CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1230_s0 (299)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey HIWPGCMGAMJNRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.1

logP -5.3972

PSA 189.53

MR 68.1194

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.85725

PM7_Total_Energy_ev -5018.82429

PM7_Electronic_Energy_ev -36834.66722

PM7_Dipole_Debye 6.0566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.496

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 322.21

PM7_COSMO_Volue_cubic_ang 373.66

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 10.496

PM7_Energy_Gap_ev 11.167

PM7_Global_Hardness_ev 5.5835

PM7_Global_Softness_ev 0.17909913136921285

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.395875

PM7_Electrophilicity_ev 2.161068886003403

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2O)CO)O)O)CO)O)O

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

InChI 1/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2

InChI_3D 1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1

AuxInfo 1/0/N:12,11,8,7,3,4,1,2,5,6,10,9,22,21,17,18,15,16,19,20,14,13,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s10;s11;s12;s6s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;5.2829,4.7757,0;0,2.0104,0;3.5622,4.0728,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;2.5912,.7997,0;3.3247,2.8075,0;-1.8182,4.0831,0;6.2679,4.603,0;1.2132,2.441,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3693,5.2682,0;5.1966,4.2832,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.9122,.4164,0;3.8177,2.8909,0;-2.311,4.168,0;6.5889,4.9864,0;

Duplicates ChEBI1230_s0;ChEBI59094_s0;ChEBI59432_s0;ChEBI59584_s0;ChEBI60179;ChEBI61609;ChEBI62037_s0;ChEBI62353;ChEBI62355;ChEBI62356;ChEBI64168;ChEBI64527;ChEBI68541;ChEBI77436;ChEBI142460_s0;ChEBI144363;ChEBI146997;ChEBI148517_s0;ChEBI148954_s0;ChEBI151498_s0;ChEBI151938_s0;ChEBI153828;ChEBI154058_s0;ChEBI154275;ChEBI154801;ChEBI154973_s0;ChEBI155057;ChEBI155784;ChEBI157223_s0;ChEBI157327_s0;ChEBI157557;ChEBI167474;ChEBI183869_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1230_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1230_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1230_s0.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	HIWPGCMGAMJNRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.1
logP	-5.3972
PSA	189.53
MR	68.1194
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.85725
PM7_Total_Energy_ev	-5018.82429
PM7_Electronic_Energy_ev	-36834.66722
PM7_Dipole_Debye	6.0566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.496
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	322.21
PM7_COSMO_Volue_cubic_ang	373.66
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	10.496
PM7_Energy_Gap_ev	11.167
PM7_Global_Hardness_ev	5.5835
PM7_Global_Softness_ev	0.17909913136921285
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.395875
PM7_Electrophilicity_ev	2.161068886003403
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2O)CO)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2
InChI_3D	1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
AuxInfo	1/0/N:12,11,8,7,3,4,1,2,5,6,10,9,22,21,17,18,15,16,19,20,14,13,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s10;s11;s12;s6s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;5.2829,4.7757,0;0,2.0104,0;3.5622,4.0728,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;2.5912,.7997,0;3.3247,2.8075,0;-1.8182,4.0831,0;6.2679,4.603,0;1.2132,2.441,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3693,5.2682,0;5.1966,4.2832,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.9122,.4164,0;3.8177,2.8909,0;-2.311,4.168,0;6.5889,4.9864,0;
Duplicates	ChEBI1230_s0;ChEBI59094_s0;ChEBI59432_s0;ChEBI59584_s0;ChEBI60179;ChEBI61609;ChEBI62037_s0;ChEBI62353;ChEBI62355;ChEBI62356;ChEBI64168;ChEBI64527;ChEBI68541;ChEBI77436;ChEBI142460_s0;ChEBI144363;ChEBI146997;ChEBI148517_s0;ChEBI148954_s0;ChEBI151498_s0;ChEBI151938_s0;ChEBI153828;ChEBI154058_s0;ChEBI154275;ChEBI154801;ChEBI154973_s0;ChEBI155057;ChEBI155784;ChEBI157223_s0;ChEBI157327_s0;ChEBI157557;ChEBI167474;ChEBI183869_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1230_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1230_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1230_s0.sdf