CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02722 (2996)

Formula C₇H₁₂O₇

MW 208.17

InChIKey WGLLPAPKWFDHHV-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP -2.475

PSA 116.45

MR 41.0762

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.97254

PM7_Total_Energy_ev -3088.67427

PM7_Electronic_Energy_ev -17202.04315

PM7_Dipole_Debye 2.34686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 211.32

PM7_COSMO_Volue_cubic_ang 224.69

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 10.31

PM7_Global_Hardness_ev 5.155

PM7_Global_Softness_ev 0.19398642095053345

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.28875

PM7_Electrophilicity_ev 2.6723570320077594

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)O)O)O)OC)O

Canonical_SMILES CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)O)O

InChI 1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1

AuxInfo 1/1/N:7,4,5,3,2,1,6,11,12,8,10,13,14,9/E:(10,11)/F:7,4,5,3,2,1,6,11,12,10,8,13,14,9/rA:26cCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;d1;s2s6;s1;s4;s5;s6;s3s7;s2;s3;s4;s5;s6;s7;s7;s7;s10;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.5479,-1.3832,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.2077,-.4429,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.0181,-1.2131,0;-1.0777,-1.5533,0;-1.718,-1.8534,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB02722;DB04303

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02722.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02722.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02722.sdf

Formula	C₇H₁₂O₇
MW	208.17
InChIKey	WGLLPAPKWFDHHV-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	-2.475
PSA	116.45
MR	41.0762
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.97254
PM7_Total_Energy_ev	-3088.67427
PM7_Electronic_Energy_ev	-17202.04315
PM7_Dipole_Debye	2.34686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	211.32
PM7_COSMO_Volue_cubic_ang	224.69
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	10.31
PM7_Global_Hardness_ev	5.155
PM7_Global_Softness_ev	0.19398642095053345
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.28875
PM7_Electrophilicity_ev	2.6723570320077594
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)O)O)O)OC)O
Canonical_SMILES	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)O)O
InChI	1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1
AuxInfo	1/1/N:7,4,5,3,2,1,6,11,12,8,10,13,14,9/E:(10,11)/F:7,4,5,3,2,1,6,11,12,10,8,13,14,9/rA:26cCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;d1;s2s6;s1;s4;s5;s6;s3s7;s2;s3;s4;s5;s6;s7;s7;s7;s10;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.5479,-1.3832,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.2077,-.4429,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.0181,-1.2131,0;-1.0777,-1.5533,0;-1.718,-1.8534,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB02722;DB04303
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02722.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02722.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02722.sdf