CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13839 (11643)

Formula C₁₁H₁₀O₆

MW 238.2

InChIKey NYIZXMGNIUSNKL-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.2354

PSA 89.9

MR 56.3993

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.63058

PM7_Total_Energy_ev -3258.10388

PM7_Electronic_Energy_ev -19326.57896

PM7_Dipole_Debye 1.87081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.003

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 245.68

PM7_COSMO_Volue_cubic_ang 267.61

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 10.003

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -5.5

PM7_Electronigativity_ev 5.5

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 3.35887186320231

OPENEYE_Name 2,3-diacetoxybenzoic acid

SMILES c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)O

Canonical_SMILES CC(=O)Oc1c(cccc1C(=O)O)OC(=O)C

InChI 1/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)

AuxInfo 1/1/N:10,11,1,2,3,8,9,4,5,6,7,13,14,12,15,16,17/E:(14,15)/F:10,11,1,2,3,8,9,4,5,6,7,13,14,15,12,16,17/rA:27nCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s8;s9;d7;d8;d9;s7;s5s8;s6s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.5995,1.4976,0;.866,3.5104,0;3.467,1.995,0;.866,4.5104,0;-1.7379,3.0001,0;2.5966,.4976,0;1.7321,3.0104,0;-2.5995,1.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-3.0333,1.7463,0;

Duplicates DB13839

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13839.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13839.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13839.sdf

Formula	C₁₁H₁₀O₆
MW	238.2
InChIKey	NYIZXMGNIUSNKL-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.2354
PSA	89.9
MR	56.3993
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.63058
PM7_Total_Energy_ev	-3258.10388
PM7_Electronic_Energy_ev	-19326.57896
PM7_Dipole_Debye	1.87081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.003
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	245.68
PM7_COSMO_Volue_cubic_ang	267.61
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	10.003
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-5.5
PM7_Electronigativity_ev	5.5
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	3.35887186320231
OPENEYE_Name	2,3-diacetoxybenzoic acid
SMILES	c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)O
Canonical_SMILES	CC(=O)Oc1c(cccc1C(=O)O)OC(=O)C
InChI	1/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
AuxInfo	1/1/N:10,11,1,2,3,8,9,4,5,6,7,13,14,12,15,16,17/E:(14,15)/F:10,11,1,2,3,8,9,4,5,6,7,13,14,15,12,16,17/rA:27nCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s8;s9;d7;d8;d9;s7;s5s8;s6s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.5995,1.4976,0;.866,3.5104,0;3.467,1.995,0;.866,4.5104,0;-1.7379,3.0001,0;2.5966,.4976,0;1.7321,3.0104,0;-2.5995,1.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-3.0333,1.7463,0;
Duplicates	DB13839
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13839.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13839.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13839.sdf