CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11335_t1 (9119)

Formula C₁₂H₁₈O₁₁

MW 338.27

InChIKey MYOFXGTWVTUXOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.16

logP -3.1048

PSA 193.44

MR 68.9958

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.4552

PM7_Total_Energy_ev -4963.41014

PM7_Electronic_Energy_ev -35243.39245

PM7_Dipole_Debye 2.57482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev 0.072

PM7_COSMO_Area_square_ang 313

PM7_COSMO_Volue_cubic_ang 352.07

PM7_Electron_Affinity_ev -0.072

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 2.1478339810746876

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[5-[(1~{S})-1,2-dihydroxyethyl]-2,4-dihydroxy-3-furyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1(c(c(oc1O)C(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2c(O)oc(c2O)[C@H](CO)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,12-20H,1-2H2

InChI_3D 1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,12-20H,1-2H2/t3-,4+,5+,6-,7+,12+/m0/s1

AuxInfo 1/0/N:11,10,12,8,6,5,7,2,4,1,3,9,21,20,22,18,17,19,16,13,15,14,23/rA:41cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s6;s7;s8;;s4s11;s3;s3s4;s8s9;s2;s5;s6;s7;s10;s11;s12;s1s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:2.9378,2.7381,0;3.6564,2.0406,0;3.3809,3.6346,0;4.5431,2.5063,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;6.3371,1.6223,0;5.4401,2.0643,0;2.9133,4.5185,0;4.3716,3.4962,0;0,2.0104,0;3.5134,1.0508,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.2342,1.1804,0;5.8821,2.9613,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.5581,2.0709,0;6.1161,1.1738,0;5.2191,1.6158,0;2.4137,4.5371,0;3.9063,.7415,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.6498,1.4583,0;5.6042,3.377,0;

Duplicates DB11335_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t1.sdf

Formula	C₁₂H₁₈O₁₁
MW	338.27
InChIKey	MYOFXGTWVTUXOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.16
logP	-3.1048
PSA	193.44
MR	68.9958
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.4552
PM7_Total_Energy_ev	-4963.41014
PM7_Electronic_Energy_ev	-35243.39245
PM7_Dipole_Debye	2.57482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	0.072
PM7_COSMO_Area_square_ang	313
PM7_COSMO_Volue_cubic_ang	352.07
PM7_Electron_Affinity_ev	-0.072
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	2.1478339810746876
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[5-[(1~{S})-1,2-dihydroxyethyl]-2,4-dihydroxy-3-furyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1(c(c(oc1O)C(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2c(O)oc(c2O)[C@H](CO)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,12-20H,1-2H2
InChI_3D	1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,12-20H,1-2H2/t3-,4+,5+,6-,7+,12+/m0/s1
AuxInfo	1/0/N:11,10,12,8,6,5,7,2,4,1,3,9,21,20,22,18,17,19,16,13,15,14,23/rA:41cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s6;s7;s8;;s4s11;s3;s3s4;s8s9;s2;s5;s6;s7;s10;s11;s12;s1s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:2.9378,2.7381,0;3.6564,2.0406,0;3.3809,3.6346,0;4.5431,2.5063,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;6.3371,1.6223,0;5.4401,2.0643,0;2.9133,4.5185,0;4.3716,3.4962,0;0,2.0104,0;3.5134,1.0508,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.2342,1.1804,0;5.8821,2.9613,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.5581,2.0709,0;6.1161,1.1738,0;5.2191,1.6158,0;2.4137,4.5371,0;3.9063,.7415,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.6498,1.4583,0;5.6042,3.377,0;
Duplicates	DB11335_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t1.sdf