CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182526_t0 (97591)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey RJPPRBMGVWEZRR-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 8

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 -4.29

logP -5.553

PSA 197.37

MR 69.3484

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.3069

PM7_Total_Energy_ev -5018.90266

PM7_Electronic_Energy_ev -37268.80894

PM7_Dipole_Debye 6.45567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.13

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 314.11

PM7_COSMO_Volue_cubic_ang 377.69

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 10.13

PM7_Energy_Gap_ev 10.189

PM7_Global_Hardness_ev 5.0945

PM7_Global_Softness_ev 0.19629011679261948

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.273625

PM7_Electrophilicity_ev 2.4885916429482777

OPENEYE_Name (3~{S},4~{R},5~{R})-1,3,4,5-tetrahydroxy-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one

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

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

InChI 1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2

InChI_3D 1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1

AuxInfo 1/0/N:7,8,9,1,11,5,10,12,3,2,4,6,18,19,13,21,20,22,16,15,17,23,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;;s1;s9;s10s11;d1;s5s6;s2;s3;s4;s7;s8;s10;s11;s12;s6s9;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:2.9418,7.1327,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9273,7.3025,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.5961,6.1944,0;1.9046,4.3177,0;2.2504,5.2561,0;2.302,7.9013,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.9128,7.4723,0;-1.8182,4.0831,0;1.6577,6.5401,0;.9663,4.6634,0;3.1887,4.9103,0;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;3.8424,7.7953,0;4.0122,6.8098,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;3.0652,6.0215,0;2.3738,4.1449,0;1.7812,5.4289,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.0856,7.9415,0;-2.311,4.168,0;1.5728,7.0329,0;.582,4.3435,0;3.573,5.2302,0;

Duplicates ChEBI182526_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182526_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182526_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182526_t0.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	RJPPRBMGVWEZRR-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	8
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	-4.29
logP	-5.553
PSA	197.37
MR	69.3484
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.3069
PM7_Total_Energy_ev	-5018.90266
PM7_Electronic_Energy_ev	-37268.80894
PM7_Dipole_Debye	6.45567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.13
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	314.11
PM7_COSMO_Volue_cubic_ang	377.69
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	10.13
PM7_Energy_Gap_ev	10.189
PM7_Global_Hardness_ev	5.0945
PM7_Global_Softness_ev	0.19629011679261948
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.273625
PM7_Electrophilicity_ev	2.4885916429482777
OPENEYE_Name	(3~{S},4~{R},5~{R})-1,3,4,5-tetrahydroxy-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one
SMILES	C(=O)(CO)C(C(C(COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Canonical_SMILES	OCC(=O)[C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI	1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2
InChI_3D	1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1
AuxInfo	1/0/N:7,8,9,1,11,5,10,12,3,2,4,6,18,19,13,21,20,22,16,15,17,23,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;;s1;s9;s10s11;d1;s5s6;s2;s3;s4;s7;s8;s10;s11;s12;s6s9;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:2.9418,7.1327,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9273,7.3025,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.5961,6.1944,0;1.9046,4.3177,0;2.2504,5.2561,0;2.302,7.9013,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.9128,7.4723,0;-1.8182,4.0831,0;1.6577,6.5401,0;.9663,4.6634,0;3.1887,4.9103,0;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;3.8424,7.7953,0;4.0122,6.8098,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;3.0652,6.0215,0;2.3738,4.1449,0;1.7812,5.4289,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.0856,7.9415,0;-2.311,4.168,0;1.5728,7.0329,0;.582,4.3435,0;3.573,5.2302,0;
Duplicates	ChEBI182526_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182526_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182526_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182526_t0.sdf