CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11335_t0 (9118)

Formula C₁₂H₁₈O₁₁

MW 338.27

InChIKey MLSJBGYKDYSOAE-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 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.16

logP -4.1489

PSA 186.37

MR 67.0936

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.16562

PM7_Total_Energy_ev -4963.76287

PM7_Electronic_Energy_ev -35165.07964

PM7_Dipole_Debye 4.03018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.864

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 313.16

PM7_COSMO_Volue_cubic_ang 355.51

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.864

PM7_Energy_Gap_ev 9.093

PM7_Global_Hardness_ev 4.5465

PM7_Global_Softness_ev 0.2199494116353239

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -1.136625

PM7_Electrophilicity_ev 3.1096234741009567

OPENEYE_Name (2~{R})-2-[(1~{S})-1,2-dihydroxyethyl]-3-hydroxy-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2~{H}-furan-5-one

SMILES C1(=C(C(OC1=O)C(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@@H]([C@H]1OC(=O)C(=C1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)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/h3-7,9,12-19H,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/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,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:d1;s1;s2;;s5;s5;s6;s7;s8;;s4s11;d3;s3s4;s8s9;s2;s5;s6;s7;s10;s11;s12;s1s9;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;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;7.1893,3.2546,0;6.2271,2.9825,0;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;8.1516,3.5267,0;6.4992,2.0202,0;1.2132,2.441,0;4.7284,2.0419,0;-.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;7.3254,2.7734,0;7.0533,3.7357,0;6.091,3.4636,0;3.9063,.7415,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;8.51,3.178,0;6.1505,1.6618,0;

Duplicates DB11335_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t0.sdf

Formula	C₁₂H₁₈O₁₁
MW	338.27
InChIKey	MLSJBGYKDYSOAE-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	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.16
logP	-4.1489
PSA	186.37
MR	67.0936
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.16562
PM7_Total_Energy_ev	-4963.76287
PM7_Electronic_Energy_ev	-35165.07964
PM7_Dipole_Debye	4.03018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.864
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	313.16
PM7_COSMO_Volue_cubic_ang	355.51
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.864
PM7_Energy_Gap_ev	9.093
PM7_Global_Hardness_ev	4.5465
PM7_Global_Softness_ev	0.2199494116353239
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-1.136625
PM7_Electrophilicity_ev	3.1096234741009567
OPENEYE_Name	(2~{R})-2-[(1~{S})-1,2-dihydroxyethyl]-3-hydroxy-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2~{H}-furan-5-one
SMILES	C1(=C(C(OC1=O)C(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@H]1OC(=O)C(=C1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)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/h3-7,9,12-19H,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/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,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:d1;s1;s2;;s5;s5;s6;s7;s8;;s4s11;d3;s3s4;s8s9;s2;s5;s6;s7;s10;s11;s12;s1s9;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;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;7.1893,3.2546,0;6.2271,2.9825,0;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;8.1516,3.5267,0;6.4992,2.0202,0;1.2132,2.441,0;4.7284,2.0419,0;-.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;7.3254,2.7734,0;7.0533,3.7357,0;6.091,3.4636,0;3.9063,.7415,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;8.51,3.178,0;6.1505,1.6618,0;
Duplicates	DB11335_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11335_t0.sdf