CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177717 (93977)

Formula C₄₀H₆₂O₁₉

MW 846.92

InChIKey UVGUPMLLGBCFEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 59

Number_Rings 2

Number_Bonds 122

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 19

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 5.82

logP 2.9874

PSA 238.09

MR 203.739

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -908.11839

PM7_Total_Energy_ev -11364.568

PM7_Electronic_Energy_ev -159091.98563

PM7_Dipole_Debye 0.89663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.28

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 680.82

PM7_COSMO_Volue_cubic_ang 1051.02

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 10.28

PM7_Energy_Gap_ev 11.005

PM7_Global_Hardness_ev 5.5025

PM7_Global_Softness_ev 0.18173557473875512

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.375625

PM7_Electrophilicity_ev 2.074012380736029

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S})-5-(acetoxymethyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(acetoxymethyl)-3,4,5-tris(2-methylpropanoyloxy)tetrahydropyran-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate

SMILES C(=O)(C)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C

Canonical_SMILES CC(=O)OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C(C)C

InChI 1/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3

InChI_3D 1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1

AuxInfo 1/0/N:30,31,22,23,24,25,20,21,26,27,28,29,18,19,32,33,34,40,36,37,35,38,39,1,2,14,15,10,11,9,12,13,8,4,5,3,6,7,16,17,41,42,48,44,45,43,46,47,56,57,58,49,52,53,51,54,55,50,59/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10;s11;s12;s13;s1;s2;;;;;;;;;;;;;s14;s15;s17;s3s20s21;s4s22s23;s5s24s25;s6s26s27;s7s28s29;s8s30s31;d1;d2;d3;d4;d5;d6;d7;d8;s14s16;s15s17;s3s9;s4s10;s5s11;s6s12;s7s13;s1s32;s8s33;s2s34;s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;/rC:-4.2191,1.7846,0;4.8575,2.7223,0;.7807,-2.281,0;-2.1922,-.6184,0;-1.8442,5.0948,0;2.4945,-.0965,0;1.231,2.0178,0;.6975,8.2737,0;;-.8675,.4975,0;.5206,4.6254,0;.8675,.4975,0;.5882,3.6262,0;-.8675,1.5027,0;1.4495,4.9955,0;.8675,1.5027,0;1.5589,3.3794,0;-5.2035,1.609,0;5.7549,2.281,0;.656,-3.6897,0;2.0647,-3.8144,0;-3.4727,-1.2186,0;-2.8726,-2.4991,0;-2.6589,3.9388,0;-3.0002,5.9095,0;3.3068,1.0612,0;3.6522,-.9087,0;2.0778,.8851,0;.0983,1.171,0;1.1148,9.625,0;-.6537,8.691,0;-2.5903,1.1954,0;.6322,6.5429,0;3.1293,2.6071,0;1.4227,-3.0477,0;-2.5324,-1.5588,0;-2.8295,4.9242,0;3.4795,.0762,0;1.088,1.028,0;.2305,9.158,0;-3.8789,2.725,0;4.791,3.7201,0;-.2043,-2.4537,0;-2.8364,.1464,0;-1.4993,6.0334,0;2.1516,-1.0358,0;2.1596,2.3888,0;1.6968,8.2361,0;0,2.0104,0;2.0935,4.2299,0;1.1236,-1.3417,0;-1.2077,-.4429,0;-1.2038,4.3268,0;1.8525,.6702,0;.4453,2.6364,0;-3.5748,1.0198,0;.1652,7.4272,0;4.0267,2.1658,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;.3846,5.1065,0;1.0376,.0273,0;.0886,3.6451,0;-1.0404,1.9719,0;1.8642,5.2748,0;1.3597,1.4149,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-5.6958,1.5212,0;5.9755,2.7297,0;5.5342,1.8323,0;6.2036,2.0604,0;.9771,-4.0731,0;.2727,-4.0108,0;.335,-3.3064,0;1.6814,-4.1354,0;2.3858,-4.1977,0;2.4481,-3.4933,0;-3.6428,-1.6887,0;-3.3026,-.7484,0;-3.9429,-1.0485,0;-3.3428,-2.329,0;-2.4024,-2.6692,0;-3.0427,-2.9693,0;-3.1516,3.8535,0;-2.1662,4.0241,0;-2.5736,3.4462,0;-3.4928,5.8242,0;-2.5075,5.9948,0;-3.0855,6.4022,0;3.7993,1.1475,0;2.8143,.9749,0;3.2205,1.5537,0;4.1447,-.8224,0;3.1597,-.9951,0;3.7385,-1.4012,0;2.1492,1.38,0;2.0063,.3902,0;2.5726,.8136,0;.0268,.6761,0;.1698,1.6658,0;-.3966,1.2424,0;.8813,10.0671,0;1.3483,9.1829,0;1.5569,9.8585,0;-.8872,9.1331,0;-.4202,8.2489,0;-1.0959,8.4575,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.0744,6.7764,0;.1901,6.3094,0;3.35,3.0558,0;2.9087,2.1584,0;1.806,-2.7267,0;-2.0622,-1.7289,0;-3.3222,4.8389,0;3.972,.1626,0;1.0166,.5332,0;-.003,9.6001,0;

Duplicates ChEBI177717

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177717.sdf

Formula	C₄₀H₆₂O₁₉
MW	846.92
InChIKey	UVGUPMLLGBCFEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	59
Number_Rings	2
Number_Bonds	122
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	19
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	5.82
logP	2.9874
PSA	238.09
MR	203.739
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-908.11839
PM7_Total_Energy_ev	-11364.568
PM7_Electronic_Energy_ev	-159091.98563
PM7_Dipole_Debye	0.89663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.28
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	680.82
PM7_COSMO_Volue_cubic_ang	1051.02
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	10.28
PM7_Energy_Gap_ev	11.005
PM7_Global_Hardness_ev	5.5025
PM7_Global_Softness_ev	0.18173557473875512
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.375625
PM7_Electrophilicity_ev	2.074012380736029
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S})-5-(acetoxymethyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(acetoxymethyl)-3,4,5-tris(2-methylpropanoyloxy)tetrahydropyran-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate
SMILES	C(=O)(C)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
Canonical_SMILES	CC(=O)OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C(C)C
InChI	1/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3
InChI_3D	1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1
AuxInfo	1/0/N:30,31,22,23,24,25,20,21,26,27,28,29,18,19,32,33,34,40,36,37,35,38,39,1,2,14,15,10,11,9,12,13,8,4,5,3,6,7,16,17,41,42,48,44,45,43,46,47,56,57,58,49,52,53,51,54,55,50,59/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10;s11;s12;s13;s1;s2;;;;;;;;;;;;;s14;s15;s17;s3s20s21;s4s22s23;s5s24s25;s6s26s27;s7s28s29;s8s30s31;d1;d2;d3;d4;d5;d6;d7;d8;s14s16;s15s17;s3s9;s4s10;s5s11;s6s12;s7s13;s1s32;s8s33;s2s34;s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;/rC:-4.2191,1.7846,0;4.8575,2.7223,0;.7807,-2.281,0;-2.1922,-.6184,0;-1.8442,5.0948,0;2.4945,-.0965,0;1.231,2.0178,0;.6975,8.2737,0;;-.8675,.4975,0;.5206,4.6254,0;.8675,.4975,0;.5882,3.6262,0;-.8675,1.5027,0;1.4495,4.9955,0;.8675,1.5027,0;1.5589,3.3794,0;-5.2035,1.609,0;5.7549,2.281,0;.656,-3.6897,0;2.0647,-3.8144,0;-3.4727,-1.2186,0;-2.8726,-2.4991,0;-2.6589,3.9388,0;-3.0002,5.9095,0;3.3068,1.0612,0;3.6522,-.9087,0;2.0778,.8851,0;.0983,1.171,0;1.1148,9.625,0;-.6537,8.691,0;-2.5903,1.1954,0;.6322,6.5429,0;3.1293,2.6071,0;1.4227,-3.0477,0;-2.5324,-1.5588,0;-2.8295,4.9242,0;3.4795,.0762,0;1.088,1.028,0;.2305,9.158,0;-3.8789,2.725,0;4.791,3.7201,0;-.2043,-2.4537,0;-2.8364,.1464,0;-1.4993,6.0334,0;2.1516,-1.0358,0;2.1596,2.3888,0;1.6968,8.2361,0;0,2.0104,0;2.0935,4.2299,0;1.1236,-1.3417,0;-1.2077,-.4429,0;-1.2038,4.3268,0;1.8525,.6702,0;.4453,2.6364,0;-3.5748,1.0198,0;.1652,7.4272,0;4.0267,2.1658,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;.3846,5.1065,0;1.0376,.0273,0;.0886,3.6451,0;-1.0404,1.9719,0;1.8642,5.2748,0;1.3597,1.4149,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-5.6958,1.5212,0;5.9755,2.7297,0;5.5342,1.8323,0;6.2036,2.0604,0;.9771,-4.0731,0;.2727,-4.0108,0;.335,-3.3064,0;1.6814,-4.1354,0;2.3858,-4.1977,0;2.4481,-3.4933,0;-3.6428,-1.6887,0;-3.3026,-.7484,0;-3.9429,-1.0485,0;-3.3428,-2.329,0;-2.4024,-2.6692,0;-3.0427,-2.9693,0;-3.1516,3.8535,0;-2.1662,4.0241,0;-2.5736,3.4462,0;-3.4928,5.8242,0;-2.5075,5.9948,0;-3.0855,6.4022,0;3.7993,1.1475,0;2.8143,.9749,0;3.2205,1.5537,0;4.1447,-.8224,0;3.1597,-.9951,0;3.7385,-1.4012,0;2.1492,1.38,0;2.0063,.3902,0;2.5726,.8136,0;.0268,.6761,0;.1698,1.6658,0;-.3966,1.2424,0;.8813,10.0671,0;1.3483,9.1829,0;1.5569,9.8585,0;-.8872,9.1331,0;-.4202,8.2489,0;-1.0959,8.4575,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.0744,6.7764,0;.1901,6.3094,0;3.35,3.0558,0;2.9087,2.1584,0;1.806,-2.7267,0;-2.0622,-1.7289,0;-3.3222,4.8389,0;3.972,.1626,0;1.0166,.5332,0;-.003,9.6001,0;
Duplicates	ChEBI177717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177717.sdf