CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16432_s0 (5641)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey DKXNBNKWCZZMJT-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 -4.34

logP -5.5546

PSA 197.37

MR 69.3484

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.45161

PM7_Total_Energy_ev -5018.40181

PM7_Electronic_Energy_ev -37123.9106

PM7_Dipole_Debye 9.12146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev 0.305

PM7_COSMO_Area_square_ang 321.95

PM7_COSMO_Volue_cubic_ang 385.78

PM7_Electron_Affinity_ev -0.305

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 10.12

PM7_Global_Hardness_ev 5.06

PM7_Global_Softness_ev 0.1976284584980237

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.265

PM7_Electrophilicity_ev 2.2341921936758893

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

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

Canonical_SMILES OC[C@@H]([C@H]([C@@H]([C@@H](C=O)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/h1,4-12,14-21H,2-3H2

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/h1,4-12,14-21H,2-3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12+/m1/s1

AuxInfo 1/0/N:1,8,7,9,10,5,11,3,2,4,12,6,13,19,18,20,21,22,16,15,17,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;d1;s5s6;s2;s3;s4;s7;s8;s9;s10;s11;s6s12;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:-1.2561,4.4165,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.4356,2.688,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-2.0247,3.7768,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;4.3739,2.3422,0;-.6635,3.1325,0;2.1516,2.0953,0;.9663,4.6634,0;1.2132,2.441,0;-1.341,4.9093,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.6085,3.1571,0;3.2628,2.2188,0;-.1449,4.54,0;2.6701,3.5028,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;4.7582,2.6621,0;-1.1562,3.0476,0;2.4714,1.711,0;.6464,5.0477,0;

Duplicates ChEBI16432_s0;ChEBI47938;ChEBI47939;ChEBI156273_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16432_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16432_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16432_s0.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	DKXNBNKWCZZMJT-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	-4.34
logP	-5.5546
PSA	197.37
MR	69.3484
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.45161
PM7_Total_Energy_ev	-5018.40181
PM7_Electronic_Energy_ev	-37123.9106
PM7_Dipole_Debye	9.12146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	0.305
PM7_COSMO_Area_square_ang	321.95
PM7_COSMO_Volue_cubic_ang	385.78
PM7_Electron_Affinity_ev	-0.305
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	10.12
PM7_Global_Hardness_ev	5.06
PM7_Global_Softness_ev	0.1976284584980237
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.265
PM7_Electrophilicity_ev	2.2341921936758893
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S})-2,3,5,6-tetrahydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
Canonical_SMILES	OC[C@@H]([C@H]([C@@H]([C@@H](C=O)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/h1,4-12,14-21H,2-3H2
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/h1,4-12,14-21H,2-3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12+/m1/s1
AuxInfo	1/0/N:1,8,7,9,10,5,11,3,2,4,12,6,13,19,18,20,21,22,16,15,17,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;d1;s5s6;s2;s3;s4;s7;s8;s9;s10;s11;s6s12;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:-1.2561,4.4165,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.4356,2.688,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-2.0247,3.7768,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;4.3739,2.3422,0;-.6635,3.1325,0;2.1516,2.0953,0;.9663,4.6634,0;1.2132,2.441,0;-1.341,4.9093,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.6085,3.1571,0;3.2628,2.2188,0;-.1449,4.54,0;2.6701,3.5028,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;4.7582,2.6621,0;-1.1562,3.0476,0;2.4714,1.711,0;.6464,5.0477,0;
Duplicates	ChEBI16432_s0;ChEBI47938;ChEBI47939;ChEBI156273_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16432_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16432_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16432_s0.sdf