CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32528_t1 (10317)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey YGEHCIVVZVBCLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.68

logP -5.5546

PSA 197.37

MR 69.3484

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.79324

PM7_Total_Energy_ev -5018.57201

PM7_Electronic_Energy_ev -37753.92971

PM7_Dipole_Debye 5.02033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.128

PM7_LUMO_Energy_ev 0.071

PM7_COSMO_Area_square_ang 314.14

PM7_COSMO_Volue_cubic_ang 375.85

PM7_Electron_Affinity_ev -0.071

PM7_Ionization_Energy_ev 10.128

PM7_Energy_Gap_ev 10.199

PM7_Global_Hardness_ev 5.0995

PM7_Global_Softness_ev 0.19609765663300324

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.274875

PM7_Electrophilicity_ev 2.4792442641435435

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

SMILES C(C=O)(C(C(C(CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O

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

InChI 1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2

InChI_3D 1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/0/N:9,7,8,11,1,5,12,3,2,4,10,6,20,18,19,21,13,22,16,15,17,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;;s1;s9;s10s11;s1;s5s6;s2;s3;s4;d7;s8;s9;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;/rC:2.4973,3.0337,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4356,2.688,0;-2.5903,1.1954,0;-1.2561,4.4165,0;1.5589,3.3794,0;-.3178,4.0708,0;.6206,3.7251,0;2.843,3.972,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.2042,3.3277,0;-3.5748,1.0198,0;-2.1944,4.7622,0;-.6635,3.1325,0;.9663,4.6634,0;1.2132,2.441,0;2.3244,2.5645,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.5205,2.1952,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0832,4.8857,0;-1.4289,3.9474,0;1.7318,3.8486,0;-.1449,4.54,0;.4477,3.2559,0;3.3357,4.0569,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-2.2793,5.255,0;-1.1562,3.0476,0;1.459,4.7483,0;

Duplicates ChEBI32528_t1;ChEBI156272;ChEBI183881

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t1.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	YGEHCIVVZVBCLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.68
logP	-5.5546
PSA	197.37
MR	69.3484
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.79324
PM7_Total_Energy_ev	-5018.57201
PM7_Electronic_Energy_ev	-37753.92971
PM7_Dipole_Debye	5.02033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.128
PM7_LUMO_Energy_ev	0.071
PM7_COSMO_Area_square_ang	314.14
PM7_COSMO_Volue_cubic_ang	375.85
PM7_Electron_Affinity_ev	-0.071
PM7_Ionization_Energy_ev	10.128
PM7_Energy_Gap_ev	10.199
PM7_Global_Hardness_ev	5.0995
PM7_Global_Softness_ev	0.19609765663300324
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.274875
PM7_Electrophilicity_ev	2.4792442641435435
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,4,5,6-tetrahydroxy-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal
SMILES	C(C=O)(C(C(C(CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2
InChI_3D	1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/0/N:9,7,8,11,1,5,12,3,2,4,10,6,20,18,19,21,13,22,16,15,17,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;;s1;s9;s10s11;s1;s5s6;s2;s3;s4;d7;s8;s9;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;/rC:2.4973,3.0337,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4356,2.688,0;-2.5903,1.1954,0;-1.2561,4.4165,0;1.5589,3.3794,0;-.3178,4.0708,0;.6206,3.7251,0;2.843,3.972,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.2042,3.3277,0;-3.5748,1.0198,0;-2.1944,4.7622,0;-.6635,3.1325,0;.9663,4.6634,0;1.2132,2.441,0;2.3244,2.5645,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.5205,2.1952,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0832,4.8857,0;-1.4289,3.9474,0;1.7318,3.8486,0;-.1449,4.54,0;.4477,3.2559,0;3.3357,4.0569,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-2.2793,5.255,0;-1.1562,3.0476,0;1.459,4.7483,0;
Duplicates	ChEBI32528_t1;ChEBI156272;ChEBI183881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t1.sdf