CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110142 (10940)

Formula C₁₃H₁₃NO₂

MW 215.25

InChIKey VQSAZLNDWODBDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.7658

PSA 31.35

MR 62.657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.12636

PM7_Total_Energy_ev -2547.71724

PM7_Electronic_Energy_ev -15468.04384

PM7_Dipole_Debye 5.05103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 250.41

PM7_COSMO_Volue_cubic_ang 262.65

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.572974611492591

OPENEYE_Name 4-(3,4-dimethoxyphenyl)pyridine

SMILES c1cc(c(cc1c2ccncc2)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1ccncc1

InChI 1/C13H13NO2/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10/h3-9H,1-2H3

InChI_3D 1S/C13H13NO2/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10/h3-9H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,6,7,5,9,8,10,11,14,15,16/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4s8;s2;s5d10;;;s6d7;s10s12;s11s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:-.8653,-1.5013,0;-.8697,-2.5013,0;-.8675,.4975,0;.8675,.4975,0;.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.0001,-3.0052,0;.8743,-2.509,0;-.8725,-4.5013,0;1.7381,-4.0103,0;0,2.0104,0;-.0043,-4.0051,0;1.7396,-3.0103,0;-1.298,-1.2506,0;-1.3034,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1206,-4.0672,0;-.6244,-4.9354,0;-1.3066,-4.7494,0;2.2381,-4.011,0;1.2381,-4.0095,0;1.7374,-4.5103,0;

Duplicates CHEMBL110142;CHEMBL1715706_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110142.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110142.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110142.sdf

Formula	C₁₃H₁₃NO₂
MW	215.25
InChIKey	VQSAZLNDWODBDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.7658
PSA	31.35
MR	62.657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.12636
PM7_Total_Energy_ev	-2547.71724
PM7_Electronic_Energy_ev	-15468.04384
PM7_Dipole_Debye	5.05103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	250.41
PM7_COSMO_Volue_cubic_ang	262.65
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.572974611492591
OPENEYE_Name	4-(3,4-dimethoxyphenyl)pyridine
SMILES	c1cc(c(cc1c2ccncc2)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1ccncc1
InChI	1/C13H13NO2/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10/h3-9H,1-2H3
InChI_3D	1S/C13H13NO2/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10/h3-9H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,6,7,5,9,8,10,11,14,15,16/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4s8;s2;s5d10;;;s6d7;s10s12;s11s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:-.8653,-1.5013,0;-.8697,-2.5013,0;-.8675,.4975,0;.8675,.4975,0;.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.0001,-3.0052,0;.8743,-2.509,0;-.8725,-4.5013,0;1.7381,-4.0103,0;0,2.0104,0;-.0043,-4.0051,0;1.7396,-3.0103,0;-1.298,-1.2506,0;-1.3034,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1206,-4.0672,0;-.6244,-4.9354,0;-1.3066,-4.7494,0;2.2381,-4.011,0;1.2381,-4.0095,0;1.7374,-4.5103,0;
Duplicates	CHEMBL110142;CHEMBL1715706_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110142.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110142.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110142.sdf