CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7570_s0 (3387)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey QIGJYVCQYDKYDW-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 -475.55714

PM7_Total_Energy_ev -5019.10839

PM7_Electronic_Energy_ev -37739.56603

PM7_Dipole_Debye 2.37481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.466

PM7_LUMO_Energy_ev 0.763

PM7_COSMO_Area_square_ang 312.58

PM7_COSMO_Volue_cubic_ang 370.83

PM7_Electron_Affinity_ev -0.763

PM7_Ionization_Energy_ev 10.466

PM7_Energy_Gap_ev 11.229

PM7_Global_Hardness_ev 5.6145

PM7_Global_Softness_ev 0.1781102502449016

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.403625

PM7_Electrophilicity_ev 2.0960951331374122

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

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

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

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

AuxInfo 1/0/N:11,12,7,8,3,4,1,5,6,2,9,10,21,22,16,17,15,18,19,20,13,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s6;s5;s7;s8;s8s9;s7s10;s1;s3;s4;s5;s6;s9;s11;s12;s2s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;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;3.5533,4.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;3.8139,6.9248,0;3.5622,5.0832,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;4.5393,4.2449,0;-1.8182,4.0831,0;4.4559,7.6915,0;1.2132,2.441,0;-.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;3.722,3.6074,0;1.3597,1.4149,0;-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;4.7136,4.7136,0;-2.311,4.168,0;4.2845,8.1612,0;

Duplicates ChEBI7570_s0;ChEBI18411_s0;ChEBI27554;ChEBI52996_s0;ChEBI52997_s0;ChEBI53451_s0;ChEBI53651_s0;ChEBI59430;ChEBI60180;ChEBI60477;ChEBI61110;ChEBI61663;ChEBI61772;ChEBI62330;ChEBI144332_s0;ChEBI145603;ChEBI147216;ChEBI147494;ChEBI147742_s0;ChEBI147758;ChEBI147970;ChEBI148051_s0;ChEBI148317;ChEBI151680;ChEBI152941;ChEBI152964;ChEBI153200;ChEBI155283

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7570_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7570_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7570_s0.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	QIGJYVCQYDKYDW-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	-475.55714
PM7_Total_Energy_ev	-5019.10839
PM7_Electronic_Energy_ev	-37739.56603
PM7_Dipole_Debye	2.37481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.466
PM7_LUMO_Energy_ev	0.763
PM7_COSMO_Area_square_ang	312.58
PM7_COSMO_Volue_cubic_ang	370.83
PM7_Electron_Affinity_ev	-0.763
PM7_Ionization_Energy_ev	10.466
PM7_Energy_Gap_ev	11.229
PM7_Global_Hardness_ev	5.6145
PM7_Global_Softness_ev	0.1781102502449016
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.403625
PM7_Electrophilicity_ev	2.0960951331374122
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)O)CO)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[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/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2
InChI_3D	1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1
AuxInfo	1/0/N:11,12,7,8,3,4,1,5,6,2,9,10,21,22,16,17,15,18,19,20,13,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s6;s5;s7;s8;s8s9;s7s10;s1;s3;s4;s5;s6;s9;s11;s12;s2s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;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;3.5533,4.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;3.8139,6.9248,0;3.5622,5.0832,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;4.5393,4.2449,0;-1.8182,4.0831,0;4.4559,7.6915,0;1.2132,2.441,0;-.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;3.722,3.6074,0;1.3597,1.4149,0;-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;4.7136,4.7136,0;-2.311,4.168,0;4.2845,8.1612,0;
Duplicates	ChEBI7570_s0;ChEBI18411_s0;ChEBI27554;ChEBI52996_s0;ChEBI52997_s0;ChEBI53451_s0;ChEBI53651_s0;ChEBI59430;ChEBI60180;ChEBI60477;ChEBI61110;ChEBI61663;ChEBI61772;ChEBI62330;ChEBI144332_s0;ChEBI145603;ChEBI147216;ChEBI147494;ChEBI147742_s0;ChEBI147758;ChEBI147970;ChEBI148051_s0;ChEBI148317;ChEBI151680;ChEBI152941;ChEBI152964;ChEBI153200;ChEBI155283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7570_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7570_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7570_s0.sdf