CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183372_s0 (98184)

Formula C₁₁H₂₂O₆

MW 250.29

InChIKey DMALNKYCYUUBGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP -1.151

PSA 99.38

MR 59.6942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.06979

PM7_Total_Energy_ev -3420.05387

PM7_Electronic_Energy_ev -22958.88458

PM7_Dipole_Debye 1.43033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.346

PM7_LUMO_Energy_ev 1.178

PM7_COSMO_Area_square_ang 275.16

PM7_COSMO_Volue_cubic_ang 313.6

PM7_Electron_Affinity_ev -1.178

PM7_Ionization_Energy_ev 10.346

PM7_Energy_Gap_ev 11.524

PM7_Global_Hardness_ev 5.762

PM7_Global_Softness_ev 0.17355085039916696

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.4405

PM7_Electrophilicity_ev 1.8234168691426589

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

SMILES C1(C(C(OC(C1O)OCC(C)CC)CO)O)O

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

InChI 1/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3

InChI_3D 1S/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1

AuxInfo 1/0/N:6,7,9,8,10,11,4,2,1,3,5,16,14,13,15,17,12/rA:39cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s6;;s7s9s10;s4s5;s1;s2;s3;s8;s5s10;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5961,6.1944,0;2.843,3.972,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;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;3.0652,6.0215,0;2.1269,6.3673,0;2.7689,6.6636,0;2.6701,3.5028,0;3.0158,4.4412,0;3.3122,3.7991,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7195,5.0832,0;1.7812,5.4289,0;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI183372_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183372_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183372_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183372_s0.sdf

Formula	C₁₁H₂₂O₆
MW	250.29
InChIKey	DMALNKYCYUUBGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	-1.151
PSA	99.38
MR	59.6942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.06979
PM7_Total_Energy_ev	-3420.05387
PM7_Electronic_Energy_ev	-22958.88458
PM7_Dipole_Debye	1.43033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.346
PM7_LUMO_Energy_ev	1.178
PM7_COSMO_Area_square_ang	275.16
PM7_COSMO_Volue_cubic_ang	313.6
PM7_Electron_Affinity_ev	-1.178
PM7_Ionization_Energy_ev	10.346
PM7_Energy_Gap_ev	11.524
PM7_Global_Hardness_ev	5.762
PM7_Global_Softness_ev	0.17355085039916696
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.4405
PM7_Electrophilicity_ev	1.8234168691426589
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R})-2-methylbutoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCC(C)CC)CO)O)O
Canonical_SMILES	CC[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3
InChI_3D	1S/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1
AuxInfo	1/0/N:6,7,9,8,10,11,4,2,1,3,5,16,14,13,15,17,12/rA:39cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s6;;s7s9s10;s4s5;s1;s2;s3;s8;s5s10;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5961,6.1944,0;2.843,3.972,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;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;3.0652,6.0215,0;2.1269,6.3673,0;2.7689,6.6636,0;2.6701,3.5028,0;3.0158,4.4412,0;3.3122,3.7991,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7195,5.0832,0;1.7812,5.4289,0;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI183372_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183372_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183372_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183372_s0.sdf