CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5954 (2581)

Formula C₁₇H₂₆O₁₁

MW 406.39

InChIKey RWMXKBUPLSNIJL-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 11

Unbranched_Chain 2

Chiral_Centers 9

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 -2.73

logP -2.8918

PSA 175.37

MR 88.6038

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.54934

PM7_Total_Energy_ev -5687.20747

PM7_Electronic_Energy_ev -47502.77759

PM7_Dipole_Debye 4.3846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 365.62

PM7_COSMO_Volue_cubic_ang 449.84

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.7275429411764707

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

SMILES C1=C(C2(CCC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)(C)O)O)C(=O)OC

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3

InChI_3D 1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1

AuxInfo 1/0/N:15,16,5,4,17,1,2,10,8,7,9,6,3,12,11,14,13,26,22,21,23,18,25,24,27,19,20,28/rA:54cCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s7;s7;s8;s6;s9;s2s4s6;s5s6;s14;;s10;d3;s1s11;s10s12;s7;s8;s9;s13;s14;s17;s3s16;s11s12;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;.868,-.4979,0;.8674,-1.4979,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;-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;1.736,-.0013,0;2.6938,1.3168,0;2.2871,2.2304,0;1.7326,-2.9984,0;2.1644,4.2639,0;.0011,-1.9974,0;0,1.0058,0;.4499,3.5458,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;2.545,.5864,0;4.2093,2.1918,0;3.1509,4.1,0;1.7332,-1.9984,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.6054,5.0221,0;1.1901,1.8961,0;-.7404,2.659,0;1.8304,2.0271,0;2.7439,2.4337,0;2.0838,2.6872,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;2.2464,4.7572,0;2.0824,3.7707,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;2.4928,1.0837,0;4.2093,2.6918,0;3.4685,4.4861,0;

Duplicates ChEBI5954

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5954.sdf

Formula	C₁₇H₂₆O₁₁
MW	406.39
InChIKey	RWMXKBUPLSNIJL-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	11
Unbranched_Chain	2
Chiral_Centers	9
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	-2.73
logP	-2.8918
PSA	175.37
MR	88.6038
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.54934
PM7_Total_Energy_ev	-5687.20747
PM7_Electronic_Energy_ev	-47502.77759
PM7_Dipole_Debye	4.3846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	365.62
PM7_COSMO_Volue_cubic_ang	449.84
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.7275429411764707
OPENEYE_Name	methyl (1~{S},4~{a}~{R},7~{S},7~{a}~{R})-4~{a},7-dihydroxy-7-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2(CCC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)(C)O)O)C(=O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3
InChI_3D	1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1
AuxInfo	1/0/N:15,16,5,4,17,1,2,10,8,7,9,6,3,12,11,14,13,26,22,21,23,18,25,24,27,19,20,28/rA:54cCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s7;s7;s8;s6;s9;s2s4s6;s5s6;s14;;s10;d3;s1s11;s10s12;s7;s8;s9;s13;s14;s17;s3s16;s11s12;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;.868,-.4979,0;.8674,-1.4979,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;-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;1.736,-.0013,0;2.6938,1.3168,0;2.2871,2.2304,0;1.7326,-2.9984,0;2.1644,4.2639,0;.0011,-1.9974,0;0,1.0058,0;.4499,3.5458,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;2.545,.5864,0;4.2093,2.1918,0;3.1509,4.1,0;1.7332,-1.9984,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.6054,5.0221,0;1.1901,1.8961,0;-.7404,2.659,0;1.8304,2.0271,0;2.7439,2.4337,0;2.0838,2.6872,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;2.2464,4.7572,0;2.0824,3.7707,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;2.4928,1.0837,0;4.2093,2.6918,0;3.4685,4.4861,0;
Duplicates	ChEBI5954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5954.sdf