CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07427 (6873)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey AVXQTLSOXWQOHO-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 2.64

logP 2.9776

PSA 31.35

MR 66.674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.12853

PM7_Total_Energy_ev -2697.67682

PM7_Electronic_Energy_ev -17187.74408

PM7_Dipole_Debye 2.7808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 270.64

PM7_COSMO_Volue_cubic_ang 285.5

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.3124389676819344

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

SMILES c1ccnc(c1)COc2cc(ccc2OC)C

Canonical_SMILES COc1ccc(cc1OCc1ccccn1)C

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

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

AuxInfo 1/0/N:12,13,1,2,5,3,4,7,6,14,8,11,9,10,15,16,17/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;s8;;s11;d7s11;s9s13;s10s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;-.8675,.4975,0;5.2051,.9847,0;5.211,1.9847,0;.8675,.4975,0;3.47,.9899,0;-.8675,1.5027,0;4.339,.4847,0;4.3419,2.4899,0;3.467,1.995,0;.8675,1.5027,0;4.3375,-.5153,0;5.2168,3.9847,0;1.735,2.0001,0;0,2.0104,0;4.3478,3.4899,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;5.6374,.7334,0;5.6451,2.2328,0;1.3001,.2469,0;3.037,.7399,0;-1.3012,1.7514,0;4.8375,-.516,0;3.8375,-.5145,0;4.3368,-1.0153,0;5.4642,3.5503,0;4.9694,4.4192,0;5.6513,4.2322,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates DB07427

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07427.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07427.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07427.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	AVXQTLSOXWQOHO-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	2.64
logP	2.9776
PSA	31.35
MR	66.674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.12853
PM7_Total_Energy_ev	-2697.67682
PM7_Electronic_Energy_ev	-17187.74408
PM7_Dipole_Debye	2.7808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	270.64
PM7_COSMO_Volue_cubic_ang	285.5
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.3124389676819344
OPENEYE_Name	2-[(2-methoxy-5-methyl-phenoxy)methyl]pyridine
SMILES	c1ccnc(c1)COc2cc(ccc2OC)C
Canonical_SMILES	COc1ccc(cc1OCc1ccccn1)C
InChI	1/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
InChI_3D	1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,5,3,4,7,6,14,8,11,9,10,15,16,17/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;s8;;s11;d7s11;s9s13;s10s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;-.8675,.4975,0;5.2051,.9847,0;5.211,1.9847,0;.8675,.4975,0;3.47,.9899,0;-.8675,1.5027,0;4.339,.4847,0;4.3419,2.4899,0;3.467,1.995,0;.8675,1.5027,0;4.3375,-.5153,0;5.2168,3.9847,0;1.735,2.0001,0;0,2.0104,0;4.3478,3.4899,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;5.6374,.7334,0;5.6451,2.2328,0;1.3001,.2469,0;3.037,.7399,0;-1.3012,1.7514,0;4.8375,-.516,0;3.8375,-.5145,0;4.3368,-1.0153,0;5.4642,3.5503,0;4.9694,4.4192,0;5.6513,4.2322,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	DB07427
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07427.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07427.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07427.sdf