CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16769 (13103)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey BQCNSTFWSKOWMA-UHFFFAOYNA-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 0.68

logP 1.284

PSA 66.76

MR 51.478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.37918

PM7_Total_Energy_ev -2543.95102

PM7_Electronic_Energy_ev -13139.15614

PM7_Dipole_Debye 1.75267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 225.71

PM7_COSMO_Volue_cubic_ang 225.22

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.077733528685996

OPENEYE_Name methyl (~{E})-3-(2,5-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1O)C=CC(=O)OC)O

Canonical_SMILES COC(=O)/C=C/c1cc(O)ccc1O

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

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

AuxInfo 1/0/N:10,7,1,2,8,3,4,5,6,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;;d9;s5;s6;s9s10;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;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.4759,4.995,0;3.47,2.995,0;0,-1,0;0,3.0104,0;2.6084,4.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;3.2272,5.4288,0;3.9096,5.2437,0;3.7246,4.5613,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates DB16769

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16769.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16769.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16769.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	BQCNSTFWSKOWMA-UHFFFAOYNA-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	0.68
logP	1.284
PSA	66.76
MR	51.478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.37918
PM7_Total_Energy_ev	-2543.95102
PM7_Electronic_Energy_ev	-13139.15614
PM7_Dipole_Debye	1.75267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	225.71
PM7_COSMO_Volue_cubic_ang	225.22
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.077733528685996
OPENEYE_Name	methyl (~{E})-3-(2,5-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1O)C=CC(=O)OC)O
Canonical_SMILES	COC(=O)/C=C/c1cc(O)ccc1O
InChI	1/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3
InChI_3D	1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+
AuxInfo	1/0/N:10,7,1,2,8,3,4,5,6,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;;d9;s5;s6;s9s10;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;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.4759,4.995,0;3.47,2.995,0;0,-1,0;0,3.0104,0;2.6084,4.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;3.2272,5.4288,0;3.9096,5.2437,0;3.7246,4.5613,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	DB16769
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16769.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16769.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16769.sdf