CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182559_s0 (97616)

Formula C₁₃H₂₂O₆

MW 274.31

InChIKey MPUKHERSKPLKHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 0.0456

PSA 93.06

MR 67.3846

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.5067

PM7_Total_Energy_ev -3666.3047

PM7_Electronic_Energy_ev -24174.41188

PM7_Dipole_Debye 4.93002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev 0.758

PM7_COSMO_Area_square_ang 313.51

PM7_COSMO_Volue_cubic_ang 341.87

PM7_Electron_Affinity_ev -0.758

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 10.839

PM7_Global_Hardness_ev 5.4195

PM7_Global_Softness_ev 0.1845188670541563

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.354875

PM7_Electrophilicity_ev 2.004758949165052

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] (2~{R})-2-[(2~{S},5~{S})-5-acetonyltetrahydrofuran-2-yl]propanoate

SMILES C(=O)(C)CC1CCC(O1)C(C(=O)OCC(CO)O)C

Canonical_SMILES C[C@@H](C(=O)OC[C@H](CO)O)[C@@H]1CC[C@H](O1)CC(=O)C

InChI 1/C13H22O6/c1-8(15)5-11-3-4-12(19-11)9(2)13(17)18-7-10(16)6-14/h9-12,14,16H,3-7H2,1-2H3

InChI_3D 1S/C13H22O6/c1-8(15)5-11-3-4-12(19-11)9(2)13(17)18-7-10(16)6-14/h9-12,14,16H,3-7H2,1-2H3/t9-,10+,11+,12+/m1/s1

AuxInfo 1/0/N:7,8,3,4,9,10,11,1,12,13,5,6,2,17,14,18,15,19,16/rA:41cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;;s1s5;;;s2s6s8;s10s11;d1;d2;s5s6;s10;s13;s2s11;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s18;/rC:-1.309,2.6824,0;3.0554,1.9655,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.8102,3.5492,0;1.3244,2.9673,0;-.8077,1.8171,0;6.5184,.9618,0;4.7875,1.9636,0;2.1899,2.4664,0;5.6529,1.4627,0;-2.309,2.681,0;3.0543,.9655,0;.5008,1.5426,0;7.3839,.4609,0;5.152,.5972,0;3.922,2.4646,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.2436,3.7985,0;-.3768,3.2998,0;-.5608,3.9825,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;-.3751,2.0677,0;-1.2404,1.5665,0;6.7689,1.3946,0;6.268,.5291,0;4.537,1.5309,0;5.0379,2.3964,0;2.4404,2.8992,0;5.9034,1.8955,0;7.8172,.7104,0;5.4016,.164,0;

Duplicates ChEBI182559_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182559_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182559_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182559_s0.sdf

Formula	C₁₃H₂₂O₆
MW	274.31
InChIKey	MPUKHERSKPLKHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	0.0456
PSA	93.06
MR	67.3846
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.5067
PM7_Total_Energy_ev	-3666.3047
PM7_Electronic_Energy_ev	-24174.41188
PM7_Dipole_Debye	4.93002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	0.758
PM7_COSMO_Area_square_ang	313.51
PM7_COSMO_Volue_cubic_ang	341.87
PM7_Electron_Affinity_ev	-0.758
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	10.839
PM7_Global_Hardness_ev	5.4195
PM7_Global_Softness_ev	0.1845188670541563
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.354875
PM7_Electrophilicity_ev	2.004758949165052
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] (2~{R})-2-[(2~{S},5~{S})-5-acetonyltetrahydrofuran-2-yl]propanoate
SMILES	C(=O)(C)CC1CCC(O1)C(C(=O)OCC(CO)O)C
Canonical_SMILES	C[C@@H](C(=O)OC[C@H](CO)O)[C@@H]1CC[C@H](O1)CC(=O)C
InChI	1/C13H22O6/c1-8(15)5-11-3-4-12(19-11)9(2)13(17)18-7-10(16)6-14/h9-12,14,16H,3-7H2,1-2H3
InChI_3D	1S/C13H22O6/c1-8(15)5-11-3-4-12(19-11)9(2)13(17)18-7-10(16)6-14/h9-12,14,16H,3-7H2,1-2H3/t9-,10+,11+,12+/m1/s1
AuxInfo	1/0/N:7,8,3,4,9,10,11,1,12,13,5,6,2,17,14,18,15,19,16/rA:41cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;;s1s5;;;s2s6s8;s10s11;d1;d2;s5s6;s10;s13;s2s11;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s18;/rC:-1.309,2.6824,0;3.0554,1.9655,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.8102,3.5492,0;1.3244,2.9673,0;-.8077,1.8171,0;6.5184,.9618,0;4.7875,1.9636,0;2.1899,2.4664,0;5.6529,1.4627,0;-2.309,2.681,0;3.0543,.9655,0;.5008,1.5426,0;7.3839,.4609,0;5.152,.5972,0;3.922,2.4646,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.2436,3.7985,0;-.3768,3.2998,0;-.5608,3.9825,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;-.3751,2.0677,0;-1.2404,1.5665,0;6.7689,1.3946,0;6.268,.5291,0;4.537,1.5309,0;5.0379,2.3964,0;2.4404,2.8992,0;5.9034,1.8955,0;7.8172,.7104,0;5.4016,.164,0;
Duplicates	ChEBI182559_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182559_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182559_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182559_s0.sdf