CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI705 (166)

Formula C₁₇H₂₆O₁₁

MW 406.39

InChIKey GTEDLLYKAJRTNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.28

logP -3.1784

PSA 175.37

MR 88.5278

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.17092

PM7_Total_Energy_ev -5687.03859

PM7_Electronic_Energy_ev -46744.10283

PM7_Dipole_Debye 2.9274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.878

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 378.74

PM7_COSMO_Volue_cubic_ang 450.74

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 9.878

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 2.5827511819116133

OPENEYE_Name methyl (1~{S},4~{a}~{S},6~{S},7~{S},7~{a}~{S})-6-hydroxy-7-(hydroxymethyl)-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate

SMILES C1=C(C2CC(C(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)CO)O)C(=O)OC

Canonical_SMILES OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3

InChI_3D 1S/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3/t6-,7+,9+,10-,11+,12-,13+,14-,16+,17+/m1/s1

AuxInfo 1/0/N:15,4,16,17,1,5,7,2,8,12,6,10,9,11,3,13,14,25,26,21,23,22,24,18,27,19,20,28/rA:54cCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2s4;s5;s6;s4s7;;s9;s9;s10;s6;s11;;s7;s12;d3;s1s13;s12s14;s8;s9;s10;s11;s16;s17;s3s15;s13s14;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;.868,-.4979,0;.8674,-1.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;1.7326,-2.9984,0;2.2871,2.2304,0;1.0237,6.2,0;.0011,-1.9974,0;0,1.0058,0;.4499,3.5458,0;4.5862,1.6733,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;1.8805,3.144,0;1.3584,7.1424,0;1.7332,-1.9984,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;1.8304,2.0271,0;2.7439,2.4337,0;.5526,6.3673,0;1.4949,6.0327,0;5.0617,1.5188,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;1.3832,3.1963,0;1.034,7.5229,0;

Duplicates ChEBI705

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI705.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI705.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI705.sdf

Formula	C₁₇H₂₆O₁₁
MW	406.39
InChIKey	GTEDLLYKAJRTNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.28
logP	-3.1784
PSA	175.37
MR	88.5278
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.17092
PM7_Total_Energy_ev	-5687.03859
PM7_Electronic_Energy_ev	-46744.10283
PM7_Dipole_Debye	2.9274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.878
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	378.74
PM7_COSMO_Volue_cubic_ang	450.74
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	9.878
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	2.5827511819116133
OPENEYE_Name	methyl (1~{S},4~{a}~{S},6~{S},7~{S},7~{a}~{S})-6-hydroxy-7-(hydroxymethyl)-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2CC(C(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)CO)O)C(=O)OC
Canonical_SMILES	OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3
InChI_3D	1S/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3/t6-,7+,9+,10-,11+,12-,13+,14-,16+,17+/m1/s1
AuxInfo	1/0/N:15,4,16,17,1,5,7,2,8,12,6,10,9,11,3,13,14,25,26,21,23,22,24,18,27,19,20,28/rA:54cCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2s4;s5;s6;s4s7;;s9;s9;s10;s6;s11;;s7;s12;d3;s1s13;s12s14;s8;s9;s10;s11;s16;s17;s3s15;s13s14;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;.868,-.4979,0;.8674,-1.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;1.7326,-2.9984,0;2.2871,2.2304,0;1.0237,6.2,0;.0011,-1.9974,0;0,1.0058,0;.4499,3.5458,0;4.5862,1.6733,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;1.8805,3.144,0;1.3584,7.1424,0;1.7332,-1.9984,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;1.8304,2.0271,0;2.7439,2.4337,0;.5526,6.3673,0;1.4949,6.0327,0;5.0617,1.5188,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;1.3832,3.1963,0;1.034,7.5229,0;
Duplicates	ChEBI705
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI705.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI705.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI705.sdf