CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189473 (103674)

Formula C₃₁H₄₀O₁₆

MW 668.65

InChIKey RTCISXKUWWQSRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.79

logP -2.4656

PSA 235.82

MR 153.701

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.45032

PM7_Total_Energy_ev -9069.29794

PM7_Electronic_Energy_ev -91967.14615

PM7_Dipole_Debye 4.6929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 609.51

PM7_COSMO_Volue_cubic_ang 749.42

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.7419438679245283

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-[[(1~{S},2~{S},4~{S},5~{S},6~{R},10~{S})-2-(hydroxymethyl)-10-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy]-2-methyl-tetrahydropyran-3-yl] (~{E})-3-(4-methoxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2C(C(C(OC2C)OC3C4C=COC(C4C5(C3O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC(=O)/C=C/c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H40O16/c1-13-25(44-18(34)8-5-14-3-6-15(40-2)7-4-14)22(37)24(39)29(42-13)45-26-16-9-10-41-28(19(16)31(12-33)27(26)47-31)46-30-23(38)21(36)20(35)17(11-32)43-30/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3

InChI_3D 1S/C31H40O16/c1-13-25(44-18(34)8-5-14-3-6-15(40-2)7-4-14)22(37)24(39)29(42-13)45-26-16-9-10-41-28(19(16)31(12-33)27(26)47-31)46-30-23(38)21(36)20(35)17(11-32)43-30/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3/b8-5+/t13-,16+,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+/m0/s1

AuxInfo 1/0/N:28,29,1,2,9,3,4,10,7,8,30,31,23,5,6,12,22,11,13,18,16,17,20,21,19,15,14,24,25,26,27,42,43,32,39,37,38,40,41,44,33,36,35,45,46,47,34/E:(3,4)(6,7)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;w9;s10;s7;s12;;s12s14;;;s16;s17;s16;s17;s18;s19;s13;s21;s20;s13s14;s23;;s22;s27;d11;s8s24;s14s27;s22s26;s23s25;s16;s17;s18;s20;s21;s30;s31;s6s29;s11s19;s15s25;s24s26;s1;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;/rC:13.1416,4.4936,0;13.9007,6.0538,0;14.0455,4.0539,0;14.8045,5.614,0;13.0738,5.4914,0;14.8815,4.6118,0;3.2949,4.3726,0;2.4308,4.876,0;12.1745,5.9289,0;11.346,5.3689,0;10.4468,5.8064,0;3.291,3.3726,0;2.423,2.876,0;3.6211,1.7886,0;4.0315,2.7005,0;;7.3479,6.7293,0;-.8675,.4975,0;8.0447,6.012,0;.8675,.4975,0;6.3769,6.4902,0;-.8675,1.5027,0;7.7676,5.0457,0;1.5589,3.3794,0;6.0998,5.524,0;.8675,1.5027,0;2.627,1.897,0;7.8966,3.3005,0;15.8515,3.1768,0;-1.4725,3.1448,0;4.0388,.8628,0;10.3761,6.8039,0;1.5629,4.3794,0;3.0302,.9819,0;0,2.0104,0;6.7938,4.7968,0;1.1236,-1.3417,0;6.6377,8.3287,0;-1.4629,-1.1481,0;1.8525,.6702,0;4.6367,6.6748,0;-1.8182,4.0831,0;4.8455,.2719,0;15.7808,4.1743,0;9.6183,5.2464,0;5.0657,4.1122,0;1.2132,2.441,0;12.7269,4.2142,0;13.8646,6.5525,0;14.0794,3.555,0;15.218,5.8952,0;3.7289,4.6209,0;2.4328,5.376,0;12.1392,6.4276,0;11.3814,4.8701,0;3.7485,3.5741,0;2.4249,3.376,0;3.3729,2.2226,0;4.4635,2.4488,0;-.321,-.3833,0;7.7622,7.0093,0;-1.36,.5838,0;8.3378,6.4171,0;1.0376,.0273,0;6.343,6.9891,0;-1.3597,1.4149,0;8.265,4.9944,0;1.0669,3.4681,0;5.6509,5.744,0;1.3597,1.4149,0;8.3952,3.3373,0;7.3979,3.2636,0;7.9334,2.8018,0;15.3527,3.1414,0;16.3502,3.2122,0;15.8869,2.6781,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.7433,.4595,0;4.3342,1.2662,0;.9521,-1.8113,0;6.932,8.733,0;-1.9551,-1.2359,0;2.1735,.2869,0;4.4338,7.1318,0;-2.311,4.168,0;4.7912,-.2252,0;

Duplicates ChEBI189473

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189473.sdf

Formula	C₃₁H₄₀O₁₆
MW	668.65
InChIKey	RTCISXKUWWQSRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.79
logP	-2.4656
PSA	235.82
MR	153.701
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.45032
PM7_Total_Energy_ev	-9069.29794
PM7_Electronic_Energy_ev	-91967.14615
PM7_Dipole_Debye	4.6929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	609.51
PM7_COSMO_Volue_cubic_ang	749.42
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.7419438679245283
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-[[(1~{S},2~{S},4~{S},5~{S},6~{R},10~{S})-2-(hydroxymethyl)-10-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy]-2-methyl-tetrahydropyran-3-yl] (~{E})-3-(4-methoxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C(C(C(OC2C)OC3C4C=COC(C4C5(C3O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC(=O)/C=C/c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H40O16/c1-13-25(44-18(34)8-5-14-3-6-15(40-2)7-4-14)22(37)24(39)29(42-13)45-26-16-9-10-41-28(19(16)31(12-33)27(26)47-31)46-30-23(38)21(36)20(35)17(11-32)43-30/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3
InChI_3D	1S/C31H40O16/c1-13-25(44-18(34)8-5-14-3-6-15(40-2)7-4-14)22(37)24(39)29(42-13)45-26-16-9-10-41-28(19(16)31(12-33)27(26)47-31)46-30-23(38)21(36)20(35)17(11-32)43-30/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3/b8-5+/t13-,16+,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+/m0/s1
AuxInfo	1/0/N:28,29,1,2,9,3,4,10,7,8,30,31,23,5,6,12,22,11,13,18,16,17,20,21,19,15,14,24,25,26,27,42,43,32,39,37,38,40,41,44,33,36,35,45,46,47,34/E:(3,4)(6,7)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;w9;s10;s7;s12;;s12s14;;;s16;s17;s16;s17;s18;s19;s13;s21;s20;s13s14;s23;;s22;s27;d11;s8s24;s14s27;s22s26;s23s25;s16;s17;s18;s20;s21;s30;s31;s6s29;s11s19;s15s25;s24s26;s1;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;/rC:13.1416,4.4936,0;13.9007,6.0538,0;14.0455,4.0539,0;14.8045,5.614,0;13.0738,5.4914,0;14.8815,4.6118,0;3.2949,4.3726,0;2.4308,4.876,0;12.1745,5.9289,0;11.346,5.3689,0;10.4468,5.8064,0;3.291,3.3726,0;2.423,2.876,0;3.6211,1.7886,0;4.0315,2.7005,0;;7.3479,6.7293,0;-.8675,.4975,0;8.0447,6.012,0;.8675,.4975,0;6.3769,6.4902,0;-.8675,1.5027,0;7.7676,5.0457,0;1.5589,3.3794,0;6.0998,5.524,0;.8675,1.5027,0;2.627,1.897,0;7.8966,3.3005,0;15.8515,3.1768,0;-1.4725,3.1448,0;4.0388,.8628,0;10.3761,6.8039,0;1.5629,4.3794,0;3.0302,.9819,0;0,2.0104,0;6.7938,4.7968,0;1.1236,-1.3417,0;6.6377,8.3287,0;-1.4629,-1.1481,0;1.8525,.6702,0;4.6367,6.6748,0;-1.8182,4.0831,0;4.8455,.2719,0;15.7808,4.1743,0;9.6183,5.2464,0;5.0657,4.1122,0;1.2132,2.441,0;12.7269,4.2142,0;13.8646,6.5525,0;14.0794,3.555,0;15.218,5.8952,0;3.7289,4.6209,0;2.4328,5.376,0;12.1392,6.4276,0;11.3814,4.8701,0;3.7485,3.5741,0;2.4249,3.376,0;3.3729,2.2226,0;4.4635,2.4488,0;-.321,-.3833,0;7.7622,7.0093,0;-1.36,.5838,0;8.3378,6.4171,0;1.0376,.0273,0;6.343,6.9891,0;-1.3597,1.4149,0;8.265,4.9944,0;1.0669,3.4681,0;5.6509,5.744,0;1.3597,1.4149,0;8.3952,3.3373,0;7.3979,3.2636,0;7.9334,2.8018,0;15.3527,3.1414,0;16.3502,3.2122,0;15.8869,2.6781,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.7433,.4595,0;4.3342,1.2662,0;.9521,-1.8113,0;6.932,8.733,0;-1.9551,-1.2359,0;2.1735,.2869,0;4.4338,7.1318,0;-2.311,4.168,0;4.7912,-.2252,0;
Duplicates	ChEBI189473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189473.sdf