CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192678 (106248)

Formula C₁₁H₁₄O₅

MW 226.23

InChIKey KACHFMOHOPLTNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.499

PSA 53.99

MR 57.1975

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.2741

PM7_Total_Energy_ev -3015.22023

PM7_Electronic_Energy_ev -18123.40315

PM7_Dipole_Debye 3.16086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 250.56

PM7_COSMO_Volue_cubic_ang 265.94

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 2.930470824066487

OPENEYE_Name methyl 3,4,5-trimethoxybenzoate

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3

InChI_3D 1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,5,6,7,12,13,14,15,16/E:(1,2)(5,6)(8,9)(13,14)/rA:30nCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;;d7;s4s8;s5s9;s6s10;s7s11;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-.866,-2.5,0;.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;

Duplicates ChEBI192678

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192678.sdf

Formula	C₁₁H₁₄O₅
MW	226.23
InChIKey	KACHFMOHOPLTNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.499
PSA	53.99
MR	57.1975
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.2741
PM7_Total_Energy_ev	-3015.22023
PM7_Electronic_Energy_ev	-18123.40315
PM7_Dipole_Debye	3.16086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	250.56
PM7_COSMO_Volue_cubic_ang	265.94
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	2.930470824066487
OPENEYE_Name	methyl 3,4,5-trimethoxybenzoate
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
InChI_3D	1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,5,6,7,12,13,14,15,16/E:(1,2)(5,6)(8,9)(13,14)/rA:30nCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;;d7;s4s8;s5s9;s6s10;s7s11;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-.866,-2.5,0;.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;
Duplicates	ChEBI192678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192678.sdf