CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190276 (104372)

Formula C₃₂H₅₄O₁₆

MW 694.77

InChIKey QSTRBHATEJGVOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.59

logP -2.9959

PSA 257.68

MR 162.838

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -698.07947

PM7_Total_Energy_ev -9384.2983

PM7_Electronic_Energy_ev -103412.764

PM7_Dipole_Debye 2.6442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev 1.17

PM7_COSMO_Area_square_ang 636.38

PM7_COSMO_Volue_cubic_ang 810.36

PM7_Electron_Affinity_ev -1.17

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 10.58

PM7_Global_Hardness_ev 5.29

PM7_Global_Softness_ev 0.1890359168241966

PM7_Chemical_Potential_ev -4.12

PM7_Electronigativity_ev 4.12

PM7_Back_Donation_Energy_ev -1.3225

PM7_Electrophilicity_ev 1.6043856332703215

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

SMILES C1(=C)CC(CC2(C1CC(CC2)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)C)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)C[C@@H](C3)O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3

InChI_3D 1S/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,31+,32-/m1/s1

AuxInfo 1/0/N:2,27,28,26,4,5,3,6,7,29,30,31,8,1,10,11,9,19,20,15,14,13,12,16,17,18,21,22,23,32,24,25,44,45,39,38,37,36,40,41,42,43,47,33,46,35,34,48/E:(2,3)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s1s6;s4s6;s3s7;;;s12;s13;s12;s13;;s15;s14;s16;s17;s18;s5s7s9;s8s18;s24;;;s19;s20;s25;s10s27s28;s8s23;s20s21;s19s22;s12;s13;s14;s15;s16;s17;s18;s25;s29;s31;s11s21;s23s30;s22s32;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:.4905,5.2016,0;-.494,5.3769,0;.8281,4.2598,0;2.4304,7.5023,0;2.7739,6.5549,0;.7943,6.9107,0;2.4705,4.8484,0;-6.8703,1.1004,0;1.1332,5.9699,0;1.4406,7.6802,0;1.8182,4.0831,0;;-1.5416,10.3238,0;-.8675,.4975,0;-1.7243,9.3406,0;.8675,.4975,0;-.6007,10.6626,0;-5.3673,1.7101,0;-.9584,8.6896,0;-.8675,1.5027,0;.8675,1.5027,0;.1652,10.0117,0;-5.2976,.7126,0;2.1231,5.792,0;-6.3397,1.9499,0;1.7864,6.7336,0;2.9819,8.979,0;2.3872,10.2621,0;-2.3082,7.5759,0;-2.5903,1.1954,0;-7.9133,2.7155,0;2.043,9.3232,0;-6.2229,.3322,0;0,2.0104,0;-.0097,9.0219,0;1.1236,-1.3417,0;-1.8363,12.0488,0;-1.4629,-1.1481,0;-3.3638,9.9526,0;2.5912,.7997,0;.7458,11.7804,0;-5.1267,3.4434,0;-5.9993,2.8902,0;-3.0795,6.9394,0;-8.8125,3.153,0;1.2132,2.441,0;-3.5748,1.0198,0;1.1041,9.6674,0;-.6642,5.847,0;-.816,4.9944,0;.3354,4.1749,0;.8267,3.7598,0;2.923,7.5881,0;2.4317,8.0023,0;3.093,6.17,0;3.2078,6.8034,0;.4734,7.2942,0;.3607,6.6617,0;2.7904,4.4641,0;2.9036,5.0983,0;-7.2171,.7402,0;-7.2645,1.4079,0;1.3038,5.4999,0;1.0079,7.9308,0;2.2498,3.8306,0;-.321,-.3833,0;-2.0416,10.3274,0;-1.36,.5838,0;-1.9775,8.9094,0;1.0376,.0273,0;-.8489,11.0967,0;-4.8676,1.693,0;-.7128,8.2541,0;-1.0404,1.9719,0;1.3597,1.4149,0;.4171,10.4436,0;-5.1579,.2325,0;1.3156,6.5653,0;2.2572,6.9019,0;1.6181,7.2044,0;3.154,9.4484,0;2.8097,8.5095,0;3.4513,8.8069,0;2.8567,10.09,0;1.9178,10.4342,0;2.5593,10.7315,0;-2.6264,7.9615,0;-1.99,7.1902,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.132,2.2659,0;-7.6945,3.1651,0;.9521,-1.8113,0;-2.3052,12.2223,0;-1.9551,-1.2359,0;-3.7495,9.6344,0;2.9122,.4164,0;.6616,12.2732,0;-4.6634,3.6315,0;-6.3214,3.2726,0;-3.5479,7.1143,0;-9.2267,2.873,0;

Duplicates ChEBI190276

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190276.sdf

Formula	C₃₂H₅₄O₁₆
MW	694.77
InChIKey	QSTRBHATEJGVOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.59
logP	-2.9959
PSA	257.68
MR	162.838
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-698.07947
PM7_Total_Energy_ev	-9384.2983
PM7_Electronic_Energy_ev	-103412.764
PM7_Dipole_Debye	2.6442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	1.17
PM7_COSMO_Area_square_ang	636.38
PM7_COSMO_Volue_cubic_ang	810.36
PM7_Electron_Affinity_ev	-1.17
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	10.58
PM7_Global_Hardness_ev	5.29
PM7_Global_Softness_ev	0.1890359168241966
PM7_Chemical_Potential_ev	-4.12
PM7_Electronigativity_ev	4.12
PM7_Back_Donation_Energy_ev	-1.3225
PM7_Electrophilicity_ev	1.6043856332703215
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1-[(2~{R},4~{a}~{S},6~{S},8~{a}~{S})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4~{a}-methyl-8-methylene-decalin-2-yl]-1-methyl-ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(=C)CC(CC2(C1CC(CC2)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)C)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)C[C@@H](C3)O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3
InChI_3D	1S/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,31+,32-/m1/s1
AuxInfo	1/0/N:2,27,28,26,4,5,3,6,7,29,30,31,8,1,10,11,9,19,20,15,14,13,12,16,17,18,21,22,23,32,24,25,44,45,39,38,37,36,40,41,42,43,47,33,46,35,34,48/E:(2,3)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s1s6;s4s6;s3s7;;;s12;s13;s12;s13;;s15;s14;s16;s17;s18;s5s7s9;s8s18;s24;;;s19;s20;s25;s10s27s28;s8s23;s20s21;s19s22;s12;s13;s14;s15;s16;s17;s18;s25;s29;s31;s11s21;s23s30;s22s32;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:.4905,5.2016,0;-.494,5.3769,0;.8281,4.2598,0;2.4304,7.5023,0;2.7739,6.5549,0;.7943,6.9107,0;2.4705,4.8484,0;-6.8703,1.1004,0;1.1332,5.9699,0;1.4406,7.6802,0;1.8182,4.0831,0;;-1.5416,10.3238,0;-.8675,.4975,0;-1.7243,9.3406,0;.8675,.4975,0;-.6007,10.6626,0;-5.3673,1.7101,0;-.9584,8.6896,0;-.8675,1.5027,0;.8675,1.5027,0;.1652,10.0117,0;-5.2976,.7126,0;2.1231,5.792,0;-6.3397,1.9499,0;1.7864,6.7336,0;2.9819,8.979,0;2.3872,10.2621,0;-2.3082,7.5759,0;-2.5903,1.1954,0;-7.9133,2.7155,0;2.043,9.3232,0;-6.2229,.3322,0;0,2.0104,0;-.0097,9.0219,0;1.1236,-1.3417,0;-1.8363,12.0488,0;-1.4629,-1.1481,0;-3.3638,9.9526,0;2.5912,.7997,0;.7458,11.7804,0;-5.1267,3.4434,0;-5.9993,2.8902,0;-3.0795,6.9394,0;-8.8125,3.153,0;1.2132,2.441,0;-3.5748,1.0198,0;1.1041,9.6674,0;-.6642,5.847,0;-.816,4.9944,0;.3354,4.1749,0;.8267,3.7598,0;2.923,7.5881,0;2.4317,8.0023,0;3.093,6.17,0;3.2078,6.8034,0;.4734,7.2942,0;.3607,6.6617,0;2.7904,4.4641,0;2.9036,5.0983,0;-7.2171,.7402,0;-7.2645,1.4079,0;1.3038,5.4999,0;1.0079,7.9308,0;2.2498,3.8306,0;-.321,-.3833,0;-2.0416,10.3274,0;-1.36,.5838,0;-1.9775,8.9094,0;1.0376,.0273,0;-.8489,11.0967,0;-4.8676,1.693,0;-.7128,8.2541,0;-1.0404,1.9719,0;1.3597,1.4149,0;.4171,10.4436,0;-5.1579,.2325,0;1.3156,6.5653,0;2.2572,6.9019,0;1.6181,7.2044,0;3.154,9.4484,0;2.8097,8.5095,0;3.4513,8.8069,0;2.8567,10.09,0;1.9178,10.4342,0;2.5593,10.7315,0;-2.6264,7.9615,0;-1.99,7.1902,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.132,2.2659,0;-7.6945,3.1651,0;.9521,-1.8113,0;-2.3052,12.2223,0;-1.9551,-1.2359,0;-3.7495,9.6344,0;2.9122,.4164,0;.6616,12.2732,0;-4.6634,3.6315,0;-6.3214,3.2726,0;-3.5479,7.1143,0;-9.2267,2.873,0;
Duplicates	ChEBI190276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190276.sdf