CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107632 (8157)

Formula C₁₆H₁₈N

MW 224.32

InChIKey YMXDUZJAXHUDHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

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 4.51

logP 3.2439

PSA 3.88

MR 75.176

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.72609

PM7_Total_Energy_ev -2387.397

PM7_Electronic_Energy_ev -16212.85205

PM7_Dipole_Debye 12.43725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.962

PM7_LUMO_Energy_ev -5.117

PM7_COSMO_Area_square_ang 279.8

PM7_COSMO_Volue_cubic_ang 305.36

PM7_Electron_Affinity_ev 5.117

PM7_Ionization_Energy_ev 11.962

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -8.5395

PM7_Electronigativity_ev 8.5395

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 10.653478487947407

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

SMILES c1ccc(cc1)C=Cc2cc[n+](cc2CC)C

Canonical_SMILES CCc1c[n+](C)ccc1/C=C/c1ccccc1

InChI 1/C16H18N/c1-3-15-13-17(2)12-11-16(15)10-9-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/q+1

InChI_3D 1S/C16H18N/c1-3-15-13-17(2)12-11-16(15)10-9-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/q+1/b10-9+

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,12,13,6,7,8,9,11,10,17/E:(5,6)(7,8)/CRV:17+1/rA:35nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s9;s10w12;;;s11s14;s7d8s15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/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;2.5981,-.505,0;0,3.0104,0;1.7328,-.0038,0;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;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates CHEMBL107632

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107632.sdf

Formula	C₁₆H₁₈N
MW	224.32
InChIKey	YMXDUZJAXHUDHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
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	4.51
logP	3.2439
PSA	3.88
MR	75.176
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.72609
PM7_Total_Energy_ev	-2387.397
PM7_Electronic_Energy_ev	-16212.85205
PM7_Dipole_Debye	12.43725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.962
PM7_LUMO_Energy_ev	-5.117
PM7_COSMO_Area_square_ang	279.8
PM7_COSMO_Volue_cubic_ang	305.36
PM7_Electron_Affinity_ev	5.117
PM7_Ionization_Energy_ev	11.962
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-8.5395
PM7_Electronigativity_ev	8.5395
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	10.653478487947407
OPENEYE_Name	3-ethyl-1-methyl-4-[(~{E})-styryl]pyridin-1-ium
SMILES	c1ccc(cc1)C=Cc2cc[n+](cc2CC)C
Canonical_SMILES	CCc1c[n+](C)ccc1/C=C/c1ccccc1
InChI	1/C16H18N/c1-3-15-13-17(2)12-11-16(15)10-9-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/q+1
InChI_3D	1S/C16H18N/c1-3-15-13-17(2)12-11-16(15)10-9-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/q+1/b10-9+
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,12,13,6,7,8,9,11,10,17/E:(5,6)(7,8)/CRV:17+1/rA:35nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s9;s10w12;;;s11s14;s7d8s15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/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;2.5981,-.505,0;0,3.0104,0;1.7328,-.0038,0;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;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	CHEMBL107632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107632.sdf