CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04560 (4865)

Formula C₁₀H₁₄O₆

MW 230.22

InChIKey DUAWJQCMZICMIK-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP 0.6344

PSA 108.74

MR 54.1276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.71121

PM7_Total_Energy_ev -3190.64517

PM7_Electronic_Energy_ev -16868.72786

PM7_Dipole_Debye 0.00928

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.55

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 267.21

PM7_COSMO_Volue_cubic_ang 271.93

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 10.55

PM7_Energy_Gap_ev 10.805

PM7_Global_Hardness_ev 5.4025

PM7_Global_Softness_ev 0.18509949097639983

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.350625

PM7_Electrophilicity_ev 2.4522680472003704

OPENEYE_Name 4,7-dioxodecanedioic acid

SMILES C(=O)(CCC(=O)CCC(=O)O)CCC(=O)O

Canonical_SMILES O=C(CCC(=O)O)CCC(=O)CCC(=O)O

InChI 1/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:5,6,7,8,9,10,1,2,3,4,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:5,6,7,8,9,10,1,2,3,4,11,12,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:30nCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s4s8;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;-1.5,-2.5981,0;-1.5,2.5981,0;0,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;-1,1.7321,0;-.5,-4.3301,0;1,0,0;-2.5,-2.5981,0;-1,3.4641,0;-.5,-6.0622,0;-2.5,2.5981,0;1,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,.616,0;-.067,1.116,0;-.567,-3.2141,0;-1.433,-3.7141,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,-4.5801,0;-.067,-4.0801,0;-2.75,3.0311,0;1.25,-5.6292,0;

Duplicates DB04560

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04560.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04560.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04560.sdf

Formula	C₁₀H₁₄O₆
MW	230.22
InChIKey	DUAWJQCMZICMIK-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	0.6344
PSA	108.74
MR	54.1276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.71121
PM7_Total_Energy_ev	-3190.64517
PM7_Electronic_Energy_ev	-16868.72786
PM7_Dipole_Debye	0.00928
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.55
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	267.21
PM7_COSMO_Volue_cubic_ang	271.93
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	10.55
PM7_Energy_Gap_ev	10.805
PM7_Global_Hardness_ev	5.4025
PM7_Global_Softness_ev	0.18509949097639983
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.350625
PM7_Electrophilicity_ev	2.4522680472003704
OPENEYE_Name	4,7-dioxodecanedioic acid
SMILES	C(=O)(CCC(=O)CCC(=O)O)CCC(=O)O
Canonical_SMILES	O=C(CCC(=O)O)CCC(=O)CCC(=O)O
InChI	1/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:5,6,7,8,9,10,1,2,3,4,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:5,6,7,8,9,10,1,2,3,4,11,12,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:30nCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s4s8;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;-1.5,-2.5981,0;-1.5,2.5981,0;0,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;-1,1.7321,0;-.5,-4.3301,0;1,0,0;-2.5,-2.5981,0;-1,3.4641,0;-.5,-6.0622,0;-2.5,2.5981,0;1,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,.616,0;-.067,1.116,0;-.567,-3.2141,0;-1.433,-3.7141,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,-4.5801,0;-.067,-4.0801,0;-2.75,3.0311,0;1.25,-5.6292,0;
Duplicates	DB04560
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04560.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04560.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04560.sdf