CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191685_s0 (105457)

Formula C₂₁H₂₀O₁₁

MW 448.38

InChIKey RYQBZVIMEYASQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.37

logP -0.9341

PSA 194.21

MR 104.929

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.78735

PM7_Total_Energy_ev -6097.22527

PM7_Electronic_Energy_ev -50118.67429

PM7_Dipole_Debye 3.23646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -2.173

PM7_COSMO_Area_square_ang 400.99

PM7_COSMO_Volue_cubic_ang 471.1

PM7_Electron_Affinity_ev 2.173

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.997

PM7_Electronigativity_ev 5.997

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 4.702407034518829

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

SMILES c1c2c(c(c(c1C)OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)c4c(cc(cc4O)O)C2=O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2O)C(=O)c2c(C3=O)cc(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3

InChI_3D 1S/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3/t11-,15-,18+,19+,21+/m1/s1

AuxInfo 1/0/N:20,1,2,3,21,8,9,4,5,10,18,7,6,13,16,14,11,15,17,12,19,31,25,26,22,29,23,27,28,30,24,32/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;s1;s2d3;s3d7;d6;d8s11;s4s5;s6s7;;s15;s15;s16;s17;s8;s18;d13;d14;s18s19;s9;s10;s11;s15;s16;s17;s21;s12s19;s1;s2;s3;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:3.5393,3.7264,0;6.7989,2.5241,0;7.0946,.8135,0;4.1814,2.9565,0;5.8113,2.3568,0;3.8338,2.0102,0;5.4655,1.4126,0;2.5462,3.5571,0;7.4417,1.7573,0;6.1048,.6365,0;2.8441,1.8338,0;2.1987,2.6108,0;5.17,3.1242,0;4.4784,1.2357,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9067,4.3259,0;-1.4725,3.1448,0;5.516,4.0624,0;4.1358,.2962,0;0,2.0104,0;8.4268,1.9292,0;5.7597,-.3021,0;2.5006,.8947,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7123,4.1955,0;6.9716,2.9933,0;7.4159,.4304,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.5223,4.0062,0;2.2911,4.6457,0;1.587,4.7103,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.5987,2.3987,0;6.0798,-.6862,0;2.8214,.5112,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;

Duplicates ChEBI191685_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191685_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191685_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191685_s0.sdf

Formula	C₂₁H₂₀O₁₁
MW	448.38
InChIKey	RYQBZVIMEYASQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.37
logP	-0.9341
PSA	194.21
MR	104.929
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.78735
PM7_Total_Energy_ev	-6097.22527
PM7_Electronic_Energy_ev	-50118.67429
PM7_Dipole_Debye	3.23646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-2.173
PM7_COSMO_Area_square_ang	400.99
PM7_COSMO_Volue_cubic_ang	471.1
PM7_Electron_Affinity_ev	2.173
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.997
PM7_Electronigativity_ev	5.997
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	4.702407034518829
OPENEYE_Name	1,6,8-trihydroxy-3-methyl-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione
SMILES	c1c2c(c(c(c1C)OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)c4c(cc(cc4O)O)C2=O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2O)C(=O)c2c(C3=O)cc(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3
InChI_3D	1S/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3/t11-,15-,18+,19+,21+/m1/s1
AuxInfo	1/0/N:20,1,2,3,21,8,9,4,5,10,18,7,6,13,16,14,11,15,17,12,19,31,25,26,22,29,23,27,28,30,24,32/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;s1;s2d3;s3d7;d6;d8s11;s4s5;s6s7;;s15;s15;s16;s17;s8;s18;d13;d14;s18s19;s9;s10;s11;s15;s16;s17;s21;s12s19;s1;s2;s3;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:3.5393,3.7264,0;6.7989,2.5241,0;7.0946,.8135,0;4.1814,2.9565,0;5.8113,2.3568,0;3.8338,2.0102,0;5.4655,1.4126,0;2.5462,3.5571,0;7.4417,1.7573,0;6.1048,.6365,0;2.8441,1.8338,0;2.1987,2.6108,0;5.17,3.1242,0;4.4784,1.2357,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9067,4.3259,0;-1.4725,3.1448,0;5.516,4.0624,0;4.1358,.2962,0;0,2.0104,0;8.4268,1.9292,0;5.7597,-.3021,0;2.5006,.8947,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7123,4.1955,0;6.9716,2.9933,0;7.4159,.4304,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.5223,4.0062,0;2.2911,4.6457,0;1.587,4.7103,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.5987,2.3987,0;6.0798,-.6862,0;2.8214,.5112,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;
Duplicates	ChEBI191685_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191685_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191685_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191685_s0.sdf