CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12450 (10210)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey ZTHYODDOHIVTJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.3702

PSA 86.99

MR 53.4045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.64637

PM7_Total_Energy_ev -2866.78312

PM7_Electronic_Energy_ev -15702.03503

PM7_Dipole_Debye 2.31765

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 238.93

PM7_COSMO_Volue_cubic_ang 241.53

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 3.0067303173088393

OPENEYE_Name propyl 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OCCC

Canonical_SMILES CCCOC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

InChI_3D 1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,5,6,7,12,13,14,11,15/E:(4,5)(7,8)(11,12)/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s9;d7;s4;s5;s6;s7s10;s1;s2;s8;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-4.5,0;.866,-3.5,0;.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;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates DB12450

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12450.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12450.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12450.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	ZTHYODDOHIVTJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.3702
PSA	86.99
MR	53.4045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.64637
PM7_Total_Energy_ev	-2866.78312
PM7_Electronic_Energy_ev	-15702.03503
PM7_Dipole_Debye	2.31765
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	238.93
PM7_COSMO_Volue_cubic_ang	241.53
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	3.0067303173088393
OPENEYE_Name	propyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OCCC
Canonical_SMILES	CCCOC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
InChI_3D	1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,5,6,7,12,13,14,11,15/E:(4,5)(7,8)(11,12)/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s9;d7;s4;s5;s6;s7s10;s1;s2;s8;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-4.5,0;.866,-3.5,0;.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;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	DB12450
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12450.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12450.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12450.sdf