CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08648 (8270)

Formula C₁₀H₁₂O₆

MW 228.2

InChIKey KRZHNRULRHECRF-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -0.3797

PSA 104.06

MR 51.0124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.97904

PM7_Total_Energy_ev -3162.21317

PM7_Electronic_Energy_ev -19337.77802

PM7_Dipole_Debye 1.39862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.485

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 217.24

PM7_COSMO_Volue_cubic_ang 245.65

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 10.485

PM7_Energy_Gap_ev 10.723

PM7_Global_Hardness_ev 5.3615

PM7_Global_Softness_ev 0.18651496782616805

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.340375

PM7_Electrophilicity_ev 2.448032476918773

OPENEYE_Name (1~{R},3~{S},5~{S},8~{R})-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

SMILES C1=CC2(CC(OC(C2)C1O)C(=O)O)C(=O)O

Canonical_SMILES O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(=O)O)C(=O)O

InChI 1/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1

AuxInfo 1/1/N:1,2,6,5,7,9,8,3,4,10,16,11,14,12,15,13/E:(12,13)(14,15)/F:1,2,6,5,7,9,8,3,4,10,16,14,11,15,12,13/rA:28cCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1;s3s5;s6s7;s2s4s5s6;d3;d4;s8s9;s3;s4;s7;s1;s2;s5;s5;s6;s6;s7;s8;s9;s14;s15;s16;/rC:;-.4065,.9296,0;-3.4361,-.6663,0;-1.3685,2.3041,0;-2.2848,.9024,0;-.9657,-.0215,0;-.3714,-.9285,0;-2.6548,-.0422,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;-4.3673,-.3017,0;-.5102,2.8172,0;-2.2483,-.9718,0;-3.2863,-1.655,0;-2.2421,2.7908,0;.622,-1.0428,0;.4999,.0079,0;-.0593,1.2894,0;-2.7816,.9589,0;-2.3581,1.397,0;-.5619,.2734,0;-.5513,-.3013,0;-.296,-1.4228,0;-3.0573,.2544,0;-1.287,-1.8395,0;-3.677,-1.9671,0;-2.2497,3.2908,0;.8209,-1.5016,0;

Duplicates DB08648

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08648.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08648.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08648.sdf

Formula	C₁₀H₁₂O₆
MW	228.2
InChIKey	KRZHNRULRHECRF-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-0.3797
PSA	104.06
MR	51.0124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.97904
PM7_Total_Energy_ev	-3162.21317
PM7_Electronic_Energy_ev	-19337.77802
PM7_Dipole_Debye	1.39862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.485
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	217.24
PM7_COSMO_Volue_cubic_ang	245.65
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	10.485
PM7_Energy_Gap_ev	10.723
PM7_Global_Hardness_ev	5.3615
PM7_Global_Softness_ev	0.18651496782616805
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.340375
PM7_Electrophilicity_ev	2.448032476918773
OPENEYE_Name	(1~{R},3~{S},5~{S},8~{R})-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
SMILES	C1=CC2(CC(OC(C2)C1O)C(=O)O)C(=O)O
Canonical_SMILES	O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(=O)O)C(=O)O
InChI	1/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
AuxInfo	1/1/N:1,2,6,5,7,9,8,3,4,10,16,11,14,12,15,13/E:(12,13)(14,15)/F:1,2,6,5,7,9,8,3,4,10,16,14,11,15,12,13/rA:28cCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1;s3s5;s6s7;s2s4s5s6;d3;d4;s8s9;s3;s4;s7;s1;s2;s5;s5;s6;s6;s7;s8;s9;s14;s15;s16;/rC:;-.4065,.9296,0;-3.4361,-.6663,0;-1.3685,2.3041,0;-2.2848,.9024,0;-.9657,-.0215,0;-.3714,-.9285,0;-2.6548,-.0422,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;-4.3673,-.3017,0;-.5102,2.8172,0;-2.2483,-.9718,0;-3.2863,-1.655,0;-2.2421,2.7908,0;.622,-1.0428,0;.4999,.0079,0;-.0593,1.2894,0;-2.7816,.9589,0;-2.3581,1.397,0;-.5619,.2734,0;-.5513,-.3013,0;-.296,-1.4228,0;-3.0573,.2544,0;-1.287,-1.8395,0;-3.677,-1.9671,0;-2.2497,3.2908,0;.8209,-1.5016,0;
Duplicates	DB08648
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08648.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08648.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08648.sdf