CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181536 (97058)

Formula C₂₁H₃₈O₁₀

MW 450.53

InChIKey WYZMMUAUJZZQCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 10

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.84

logP -2.147

PSA 180.3

MR 107.999

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -470.56628

PM7_Total_Energy_ev -6046.13179

PM7_Electronic_Energy_ev -59878.4619

PM7_Dipole_Debye 5.38634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 393.21

PM7_COSMO_Volue_cubic_ang 539.23

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 10.758

PM7_Global_Hardness_ev 5.379

PM7_Global_Softness_ev 0.18590816136828406

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.34475

PM7_Electrophilicity_ev 1.9235360661833054

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},4~{a}~{S},5~{S},8~{S},8~{a}~{R})-5,8-dihydroxy-4~{a}-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-8-methyl-decalin-1-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1CC2(C(C(C1C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O)C(CCC2O)(C)O)CO

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@@](C)(O)CC[C@@H]3O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3

InChI_3D 1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20+,21+/m1/s1

AuxInfo 1/0/N:17,18,16,1,2,4,3,19,20,6,12,7,10,9,11,8,5,13,21,15,14,28,29,23,25,24,26,30,27,22,31/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5s6;;s9;s9;s10;s11;s3s5s7;s4s5;s15;;;s12;s14;s6s17s18;s12s13;s7;s9;s10;s11;s15;s19;s20;s21;s8s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:2.3821,6.5048,0;-.884,5.3188,0;1.3923,6.6779,0;-.5402,4.3737,0;1.091,4.9672,0;2.7247,5.5592,0;-.2386,6.0833,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7484,5.9127,0;.449,4.1932,0;.1051,3.2542,0;4.6156,4.8614,0;4.4923,3.4525,0;-2.5903,1.1954,0;.1482,7.5566,0;3.8496,4.2186,0;0,2.0104,0;-1.7534,6.9596,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.316,3.6948,0;-3.5748,1.0198,0;-.1947,8.4959,0;3.0835,3.5758,0;1.4725,3.1448,0;2.8745,6.5914,0;2.3819,7.0048,0;-1.2047,5.7024,0;-1.3173,5.0692,0;1.5631,7.1478,0;.9594,6.9281,0;-1.0328,4.2879,0;-.5422,3.8737,0;1.4139,5.349,0;3.1579,5.8089,0;-.0682,6.5534,0;2.5101,4.5362,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.3644,3.4262,0;.5746,3.0823,0;-.0669,2.7847,0;4.937,4.4783,0;4.2942,5.2444,0;4.9987,5.1827,0;4.8753,3.7739,0;4.1093,3.1311,0;4.8137,3.0695,0;-2.5025,.7032,0;-2.6781,1.6877,0;.6179,7.728,0;-.3214,7.3851,0;-1.753,7.4596,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.7485,3.9456,0;-3.7449,.5497,0;.1263,8.8793,0;3.1703,3.0834,0;

Duplicates ChEBI181536

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181536.sdf

Formula	C₂₁H₃₈O₁₀
MW	450.53
InChIKey	WYZMMUAUJZZQCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	10
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.84
logP	-2.147
PSA	180.3
MR	107.999
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-470.56628
PM7_Total_Energy_ev	-6046.13179
PM7_Electronic_Energy_ev	-59878.4619
PM7_Dipole_Debye	5.38634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	393.21
PM7_COSMO_Volue_cubic_ang	539.23
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	10.758
PM7_Global_Hardness_ev	5.379
PM7_Global_Softness_ev	0.18590816136828406
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.34475
PM7_Electrophilicity_ev	1.9235360661833054
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},4~{a}~{S},5~{S},8~{S},8~{a}~{R})-5,8-dihydroxy-4~{a}-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-8-methyl-decalin-1-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1CC2(C(C(C1C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O)C(CCC2O)(C)O)CO
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@@](C)(O)CC[C@@H]3O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3
InChI_3D	1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20+,21+/m1/s1
AuxInfo	1/0/N:17,18,16,1,2,4,3,19,20,6,12,7,10,9,11,8,5,13,21,15,14,28,29,23,25,24,26,30,27,22,31/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5s6;;s9;s9;s10;s11;s3s5s7;s4s5;s15;;;s12;s14;s6s17s18;s12s13;s7;s9;s10;s11;s15;s19;s20;s21;s8s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:2.3821,6.5048,0;-.884,5.3188,0;1.3923,6.6779,0;-.5402,4.3737,0;1.091,4.9672,0;2.7247,5.5592,0;-.2386,6.0833,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7484,5.9127,0;.449,4.1932,0;.1051,3.2542,0;4.6156,4.8614,0;4.4923,3.4525,0;-2.5903,1.1954,0;.1482,7.5566,0;3.8496,4.2186,0;0,2.0104,0;-1.7534,6.9596,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.316,3.6948,0;-3.5748,1.0198,0;-.1947,8.4959,0;3.0835,3.5758,0;1.4725,3.1448,0;2.8745,6.5914,0;2.3819,7.0048,0;-1.2047,5.7024,0;-1.3173,5.0692,0;1.5631,7.1478,0;.9594,6.9281,0;-1.0328,4.2879,0;-.5422,3.8737,0;1.4139,5.349,0;3.1579,5.8089,0;-.0682,6.5534,0;2.5101,4.5362,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.3644,3.4262,0;.5746,3.0823,0;-.0669,2.7847,0;4.937,4.4783,0;4.2942,5.2444,0;4.9987,5.1827,0;4.8753,3.7739,0;4.1093,3.1311,0;4.8137,3.0695,0;-2.5025,.7032,0;-2.6781,1.6877,0;.6179,7.728,0;-.3214,7.3851,0;-1.753,7.4596,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.7485,3.9456,0;-3.7449,.5497,0;.1263,8.8793,0;3.1703,3.0834,0;
Duplicates	ChEBI181536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181536.sdf