CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106787 (7197)

Formula C₁₅H₁₆N

MW 210.3

InChIKey LIVZHIDDMNCDIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

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 4.15

logP 2.9899

PSA 3.88

MR 70.369

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.77966

PM7_Total_Energy_ev -2237.47034

PM7_Electronic_Energy_ev -14385.43351

PM7_Dipole_Debye 12.56458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.995

PM7_LUMO_Energy_ev -5.166

PM7_COSMO_Area_square_ang 267.83

PM7_COSMO_Volue_cubic_ang 280.8

PM7_Electron_Affinity_ev 5.166

PM7_Ionization_Energy_ev 11.995

PM7_Energy_Gap_ev 6.829

PM7_Global_Hardness_ev 3.4145

PM7_Global_Softness_ev 0.2928686484111876

PM7_Chemical_Potential_ev -8.5805

PM7_Electronigativity_ev 8.5805

PM7_Back_Donation_Energy_ev -0.853625

PM7_Electrophilicity_ev 10.78122422755894

OPENEYE_Name 1,3-dimethyl-4-[(~{E})-styryl]pyridin-1-ium

SMILES c1ccc(cc1)C=Cc2cc[n+](cc2C)C

Canonical_SMILES C[n+]1ccc(c(c1)C)/C=C/c1ccccc1

InChI 1/C15H16N/c1-13-12-16(2)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-12H,1-2H3/q+1

InChI_3D 1S/C15H16N/c1-13-12-16(2)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-12H,1-2H3/q+1/b9-8+

AuxInfo 1/0/N:14,15,1,2,3,4,5,12,13,6,7,8,11,9,10,16/E:(4,5)(6,7)/CRV:16+1/rA:32nCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s9;s10w12;s11;;s7d8s15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;/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;-.8675,1.5027,0;.8675,1.5027,0;-.866,-2.5,0;;.8675,.4975,0;-.866,-1.5,0;0,-1,0;1.7328,-.0038,0;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;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;.433,-1.25,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates CHEMBL106787

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106787.sdf

Formula	C₁₅H₁₆N
MW	210.3
InChIKey	LIVZHIDDMNCDIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
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	4.15
logP	2.9899
PSA	3.88
MR	70.369
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.77966
PM7_Total_Energy_ev	-2237.47034
PM7_Electronic_Energy_ev	-14385.43351
PM7_Dipole_Debye	12.56458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.995
PM7_LUMO_Energy_ev	-5.166
PM7_COSMO_Area_square_ang	267.83
PM7_COSMO_Volue_cubic_ang	280.8
PM7_Electron_Affinity_ev	5.166
PM7_Ionization_Energy_ev	11.995
PM7_Energy_Gap_ev	6.829
PM7_Global_Hardness_ev	3.4145
PM7_Global_Softness_ev	0.2928686484111876
PM7_Chemical_Potential_ev	-8.5805
PM7_Electronigativity_ev	8.5805
PM7_Back_Donation_Energy_ev	-0.853625
PM7_Electrophilicity_ev	10.78122422755894
OPENEYE_Name	1,3-dimethyl-4-[(~{E})-styryl]pyridin-1-ium
SMILES	c1ccc(cc1)C=Cc2cc[n+](cc2C)C
Canonical_SMILES	C[n+]1ccc(c(c1)C)/C=C/c1ccccc1
InChI	1/C15H16N/c1-13-12-16(2)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-12H,1-2H3/q+1
InChI_3D	1S/C15H16N/c1-13-12-16(2)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-12H,1-2H3/q+1/b9-8+
AuxInfo	1/0/N:14,15,1,2,3,4,5,12,13,6,7,8,11,9,10,16/E:(4,5)(6,7)/CRV:16+1/rA:32nCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s9;s10w12;s11;;s7d8s15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;/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;-.8675,1.5027,0;.8675,1.5027,0;-.866,-2.5,0;;.8675,.4975,0;-.866,-1.5,0;0,-1,0;1.7328,-.0038,0;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;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;.433,-1.25,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	CHEMBL106787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106787.sdf