CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08368 (7962)

Formula C₁₂H₁₈O₈

MW 290.27

InChIKey UEYGDIASMOPQFG-RCPNDDNVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP 0.7537

PSA 149.2

MR 66.8852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.03327

PM7_Total_Energy_ev -4081.8901

PM7_Electronic_Energy_ev -26550.43043

PM7_Dipole_Debye 3.0239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.188

PM7_LUMO_Energy_ev 0.435

PM7_COSMO_Area_square_ang 300.58

PM7_COSMO_Volue_cubic_ang 340.14

PM7_Electron_Affinity_ev -0.435

PM7_Ionization_Energy_ev 11.188

PM7_Energy_Gap_ev 11.623

PM7_Global_Hardness_ev 5.8115

PM7_Global_Softness_ev 0.1720726146433795

PM7_Chemical_Potential_ev -5.3765

PM7_Electronigativity_ev 5.3765

PM7_Back_Donation_Energy_ev -1.452875

PM7_Electrophilicity_ev 2.487030220252947

OPENEYE_Name (3~{R},5~{R},7~{S})-octane-1,3,5,7-tetracarboxylic acid

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

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C

InChI 1/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H

InChI_3D 1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:5,7,6,8,9,10,11,12,1,2,3,4,13,17,14,18,15,19,16,20/E:(13,14)(15,16)(17,18)(19,20)/F:5,7,6,8,9,10,11,12,1,2,3,4,17,13,18,14,19,15,20,16/rA:38cCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;;s2s5s8;s3s7s9;s4s8s9;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s17;s18;s19;s20;/rC:;-2.634,-6.5622,0;-.634,-3.0981,0;-3.366,-3.8301,0;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-2.5,-4.3301,0;1,0,0;-1.7679,-6.0622,0;.2321,-2.5981,0;-4.2321,-4.3301,0;-.5,.866,0;-2.634,-7.5622,0;-.634,-4.0981,0;-3.366,-2.8301,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-2.067,-4.5801,0;-.25,1.299,0;-2.201,-7.8122,0;-.201,-4.3481,0;-3.799,-2.5801,0;

Duplicates DB08368

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08368.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08368.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08368.sdf

Formula	C₁₂H₁₈O₈
MW	290.27
InChIKey	UEYGDIASMOPQFG-RCPNDDNVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	0.7537
PSA	149.2
MR	66.8852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.03327
PM7_Total_Energy_ev	-4081.8901
PM7_Electronic_Energy_ev	-26550.43043
PM7_Dipole_Debye	3.0239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.188
PM7_LUMO_Energy_ev	0.435
PM7_COSMO_Area_square_ang	300.58
PM7_COSMO_Volue_cubic_ang	340.14
PM7_Electron_Affinity_ev	-0.435
PM7_Ionization_Energy_ev	11.188
PM7_Energy_Gap_ev	11.623
PM7_Global_Hardness_ev	5.8115
PM7_Global_Softness_ev	0.1720726146433795
PM7_Chemical_Potential_ev	-5.3765
PM7_Electronigativity_ev	5.3765
PM7_Back_Donation_Energy_ev	-1.452875
PM7_Electrophilicity_ev	2.487030220252947
OPENEYE_Name	(3~{R},5~{R},7~{S})-octane-1,3,5,7-tetracarboxylic acid
SMILES	C(=O)(CCC(C(=O)O)CC(C(=O)O)CC(C(=O)O)C)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C
InChI	1/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H
InChI_3D	1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:5,7,6,8,9,10,11,12,1,2,3,4,13,17,14,18,15,19,16,20/E:(13,14)(15,16)(17,18)(19,20)/F:5,7,6,8,9,10,11,12,1,2,3,4,17,13,18,14,19,15,20,16/rA:38cCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;;s2s5s8;s3s7s9;s4s8s9;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s17;s18;s19;s20;/rC:;-2.634,-6.5622,0;-.634,-3.0981,0;-3.366,-3.8301,0;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-2.5,-4.3301,0;1,0,0;-1.7679,-6.0622,0;.2321,-2.5981,0;-4.2321,-4.3301,0;-.5,.866,0;-2.634,-7.5622,0;-.634,-4.0981,0;-3.366,-2.8301,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-2.067,-4.5801,0;-.25,1.299,0;-2.201,-7.8122,0;-.201,-4.3481,0;-3.799,-2.5801,0;
Duplicates	DB08368
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08368.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08368.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08368.sdf