CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106928 (7353)

Formula C₁₄H₁₄N

MW 196.27

InChIKey YVXDRFYHWWPSOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

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 3.86

logP 2.6815

PSA 3.88

MR 65.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.95891

PM7_Total_Energy_ev -2087.26978

PM7_Electronic_Energy_ev -12644.843

PM7_Dipole_Debye 13.02543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.084

PM7_LUMO_Energy_ev -5.288

PM7_COSMO_Area_square_ang 250.98

PM7_COSMO_Volue_cubic_ang 258.19

PM7_Electron_Affinity_ev 5.288

PM7_Ionization_Energy_ev 12.084

PM7_Energy_Gap_ev 6.796

PM7_Global_Hardness_ev 3.398

PM7_Global_Softness_ev 0.2942907592701589

PM7_Chemical_Potential_ev -8.686

PM7_Electronigativity_ev 8.686

PM7_Back_Donation_Energy_ev -0.8495

PM7_Electrophilicity_ev 11.101618010594468

OPENEYE_Name 1-methyl-4-[(~{E})-styryl]pyridin-1-ium

SMILES c1ccc(cc1)C=Cc2cc[n+](cc2)C

Canonical_SMILES C[n+]1ccc(cc1)/C=C/c1ccccc1

InChI 1/C14H14N/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/q+1

InChI_3D 1S/C14H14N/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/q+1/b8-7+

AuxInfo 1/0/N:14,1,2,3,4,5,12,13,6,7,8,9,10,11,15/E:(3,4)(5,6)(9,10)(11,12)/CRV:15+1/rA:29nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s10;s11w12;;s8d9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;/rC:.866,-4.5104,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;.866,-1.5,0;0,-1,0;0,3.0104,0;0,2.0104,0;.866,-5.0104,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-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 CHEMBL106928;CHEMBL441492_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106928.sdf

Formula	C₁₄H₁₄N
MW	196.27
InChIKey	YVXDRFYHWWPSOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
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	3.86
logP	2.6815
PSA	3.88
MR	65.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.95891
PM7_Total_Energy_ev	-2087.26978
PM7_Electronic_Energy_ev	-12644.843
PM7_Dipole_Debye	13.02543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.084
PM7_LUMO_Energy_ev	-5.288
PM7_COSMO_Area_square_ang	250.98
PM7_COSMO_Volue_cubic_ang	258.19
PM7_Electron_Affinity_ev	5.288
PM7_Ionization_Energy_ev	12.084
PM7_Energy_Gap_ev	6.796
PM7_Global_Hardness_ev	3.398
PM7_Global_Softness_ev	0.2942907592701589
PM7_Chemical_Potential_ev	-8.686
PM7_Electronigativity_ev	8.686
PM7_Back_Donation_Energy_ev	-0.8495
PM7_Electrophilicity_ev	11.101618010594468
OPENEYE_Name	1-methyl-4-[(~{E})-styryl]pyridin-1-ium
SMILES	c1ccc(cc1)C=Cc2cc[n+](cc2)C
Canonical_SMILES	C[n+]1ccc(cc1)/C=C/c1ccccc1
InChI	1/C14H14N/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/q+1
InChI_3D	1S/C14H14N/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/q+1/b8-7+
AuxInfo	1/0/N:14,1,2,3,4,5,12,13,6,7,8,9,10,11,15/E:(3,4)(5,6)(9,10)(11,12)/CRV:15+1/rA:29nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s10;s11w12;;s8d9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;/rC:.866,-4.5104,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;.866,-1.5,0;0,-1,0;0,3.0104,0;0,2.0104,0;.866,-5.0104,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-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	CHEMBL106928;CHEMBL441492_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106928.sdf