CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07109 (6473)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey QURCVMIEKCOAJU-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.4986

PSA 66.76

MR 51.6268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.16899

PM7_Total_Energy_ev -2543.76382

PM7_Electronic_Energy_ev -13071.69754

PM7_Dipole_Debye 2.48069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 225.05

PM7_COSMO_Volue_cubic_ang 226.35

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.0210184408265497

OPENEYE_Name (~{E})-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoic acid

SMILES c1cc(c(cc1C=CC(=O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)/C=C/C(=O)O

InChI 1/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

AuxInfo 1/1/N:10,1,7,2,8,3,4,6,5,9,12,11,13,14/E:(12,13)/F:10,1,7,2,8,3,4,6,5,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;d9;s6;s9;s5s10;s1;s2;s3;s7;s8;s10;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;3.4634,-1.0063,0;0,3.0104,0;4.3316,.4925,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,3.2604,0;4.7642,.2418,0;

Duplicates DB07109

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07109.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07109.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07109.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	QURCVMIEKCOAJU-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.4986
PSA	66.76
MR	51.6268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.16899
PM7_Total_Energy_ev	-2543.76382
PM7_Electronic_Energy_ev	-13071.69754
PM7_Dipole_Debye	2.48069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	225.05
PM7_COSMO_Volue_cubic_ang	226.35
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.0210184408265497
OPENEYE_Name	(~{E})-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoic acid
SMILES	c1cc(c(cc1C=CC(=O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)/C=C/C(=O)O
InChI	1/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
AuxInfo	1/1/N:10,1,7,2,8,3,4,6,5,9,12,11,13,14/E:(12,13)/F:10,1,7,2,8,3,4,6,5,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;d9;s6;s9;s5s10;s1;s2;s3;s7;s8;s10;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;3.4634,-1.0063,0;0,3.0104,0;4.3316,.4925,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,3.2604,0;4.7642,.2418,0;
Duplicates	DB07109
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07109.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07109.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07109.sdf