CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191679_s0 (105450)

Formula C₃₃H₄₀O₁₉

MW 740.67

InChIKey SOWISUOFXLRAML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.96

logP -4.6969

PSA 312.05

MR 165.65

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -743.79697

PM7_Total_Energy_ev -10202.44005

PM7_Electronic_Energy_ev -120270.78519

PM7_Dipole_Debye 5.22175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev -1.69

PM7_COSMO_Area_square_ang 562.15

PM7_COSMO_Volue_cubic_ang 799.67

PM7_Electron_Affinity_ev 1.69

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -5.6375

PM7_Electronigativity_ev 5.6375

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 4.025510607979734

OPENEYE_Name 1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)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)CO)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]([C@@H]([C@@H]1O)O)O)O

InChI 1/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3

InChI_3D 1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3/t15-,16-,17+,21-,22+,23-,25-,26+,27+,28-,29+,30+,31-,32+,33+/m0/s1

AuxInfo 1/0/N:30,1,2,3,4,5,31,32,33,10,6,7,11,12,24,26,25,8,9,13,19,18,20,14,16,15,21,22,23,17,29,27,28,48,49,39,34,43,42,44,35,41,40,45,46,47,52,50,38,37,36,51/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;s15;s16;s17;s15;s16;s17;s19;s18;s20;s21;s22;s23;s10;s24;s26;s25;d13;d14;s25s27;s24s28;s26s29;s11;s15;s16;s18;s19;s20;s21;s22;s23;s31;s32;s12s27;s17s28;s29s33;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/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;-6.2943,.8339,0;-.8675,.4975,0;-8.9481,-2.7754,0;-6.3031,1.8339,0;.8675,.4975,0;-7.2132,-2.76,0;-5.4268,.3365,0;-8.9571,-1.7702,0;-.8675,1.5027,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.2221,-1.7548,0;-4.5592,.8443,0;4.4754,1.24,0;-9.5766,-.1335,0;-4.324,3.6932,0;-2.5903,1.1954,0;4.8702,4.8436,0;.9187,4.1542,0;0,2.0104,0;-8.0941,-1.2548,0;-4.5592,1.8494,0;.6234,5.8642,0;1.1236,-1.3417,0;-6.9408,-4.5968,0;-1.4629,-1.1481,0;-9.5289,-4.4262,0;-8.0241,1.5166,0;1.8525,.6702,0;-5.4923,-2.4425,0;-4.2953,-.9985,0;-9.9306,.8017,0;-3.6887,4.4656,0;1.2132,2.441,0;-6.8848,-.8135,0;-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;-6.7873,.9174,0;-1.36,.5838,0;-9.4414,-2.6934,0;-6.4774,2.3026,0;1.0376,.0273,0;-7.039,-3.2286,0;-5.7467,-.0478,0;-9.4485,-1.8624,0;-1.0404,1.9719,0;-5.76,2.7221,0;1.3597,1.4149,0;-6.7291,-1.8382,0;-4.3864,.3751,0;4.0913,.9199,0;4.7955,.8558,0;4.8596,1.56,0;-10.0442,-.3106,0;-9.109,.0435,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.4509,5.3949,0;.9521,-1.8113,0;-7.1081,-5.068,0;-1.9551,-1.2359,0;-10.0203,-4.5183,0;-8.3485,1.897,0;2.1735,.2869,0;-5.1678,-2.823,0;-4.464,-1.4692,0;-10.4241,.8822,0;-3.8644,4.9337,0;

Duplicates ChEBI191679_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191679_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191679_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191679_s0.sdf

Formula	C₃₃H₄₀O₁₉
MW	740.67
InChIKey	SOWISUOFXLRAML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.96
logP	-4.6969
PSA	312.05
MR	165.65
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-743.79697
PM7_Total_Energy_ev	-10202.44005
PM7_Electronic_Energy_ev	-120270.78519
PM7_Dipole_Debye	5.22175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	-1.69
PM7_COSMO_Area_square_ang	562.15
PM7_COSMO_Volue_cubic_ang	799.67
PM7_Electron_Affinity_ev	1.69
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-5.6375
PM7_Electronigativity_ev	5.6375
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	4.025510607979734
OPENEYE_Name	1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)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)CO)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]([C@@H]([C@@H]1O)O)O)O
InChI	1/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3
InChI_3D	1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3/t15-,16-,17+,21-,22+,23-,25-,26+,27+,28-,29+,30+,31-,32+,33+/m0/s1
AuxInfo	1/0/N:30,1,2,3,4,5,31,32,33,10,6,7,11,12,24,26,25,8,9,13,19,18,20,14,16,15,21,22,23,17,29,27,28,48,49,39,34,43,42,44,35,41,40,45,46,47,52,50,38,37,36,51/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;s15;s16;s17;s15;s16;s17;s19;s18;s20;s21;s22;s23;s10;s24;s26;s25;d13;d14;s25s27;s24s28;s26s29;s11;s15;s16;s18;s19;s20;s21;s22;s23;s31;s32;s12s27;s17s28;s29s33;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/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;-6.2943,.8339,0;-.8675,.4975,0;-8.9481,-2.7754,0;-6.3031,1.8339,0;.8675,.4975,0;-7.2132,-2.76,0;-5.4268,.3365,0;-8.9571,-1.7702,0;-.8675,1.5027,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.2221,-1.7548,0;-4.5592,.8443,0;4.4754,1.24,0;-9.5766,-.1335,0;-4.324,3.6932,0;-2.5903,1.1954,0;4.8702,4.8436,0;.9187,4.1542,0;0,2.0104,0;-8.0941,-1.2548,0;-4.5592,1.8494,0;.6234,5.8642,0;1.1236,-1.3417,0;-6.9408,-4.5968,0;-1.4629,-1.1481,0;-9.5289,-4.4262,0;-8.0241,1.5166,0;1.8525,.6702,0;-5.4923,-2.4425,0;-4.2953,-.9985,0;-9.9306,.8017,0;-3.6887,4.4656,0;1.2132,2.441,0;-6.8848,-.8135,0;-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;-6.7873,.9174,0;-1.36,.5838,0;-9.4414,-2.6934,0;-6.4774,2.3026,0;1.0376,.0273,0;-7.039,-3.2286,0;-5.7467,-.0478,0;-9.4485,-1.8624,0;-1.0404,1.9719,0;-5.76,2.7221,0;1.3597,1.4149,0;-6.7291,-1.8382,0;-4.3864,.3751,0;4.0913,.9199,0;4.7955,.8558,0;4.8596,1.56,0;-10.0442,-.3106,0;-9.109,.0435,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.4509,5.3949,0;.9521,-1.8113,0;-7.1081,-5.068,0;-1.9551,-1.2359,0;-10.0203,-4.5183,0;-8.3485,1.897,0;2.1735,.2869,0;-5.1678,-2.823,0;-4.464,-1.4692,0;-10.4241,.8822,0;-3.8644,4.9337,0;
Duplicates	ChEBI191679_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191679_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191679_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191679_s0.sdf