CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106131_m2 (6436)

Formula C₁₄H₁₄N

MW 196.27

InChIKey IDYOQPWWVMSJAL-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 3

Unbranched_Chain 3

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 3.83

logP 2.8271

PSA 3.88

MR 64.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.24483

PM7_Total_Energy_ev -2087.05822

PM7_Electronic_Energy_ev -12958.04592

PM7_Dipole_Debye 6.43487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.826

PM7_LUMO_Energy_ev -5.203

PM7_COSMO_Area_square_ang 248.95

PM7_COSMO_Volue_cubic_ang 261.66

PM7_Electron_Affinity_ev 5.203

PM7_Ionization_Energy_ev 12.826

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -9.0145

PM7_Electronigativity_ev 9.0145

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 10.66000396825397

OPENEYE_Name 1-allyl-4-phenyl-pyridin-1-ium

SMILES c1ccc(cc1)c2cc[n+](cc2)CC=C

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

InChI 1/C14H14N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-9,11-12H,1,10H2/q+1

InChI_3D 1S/C14H14N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-9,11-12H,1,10H2/q+1

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,14,8,9,10,11,15/E:(4,5)(6,7)(8,9)(11,12)/CRV:15+1/rA:29nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;;d12;s13;s8d9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s14;s14;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.866,4.5104,0;0,4.0104,0;0,3.0104,0;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;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL106131_m2;CHEMBL1179959

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106131_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106131_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106131_m2.sdf

Formula	C₁₄H₁₄N
MW	196.27
InChIKey	IDYOQPWWVMSJAL-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	3
Unbranched_Chain	3
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	3.83
logP	2.8271
PSA	3.88
MR	64.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.24483
PM7_Total_Energy_ev	-2087.05822
PM7_Electronic_Energy_ev	-12958.04592
PM7_Dipole_Debye	6.43487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.826
PM7_LUMO_Energy_ev	-5.203
PM7_COSMO_Area_square_ang	248.95
PM7_COSMO_Volue_cubic_ang	261.66
PM7_Electron_Affinity_ev	5.203
PM7_Ionization_Energy_ev	12.826
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-9.0145
PM7_Electronigativity_ev	9.0145
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	10.66000396825397
OPENEYE_Name	1-allyl-4-phenyl-pyridin-1-ium
SMILES	c1ccc(cc1)c2cc[n+](cc2)CC=C
Canonical_SMILES	C=CC[n+]1ccc(cc1)c1ccccc1
InChI	1/C14H14N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-9,11-12H,1,10H2/q+1
InChI_3D	1S/C14H14N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-9,11-12H,1,10H2/q+1
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,14,8,9,10,11,15/E:(4,5)(6,7)(8,9)(11,12)/CRV:15+1/rA:29nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;;d12;s13;s8d9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s14;s14;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.866,4.5104,0;0,4.0104,0;0,3.0104,0;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;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL106131_m2;CHEMBL1179959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106131_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106131_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106131_m2.sdf