CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193938_s0 (107282)

Formula C₃₉H₅₀O₂₄

MW 902.81

InChIKey CWGIPJXDFYVNHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 24

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 22

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -4.7

logP -6.8727

PSA 391.2

MR 198.033

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -957.78315

PM7_Total_Energy_ev -12550.51536

PM7_Electronic_Energy_ev -173523.48185

PM7_Dipole_Debye 3.14098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 616.79

PM7_COSMO_Volue_cubic_ang 994.12

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.5925

PM7_Electronigativity_ev 5.5925

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 4.014382781414453

OPENEYE_Name 1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-8-hydroxy-3-methyl-anthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)C)C2=O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(C)cc4c3C(=O)c3c(C4=O)cccc3O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3

InChI_3D 1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3/t16-,17+,18+,19-,23-,24+,25-,26-,28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+/m0/s1

AuxInfo 1/0/N:35,1,2,3,4,5,36,37,39,38,10,6,7,11,12,27,30,28,29,8,9,13,21,19,20,22,14,17,15,16,25,23,24,26,18,33,34,31,32,58,59,46,40,52,50,51,53,41,49,47,48,56,54,55,57,62,63,60,44,45,42,43,61/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;;s15;s16;s17;s18;s15;s16;s17;s18;s21;s19;s20;s22;s23;s24;s25;s26;s10;s27;s30;s28;s29;d13;d14;s28s31;s29s32;s27s33;s30s34;s11;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s36;s37;s12s31;s18s32;s33s39;s34s38;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:2.9419,7.1466,0;3.5904,6.3782,0;1.951,6.9748,0;4.1852,2.9558,0;2.8421,1.8357,0;3.2383,5.4363,0;3.5373,3.7245,0;2.2477,5.2633,0;2.544,3.552,0;3.8353,2.0083,0;1.6088,6.0347,0;2.1987,2.6108,0;3.8854,4.6701,0;1.9042,4.3241,0;;-8.0763,-3.2652,0;-14.3778,-2.4871,0;-6.2943,.8339,0;-.8675,.4975,0;-8.9481,-2.7754,0;-14.3954,-1.4872,0;-6.3031,1.8339,0;.8675,.4975,0;-7.2132,-2.76,0;-13.5058,-2.9768,0;-5.4268,.3365,0;-13.5324,-.9718,0;-.8675,1.5027,0;-8.9571,-1.7702,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.2221,-1.7548,0;-12.6428,-2.4614,0;-4.5592,.8443,0;4.4754,1.24,0;-12.4328,.3896,0;-4.324,3.6932,0;-2.5903,1.1954,0;-10.6771,-2.0927,0;4.8702,4.8436,0;.9187,4.1542,0;0,2.0104,0;-8.0941,-1.2548,0;-12.6517,-1.4563,0;-4.5592,1.8494,0;.6234,5.8642,0;1.1236,-1.3417,0;-6.9408,-4.5968,0;-14.9535,-4.1396,0;-1.4629,-1.1481,0;-9.5289,-4.4262,0;-16.1135,-1.8198,0;-8.0241,1.5166,0;1.8525,.6702,0;-5.4923,-2.4425,0;-12.3626,-4.3017,0;-4.2953,-.9985,0;-11.8045,1.1675,0;-3.6887,4.4656,0;1.2132,2.441,0;-6.8848,-.8135,0;-11.66,-2.2771,0;-3.5748,1.0198,0;3.1129,7.6164,0;4.0831,6.4636,0;1.6302,7.3583,0;4.6777,3.0421,0;2.6693,1.3665,0;-.321,-.3833,0;-8.3939,-3.6513,0;-14.8715,-2.408,0;-6.7873,.9174,0;-1.36,.5838,0;-9.4414,-2.6934,0;-14.5738,-1.0201,0;-6.4774,2.3026,0;1.0376,.0273,0;-7.039,-3.2286,0;-13.8223,-3.3639,0;-5.7467,-.0478,0;-13.8602,-.5942,0;-1.0404,1.9719,0;-9.1341,-1.3026,0;-5.76,2.7221,0;1.3597,1.4149,0;-6.7291,-1.8382,0;-12.4658,-2.929,0;-4.3864,.3751,0;4.0913,.9199,0;4.7955,.8558,0;4.8596,1.56,0;-12.8218,.7038,0;-12.0438,.0754,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.5849,-2.5842,0;-10.7692,-1.6013,0;.4509,5.3949,0;.9521,-1.8113,0;-7.1081,-5.068,0;-15.4447,-4.2332,0;-1.9551,-1.2359,0;-10.0203,-4.5183,0;-16.4413,-1.4422,0;-8.3485,1.897,0;2.1735,.2869,0;-5.1678,-2.823,0;-12.5271,-4.7738,0;-4.464,-1.4692,0;-11.9842,1.6341,0;-3.8644,4.9337,0;

Duplicates ChEBI193938_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193938_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193938_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193938_s0.sdf

Formula	C₃₉H₅₀O₂₄
MW	902.81
InChIKey	CWGIPJXDFYVNHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	24
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	22
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-4.7
logP	-6.8727
PSA	391.2
MR	198.033
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-957.78315
PM7_Total_Energy_ev	-12550.51536
PM7_Electronic_Energy_ev	-173523.48185
PM7_Dipole_Debye	3.14098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	616.79
PM7_COSMO_Volue_cubic_ang	994.12
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.5925
PM7_Electronigativity_ev	5.5925
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	4.014382781414453
OPENEYE_Name	1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-8-hydroxy-3-methyl-anthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)C)C2=O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(C)cc4c3C(=O)c3c(C4=O)cccc3O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3
InChI_3D	1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3/t16-,17+,18+,19-,23-,24+,25-,26-,28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+/m0/s1
AuxInfo	1/0/N:35,1,2,3,4,5,36,37,39,38,10,6,7,11,12,27,30,28,29,8,9,13,21,19,20,22,14,17,15,16,25,23,24,26,18,33,34,31,32,58,59,46,40,52,50,51,53,41,49,47,48,56,54,55,57,62,63,60,44,45,42,43,61/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;;s15;s16;s17;s18;s15;s16;s17;s18;s21;s19;s20;s22;s23;s24;s25;s26;s10;s27;s30;s28;s29;d13;d14;s28s31;s29s32;s27s33;s30s34;s11;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s36;s37;s12s31;s18s32;s33s39;s34s38;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:2.9419,7.1466,0;3.5904,6.3782,0;1.951,6.9748,0;4.1852,2.9558,0;2.8421,1.8357,0;3.2383,5.4363,0;3.5373,3.7245,0;2.2477,5.2633,0;2.544,3.552,0;3.8353,2.0083,0;1.6088,6.0347,0;2.1987,2.6108,0;3.8854,4.6701,0;1.9042,4.3241,0;;-8.0763,-3.2652,0;-14.3778,-2.4871,0;-6.2943,.8339,0;-.8675,.4975,0;-8.9481,-2.7754,0;-14.3954,-1.4872,0;-6.3031,1.8339,0;.8675,.4975,0;-7.2132,-2.76,0;-13.5058,-2.9768,0;-5.4268,.3365,0;-13.5324,-.9718,0;-.8675,1.5027,0;-8.9571,-1.7702,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.2221,-1.7548,0;-12.6428,-2.4614,0;-4.5592,.8443,0;4.4754,1.24,0;-12.4328,.3896,0;-4.324,3.6932,0;-2.5903,1.1954,0;-10.6771,-2.0927,0;4.8702,4.8436,0;.9187,4.1542,0;0,2.0104,0;-8.0941,-1.2548,0;-12.6517,-1.4563,0;-4.5592,1.8494,0;.6234,5.8642,0;1.1236,-1.3417,0;-6.9408,-4.5968,0;-14.9535,-4.1396,0;-1.4629,-1.1481,0;-9.5289,-4.4262,0;-16.1135,-1.8198,0;-8.0241,1.5166,0;1.8525,.6702,0;-5.4923,-2.4425,0;-12.3626,-4.3017,0;-4.2953,-.9985,0;-11.8045,1.1675,0;-3.6887,4.4656,0;1.2132,2.441,0;-6.8848,-.8135,0;-11.66,-2.2771,0;-3.5748,1.0198,0;3.1129,7.6164,0;4.0831,6.4636,0;1.6302,7.3583,0;4.6777,3.0421,0;2.6693,1.3665,0;-.321,-.3833,0;-8.3939,-3.6513,0;-14.8715,-2.408,0;-6.7873,.9174,0;-1.36,.5838,0;-9.4414,-2.6934,0;-14.5738,-1.0201,0;-6.4774,2.3026,0;1.0376,.0273,0;-7.039,-3.2286,0;-13.8223,-3.3639,0;-5.7467,-.0478,0;-13.8602,-.5942,0;-1.0404,1.9719,0;-9.1341,-1.3026,0;-5.76,2.7221,0;1.3597,1.4149,0;-6.7291,-1.8382,0;-12.4658,-2.929,0;-4.3864,.3751,0;4.0913,.9199,0;4.7955,.8558,0;4.8596,1.56,0;-12.8218,.7038,0;-12.0438,.0754,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.5849,-2.5842,0;-10.7692,-1.6013,0;.4509,5.3949,0;.9521,-1.8113,0;-7.1081,-5.068,0;-15.4447,-4.2332,0;-1.9551,-1.2359,0;-10.0203,-4.5183,0;-16.4413,-1.4422,0;-8.3485,1.897,0;2.1735,.2869,0;-5.1678,-2.823,0;-12.5271,-4.7738,0;-4.464,-1.4692,0;-11.9842,1.6341,0;-3.8644,4.9337,0;
Duplicates	ChEBI193938_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193938_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193938_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193938_s0.sdf