CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07428 (6874)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey MBHBRRBLXCXQKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

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 2.47

logP 2.9776

PSA 31.35

MR 66.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.7896

PM7_Total_Energy_ev -2697.8788

PM7_Electronic_Energy_ev -17008.34572

PM7_Dipole_Debye 2.6821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 272.28

PM7_COSMO_Volue_cubic_ang 286.29

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.5497920049200493

OPENEYE_Name 4-[(5-methoxy-2-methyl-phenoxy)methyl]pyridine

SMILES c1cc(cc(c1C)OCc2ccncc2)OC

Canonical_SMILES COc1ccc(c(c1)OCc1ccncc1)C

InChI 1/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3

InChI_3D 1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,6,7,5,14,8,9,10,11,15,16,17/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4;s2d5;s5d8;s8;;s9;s6d7;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-2.61,-3.2552,0;-2.6071,-4.2552,0;-.8675,.4975,0;.8675,.4975,0;-.872,-4.2551,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-2.7526,0;;-1.7425,-4.7577,0;-.866,-3.25,0;-1.7424,-1.7526,0;-2.6107,-6.2565,0;0,-1.75,0;0,2.0104,0;-1.7439,-5.7577,0;0,-2.75,0;-3.0434,-3.0058,0;-3.0401,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-.4397,-4.5064,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2424,-1.7541,0;-1.2424,-1.7511,0;-1.7439,-1.2526,0;-2.8601,-5.8231,0;-2.3613,-6.6898,0;-3.0441,-6.5058,0;-.5,-1.75,0;.5,-1.75,0;

Duplicates DB07428

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07428.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07428.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07428.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	MBHBRRBLXCXQKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
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	2.47
logP	2.9776
PSA	31.35
MR	66.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.7896
PM7_Total_Energy_ev	-2697.8788
PM7_Electronic_Energy_ev	-17008.34572
PM7_Dipole_Debye	2.6821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	272.28
PM7_COSMO_Volue_cubic_ang	286.29
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.5497920049200493
OPENEYE_Name	4-[(5-methoxy-2-methyl-phenoxy)methyl]pyridine
SMILES	c1cc(cc(c1C)OCc2ccncc2)OC
Canonical_SMILES	COc1ccc(c(c1)OCc1ccncc1)C
InChI	1/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3
InChI_3D	1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,6,7,5,14,8,9,10,11,15,16,17/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4;s2d5;s5d8;s8;;s9;s6d7;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-2.61,-3.2552,0;-2.6071,-4.2552,0;-.8675,.4975,0;.8675,.4975,0;-.872,-4.2551,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-2.7526,0;;-1.7425,-4.7577,0;-.866,-3.25,0;-1.7424,-1.7526,0;-2.6107,-6.2565,0;0,-1.75,0;0,2.0104,0;-1.7439,-5.7577,0;0,-2.75,0;-3.0434,-3.0058,0;-3.0401,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-.4397,-4.5064,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2424,-1.7541,0;-1.2424,-1.7511,0;-1.7439,-1.2526,0;-2.8601,-5.8231,0;-2.3613,-6.6898,0;-3.0441,-6.5058,0;-.5,-1.75,0;.5,-1.75,0;
Duplicates	DB07428
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07428.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07428.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07428.sdf