CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183358_s0 (98170)

Formula C₁₁H₂₀O₇

MW 264.27

InChIKey GKMKEUWZFLWKKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -2.2601

PSA 119.61

MR 60.42

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.3737

PM7_Total_Energy_ev -3687.45505

PM7_Electronic_Energy_ev -24402.28122

PM7_Dipole_Debye 4.24822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev 1.002

PM7_COSMO_Area_square_ang 287.55

PM7_COSMO_Volue_cubic_ang 314.3

PM7_Electron_Affinity_ev -1.002

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 11.127

PM7_Global_Hardness_ev 5.5635

PM7_Global_Softness_ev 0.17974296755639435

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.390875

PM7_Electrophilicity_ev 1.869981329199245

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

SMILES C=CC(C)(COC1C(C(C(C(O1)CO)O)O)O)O

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

InChI 1/C11H20O7/c1-3-11(2,16)5-17-10-9(15)8(14)7(13)6(4-12)18-10/h3,6-10,12-16H,1,4-5H2,2H3

InChI_3D 1S/C11H20O7/c1-3-11(2,16)5-17-10-9(15)8(14)7(13)6(4-12)18-10/h3,6-10,12-16H,1,4-5H2,2H3/t6-,7-,8+,9-,10-,11-/m1/s1

AuxInfo 1/0/N:1,8,2,9,10,6,4,3,5,7,11,16,14,13,15,17,18,12/rA:38cCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;s4;s5;;s6;;s2s8s10;s6s7;s3;s4;s5;s9;s11;s7s10;s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:.7965,5.6489,0;.9663,4.6634,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2504,5.2561,0;-1.4725,3.1448,0;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;2.843,3.972,0;1.2132,2.441,0;.3274,5.8218,0;1.1808,5.9688,0;.582,4.3435,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.7812,5.4289,0;2.4232,5.7252,0;2.7195,5.0832,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.2273,4.2919,0;

Duplicates ChEBI183358_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183358_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183358_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183358_s0.sdf

Formula	C₁₁H₂₀O₇
MW	264.27
InChIKey	GKMKEUWZFLWKKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-2.2601
PSA	119.61
MR	60.42
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.3737
PM7_Total_Energy_ev	-3687.45505
PM7_Electronic_Energy_ev	-24402.28122
PM7_Dipole_Debye	4.24822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	1.002
PM7_COSMO_Area_square_ang	287.55
PM7_COSMO_Volue_cubic_ang	314.3
PM7_Electron_Affinity_ev	-1.002
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	11.127
PM7_Global_Hardness_ev	5.5635
PM7_Global_Softness_ev	0.17974296755639435
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.390875
PM7_Electrophilicity_ev	1.869981329199245
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R})-2-hydroxy-2-methyl-but-3-enoxy]tetrahydropyran-3,4,5-triol
SMILES	C=CC(C)(COC1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@@](C=C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H20O7/c1-3-11(2,16)5-17-10-9(15)8(14)7(13)6(4-12)18-10/h3,6-10,12-16H,1,4-5H2,2H3
InChI_3D	1S/C11H20O7/c1-3-11(2,16)5-17-10-9(15)8(14)7(13)6(4-12)18-10/h3,6-10,12-16H,1,4-5H2,2H3/t6-,7-,8+,9-,10-,11-/m1/s1
AuxInfo	1/0/N:1,8,2,9,10,6,4,3,5,7,11,16,14,13,15,17,18,12/rA:38cCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;s4;s5;;s6;;s2s8s10;s6s7;s3;s4;s5;s9;s11;s7s10;s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:.7965,5.6489,0;.9663,4.6634,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2504,5.2561,0;-1.4725,3.1448,0;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;2.843,3.972,0;1.2132,2.441,0;.3274,5.8218,0;1.1808,5.9688,0;.582,4.3435,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.7812,5.4289,0;2.4232,5.7252,0;2.7195,5.0832,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.2273,4.2919,0;
Duplicates	ChEBI183358_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183358_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183358_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183358_s0.sdf