-1.9943,0;.8702,-5.0113,0;-.4385,-2.7579,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-.433,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	CHEMBL106212;CHEMBL167967_m2;CHEMBL282920_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106212.sdf