CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03281 (3558)

Formula C₁₂H₂₂O₁₀

MW 326.3

InChIKey FDCIWBIYHZDLEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.75

logP -4.368

PSA 169.3

MR 66.9576

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.45192

PM7_Total_Energy_ev -4723.88962

PM7_Electronic_Energy_ev -35081.23613

PM7_Dipole_Debye 3.58887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.45

PM7_LUMO_Energy_ev 1.055

PM7_COSMO_Area_square_ang 303.34

PM7_COSMO_Volue_cubic_ang 358.05

PM7_Electron_Affinity_ev -1.055

PM7_Ionization_Energy_ev 10.45

PM7_Energy_Gap_ev 11.505

PM7_Global_Hardness_ev 5.7525

PM7_Global_Softness_ev 0.1738374619730552

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.438125

PM7_Electrophilicity_ev 1.91799272055628

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

SMILES C1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O

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

InChI 1/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2

InChI_3D 1S/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11+,12-/m1/s1

AuxInfo 1/0/N:1,11,12,2,7,8,9,4,3,6,5,10,20,21,15,19,17,16,18,14,13,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;s5;s1;s6;s7;s8;s7s10;s8s9;s2;s3;s4;s6;s9;s11;s12;s5s10;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;3.3325,-1.8759,0;1.4725,3.1448,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-2.5903,1.1954,0;2.695,-2.6463,0;1.8182,4.0831,0;2.5912,.7997,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4047,1.4421,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-2.9125,1.5778,0;2.8693,-3.115,0;1.4983,4.4674,0;

Duplicates DB03281

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03281.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03281.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03281.sdf

Formula	C₁₂H₂₂O₁₀
MW	326.3
InChIKey	FDCIWBIYHZDLEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.75
logP	-4.368
PSA	169.3
MR	66.9576
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.45192
PM7_Total_Energy_ev	-4723.88962
PM7_Electronic_Energy_ev	-35081.23613
PM7_Dipole_Debye	3.58887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.45
PM7_LUMO_Energy_ev	1.055
PM7_COSMO_Area_square_ang	303.34
PM7_COSMO_Volue_cubic_ang	358.05
PM7_Electron_Affinity_ev	-1.055
PM7_Ionization_Energy_ev	10.45
PM7_Energy_Gap_ev	11.505
PM7_Global_Hardness_ev	5.7525
PM7_Global_Softness_ev	0.1738374619730552
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.438125
PM7_Electrophilicity_ev	1.91799272055628
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},6~{S})-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)C[C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2
InChI_3D	1S/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11+,12-/m1/s1
AuxInfo	1/0/N:1,11,12,2,7,8,9,4,3,6,5,10,20,21,15,19,17,16,18,14,13,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;s5;s1;s6;s7;s8;s7s10;s8s9;s2;s3;s4;s6;s9;s11;s12;s5s10;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;3.3325,-1.8759,0;1.4725,3.1448,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-2.5903,1.1954,0;2.695,-2.6463,0;1.8182,4.0831,0;2.5912,.7997,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4047,1.4421,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-2.9125,1.5778,0;2.8693,-3.115,0;1.4983,4.4674,0;
Duplicates	DB03281
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03281.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03281.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03281.sdf