CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13869 (11673)

Formula C₁₅H₁₅NO₂

MW 241.29

InChIKey OYEREWRJWMPHMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.4598

PSA 41.82

MR 73.619

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.21964

PM7_Total_Energy_ev -2820.50034

PM7_Electronic_Energy_ev -17772.20282

PM7_Dipole_Debye 3.48589

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 284.5

PM7_COSMO_Volue_cubic_ang 296.48

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.679687688139675

OPENEYE_Name 2-methoxy-6-[(~{E})-p-tolyliminomethyl]phenol

SMILES c1cc(c(c(c1)OC)O)C=Nc2ccc(cc2)C

Canonical_SMILES COc1cccc(c1O)/C=N/c1ccc(cc1)C

InChI 1/C15H15NO2/c1-11-6-8-13(9-7-11)16-10-12-4-3-5-14(18-2)15(12)17/h3-10,17H,1-2H3

InChI_3D 1S/C15H15NO2/c1-11-6-8-13(9-7-11)16-10-12-4-3-5-14(18-2)15(12)17/h3-10,17H,1-2H3/b16-10+

AuxInfo 1/0/N:14,15,1,2,7,3,4,5,6,13,9,8,10,11,12,16,17,18/E:(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s8;s9;;s10w13;s12;s11s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;-.8675,.4975,0;-4.3479,3.5002,0;-5.211,1.9951,0;-3.4759,3.0001,0;-4.339,1.495,0;.8675,.4975,0;-.8675,1.5027,0;-5.2111,2.9951,0;-3.467,1.995,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-6.0786,3.4925,0;1.7379,3.0001,0;-2.5995,1.4976,0;0,3.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;-4.3501,4.0002,0;-5.6436,1.7444,0;-3.0444,3.2527,0;-4.339,.995,0;1.3001,.2469,0;-1.7365,2.5001,0;-6.3273,3.0588,0;-5.8298,3.9263,0;-6.5123,3.7413,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;

Duplicates DB13869

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13869.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13869.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13869.sdf

Formula	C₁₅H₁₅NO₂
MW	241.29
InChIKey	OYEREWRJWMPHMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.4598
PSA	41.82
MR	73.619
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.21964
PM7_Total_Energy_ev	-2820.50034
PM7_Electronic_Energy_ev	-17772.20282
PM7_Dipole_Debye	3.48589
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	284.5
PM7_COSMO_Volue_cubic_ang	296.48
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.679687688139675
OPENEYE_Name	2-methoxy-6-[(~{E})-p-tolyliminomethyl]phenol
SMILES	c1cc(c(c(c1)OC)O)C=Nc2ccc(cc2)C
Canonical_SMILES	COc1cccc(c1O)/C=N/c1ccc(cc1)C
InChI	1/C15H15NO2/c1-11-6-8-13(9-7-11)16-10-12-4-3-5-14(18-2)15(12)17/h3-10,17H,1-2H3
InChI_3D	1S/C15H15NO2/c1-11-6-8-13(9-7-11)16-10-12-4-3-5-14(18-2)15(12)17/h3-10,17H,1-2H3/b16-10+
AuxInfo	1/0/N:14,15,1,2,7,3,4,5,6,13,9,8,10,11,12,16,17,18/E:(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s8;s9;;s10w13;s12;s11s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;-.8675,.4975,0;-4.3479,3.5002,0;-5.211,1.9951,0;-3.4759,3.0001,0;-4.339,1.495,0;.8675,.4975,0;-.8675,1.5027,0;-5.2111,2.9951,0;-3.467,1.995,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-6.0786,3.4925,0;1.7379,3.0001,0;-2.5995,1.4976,0;0,3.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;-4.3501,4.0002,0;-5.6436,1.7444,0;-3.0444,3.2527,0;-4.339,.995,0;1.3001,.2469,0;-1.7365,2.5001,0;-6.3273,3.0588,0;-5.8298,3.9263,0;-6.5123,3.7413,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;
Duplicates	DB13869
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13869.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13869.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13869.sdf