CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15875 (12632)

Formula C₉H₁₂O₃

MW 168.19

InChIKey LKUDPHPHKOZXCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.7124

PSA 27.69

MR 45.918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.58745

PM7_Total_Energy_ev -2152.40403

PM7_Electronic_Energy_ev -11324.71465

PM7_Dipole_Debye 2.86304

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev 0.514

PM7_COSMO_Area_square_ang 207.72

PM7_COSMO_Volue_cubic_ang 207.07

PM7_Electron_Affinity_ev -0.514

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 9.368

PM7_Global_Hardness_ev 4.684

PM7_Global_Softness_ev 0.2134927412467976

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -1.171

PM7_Electrophilicity_ev 1.8562019641332195

OPENEYE_Name 1,3,5-trimethoxybenzene

SMILES c1c(cc(cc1OC)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1)OC

InChI 1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3

InChI_3D 1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:24nCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s4s7;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-.866,3.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates DB15875

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15875.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15875.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15875.sdf

Formula	C₉H₁₂O₃
MW	168.19
InChIKey	LKUDPHPHKOZXCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.7124
PSA	27.69
MR	45.918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.58745
PM7_Total_Energy_ev	-2152.40403
PM7_Electronic_Energy_ev	-11324.71465
PM7_Dipole_Debye	2.86304
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	0.514
PM7_COSMO_Area_square_ang	207.72
PM7_COSMO_Volue_cubic_ang	207.07
PM7_Electron_Affinity_ev	-0.514
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	9.368
PM7_Global_Hardness_ev	4.684
PM7_Global_Softness_ev	0.2134927412467976
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-1.171
PM7_Electrophilicity_ev	1.8562019641332195
OPENEYE_Name	1,3,5-trimethoxybenzene
SMILES	c1c(cc(cc1OC)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1)OC
InChI	1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
InChI_3D	1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:24nCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s4s7;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-.866,3.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	DB15875
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15875.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15875.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15875.sdf