CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17192 (13391)

Formula C₁₀H₁₆O₇

MW 248.23

InChIKey BYPTXUKSDKAPKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -1.208

PSA 110.13

MR 55.2776

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.30715

PM7_Total_Energy_ev -3511.76485

PM7_Electronic_Energy_ev -21587.11195

PM7_Dipole_Debye 3.05341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.291

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 271

PM7_COSMO_Volue_cubic_ang 294.29

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 10.291

PM7_Energy_Gap_ev 10.758

PM7_Global_Hardness_ev 5.379

PM7_Global_Softness_ev 0.18590816136828406

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.34475

PM7_Electrophilicity_ev 2.242772262502324

OPENEYE_Name [(2~{R},3~{R},4~{R})-4-acetoxy-2,3-dihydroxy-6-oxo-hexyl] acetate

SMILES C(=O)CC(C(C(COC(=O)C)O)O)OC(=O)C

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

InChI 1/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3

InChI_3D 1S/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10-/m1/s1

AuxInfo 1/0/N:4,5,6,1,7,2,3,9,8,10,11,12,13,14,15,16,17/rA:33cCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;;s6;s7;s8s9;d1;d2;d3;s9;s10;s2s7;s3s8;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s15;/rC:;-5.3301,-.2321,0;-.134,-3.2321,0;-6.1962,.2679,0;.7321,-3.7321,0;-.5,-.866,0;-3.5981,-.2321,0;-1,-1.7321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;1,0,0;-5.3301,-1.2321,0;-1,-3.7321,0;-2.2321,.134,0;-2.366,-2.0981,0;-4.4641,.2679,0;-.134,-2.2321,0;-.25,.433,0;-6.4462,-.1651,0;-5.9462,.701,0;-6.6292,.5179,0;.4821,-4.1651,0;1.1651,-3.9821,0;.9821,-3.299,0;-.933,-.616,0;-.067,-1.116,0;-3.8481,-.6651,0;-3.3481,.201,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.4821,.567,0;-2.116,-2.5311,0;

Duplicates DB17192

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17192.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17192.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17192.sdf

Formula	C₁₀H₁₆O₇
MW	248.23
InChIKey	BYPTXUKSDKAPKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-1.208
PSA	110.13
MR	55.2776
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.30715
PM7_Total_Energy_ev	-3511.76485
PM7_Electronic_Energy_ev	-21587.11195
PM7_Dipole_Debye	3.05341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.291
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	271
PM7_COSMO_Volue_cubic_ang	294.29
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	10.291
PM7_Energy_Gap_ev	10.758
PM7_Global_Hardness_ev	5.379
PM7_Global_Softness_ev	0.18590816136828406
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.34475
PM7_Electrophilicity_ev	2.242772262502324
OPENEYE_Name	[(2~{R},3~{R},4~{R})-4-acetoxy-2,3-dihydroxy-6-oxo-hexyl] acetate
SMILES	C(=O)CC(C(C(COC(=O)C)O)O)OC(=O)C
Canonical_SMILES	O=CC[C@H]([C@@H]([C@@H](COC(=O)C)O)O)OC(=O)C
InChI	1/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3
InChI_3D	1S/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10-/m1/s1
AuxInfo	1/0/N:4,5,6,1,7,2,3,9,8,10,11,12,13,14,15,16,17/rA:33cCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;;s6;s7;s8s9;d1;d2;d3;s9;s10;s2s7;s3s8;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s15;/rC:;-5.3301,-.2321,0;-.134,-3.2321,0;-6.1962,.2679,0;.7321,-3.7321,0;-.5,-.866,0;-3.5981,-.2321,0;-1,-1.7321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;1,0,0;-5.3301,-1.2321,0;-1,-3.7321,0;-2.2321,.134,0;-2.366,-2.0981,0;-4.4641,.2679,0;-.134,-2.2321,0;-.25,.433,0;-6.4462,-.1651,0;-5.9462,.701,0;-6.6292,.5179,0;.4821,-4.1651,0;1.1651,-3.9821,0;.9821,-3.299,0;-.933,-.616,0;-.067,-1.116,0;-3.8481,-.6651,0;-3.3481,.201,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.4821,.567,0;-2.116,-2.5311,0;
Duplicates	DB17192
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17192.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17192.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17192.sdf