CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04208 (4517)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey LHHKQWQTBCTDQM-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.721

PSA 55.76

MR 55.7778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.49684

PM7_Total_Energy_ev -2721.06602

PM7_Electronic_Energy_ev -15412.43798

PM7_Dipole_Debye 1.34187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 248

PM7_COSMO_Volue_cubic_ang 255.51

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -4.235

PM7_Electronigativity_ev 4.235

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 2.097196562207671

OPENEYE_Name 3-(3,4-dimethoxyphenyl)propanoic acid

SMILES c1cc(c(cc1CCC(=O)O)OC)OC

Canonical_SMILES COc1cc(CCC(=O)O)ccc1OC

InChI 1/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

AuxInfo 1/1/N:8,9,1,10,2,11,3,4,5,6,7,12,13,14,15/E:(12,13)/F:8,9,1,10,2,11,3,4,5,6,7,13,12,14,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;d7;s7;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;4.3301,-.5075,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.7628,-.7582,0;

Duplicates DB04208

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04208.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04208.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04208.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	LHHKQWQTBCTDQM-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.721
PSA	55.76
MR	55.7778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.49684
PM7_Total_Energy_ev	-2721.06602
PM7_Electronic_Energy_ev	-15412.43798
PM7_Dipole_Debye	1.34187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	248
PM7_COSMO_Volue_cubic_ang	255.51
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-4.235
PM7_Electronigativity_ev	4.235
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	2.097196562207671
OPENEYE_Name	3-(3,4-dimethoxyphenyl)propanoic acid
SMILES	c1cc(c(cc1CCC(=O)O)OC)OC
Canonical_SMILES	COc1cc(CCC(=O)O)ccc1OC
InChI	1/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
AuxInfo	1/1/N:8,9,1,10,2,11,3,4,5,6,7,12,13,14,15/E:(12,13)/F:8,9,1,10,2,11,3,4,5,6,7,13,12,14,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;d7;s7;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;4.3301,-.5075,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.7628,-.7582,0;
Duplicates	DB04208
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04208.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04208.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04208.sdf