CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11299 (9110)

Formula C₁₂H₁₈O₃

MW 210.27

InChIKey VLDFMKOUUQYFGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.7175

PSA 38.69

MR 60.236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.77975

PM7_Total_Energy_ev -2602.29312

PM7_Electronic_Energy_ev -15523.32293

PM7_Dipole_Debye 2.88502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 269.72

PM7_COSMO_Volue_cubic_ang 271.68

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.189

PM7_Electronigativity_ev 4.189

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.028169325011558

OPENEYE_Name 4-(butoxymethyl)-2-methoxy-phenol

SMILES c1cc(c(cc1COCCCC)OC)O

Canonical_SMILES CCCCOCc1ccc(c(c1)OC)O

InChI 1/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

InChI_3D 1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

AuxInfo 1/0/N:7,8,10,11,1,2,12,3,9,4,5,6,13,14,15/rA:33nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s10;s11;s5;s6s8;s9s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.0593,-2.51,0;.866,3.5104,0;1.7328,-.0038,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;

Duplicates DB11299

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11299.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11299.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11299.sdf

Formula	C₁₂H₁₈O₃
MW	210.27
InChIKey	VLDFMKOUUQYFGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.7175
PSA	38.69
MR	60.236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.77975
PM7_Total_Energy_ev	-2602.29312
PM7_Electronic_Energy_ev	-15523.32293
PM7_Dipole_Debye	2.88502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	269.72
PM7_COSMO_Volue_cubic_ang	271.68
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.189
PM7_Electronigativity_ev	4.189
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.028169325011558
OPENEYE_Name	4-(butoxymethyl)-2-methoxy-phenol
SMILES	c1cc(c(cc1COCCCC)OC)O
Canonical_SMILES	CCCCOCc1ccc(c(c1)OC)O
InChI	1/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3
InChI_3D	1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3
AuxInfo	1/0/N:7,8,10,11,1,2,12,3,9,4,5,6,13,14,15/rA:33nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s10;s11;s5;s6s8;s9s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.0593,-2.51,0;.866,3.5104,0;1.7328,-.0038,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;
Duplicates	DB11299
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11299.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11299.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11299.sdf