CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02357 (2619)

Formula C₁₃H₂₄O₁₁

MW 356.33

InChIKey WOKXHOIRHHAHDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.36

logP -4.7431

PSA 178.53

MR 72.8496

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.1025

PM7_Total_Energy_ev -5168.41379

PM7_Electronic_Energy_ev -40210.16649

PM7_Dipole_Debye 3.7309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev 0.979

PM7_COSMO_Area_square_ang 330.13

PM7_COSMO_Volue_cubic_ang 392.65

PM7_Electron_Affinity_ev -0.979

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 10.98

PM7_Global_Hardness_ev 5.49

PM7_Global_Softness_ev 0.18214936247723132

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.3725

PM7_Electrophilicity_ev 1.85328970856102

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC)CO)O)CO)O)O

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

InChI 1/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3

InChI_3D 1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1

AuxInfo 1/0/N:11,12,13,7,8,3,4,1,5,6,2,10,9,21,22,17,18,16,19,20,24,15,14,23/rA:48cCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;;s7;s8;s7s9;s8s10;s1;s3;s4;s5;s6;s12;s13;s2s9;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;1.8182,4.0831,0;-.8675,.4975,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;-.8675,1.5027,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;5.5253,4.4118,0;-1.4725,3.1448,0;3.8139,6.9248,0;0,2.0104,0;3.5622,5.0832,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;-1.8182,4.0831,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;-.321,-.3833,0;1.326,4.1709,0;-1.36,.5838,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;-1.3597,1.4149,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;5.6087,3.9188,0;5.4419,4.9048,0;6.0183,4.4952,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;-2.311,4.168,0;4.2845,8.1612,0;

Duplicates DB02357

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02357.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02357.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02357.sdf

Formula	C₁₃H₂₄O₁₁
MW	356.33
InChIKey	WOKXHOIRHHAHDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.36
logP	-4.7431
PSA	178.53
MR	72.8496
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.1025
PM7_Total_Energy_ev	-5168.41379
PM7_Electronic_Energy_ev	-40210.16649
PM7_Dipole_Debye	3.7309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	0.979
PM7_COSMO_Area_square_ang	330.13
PM7_COSMO_Volue_cubic_ang	392.65
PM7_Electron_Affinity_ev	-0.979
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	10.98
PM7_Global_Hardness_ev	5.49
PM7_Global_Softness_ev	0.18214936247723132
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.3725
PM7_Electrophilicity_ev	1.85328970856102
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC)CO)O)CO)O)O
Canonical_SMILES	CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3
InChI_3D	1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1
AuxInfo	1/0/N:11,12,13,7,8,3,4,1,5,6,2,10,9,21,22,17,18,16,19,20,24,15,14,23/rA:48cCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;;s7;s8;s7s9;s8s10;s1;s3;s4;s5;s6;s12;s13;s2s9;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;1.8182,4.0831,0;-.8675,.4975,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;-.8675,1.5027,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;5.5253,4.4118,0;-1.4725,3.1448,0;3.8139,6.9248,0;0,2.0104,0;3.5622,5.0832,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;-1.8182,4.0831,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;-.321,-.3833,0;1.326,4.1709,0;-1.36,.5838,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;-1.3597,1.4149,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;5.6087,3.9188,0;5.4419,4.9048,0;6.0183,4.4952,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;-2.311,4.168,0;4.2845,8.1612,0;
Duplicates	DB02357
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02357.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02357.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02357.sdf