CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191511_s0 (105303)

Formula C₂₈H₂₄O₁₃

MW 568.49

InChIKey KBGOIDOUXFNKHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.1

logP 0.6362

PSA 220.51

MR 136.591

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.86097

PM7_Total_Energy_ev -7601.01809

PM7_Electronic_Energy_ev -76732.57749

PM7_Dipole_Debye 2.68509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -1.991

PM7_COSMO_Area_square_ang 444.42

PM7_COSMO_Volue_cubic_ang 600.86

PM7_Electron_Affinity_ev 1.991

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -5.576

PM7_Electronigativity_ev 5.576

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 4.336370432357043

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-1-anthryl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1cc2c(c(c1)OC3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)O)O)C(=O)c5c(cc(cc5O)C)C2=O

Canonical_SMILES Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3

InChI_3D 1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26+,28-/m1/s1

AuxInfo 1/0/N:27,1,2,3,4,7,5,6,28,13,12,8,9,17,15,16,14,25,11,10,19,18,23,20,22,24,21,26,35,33,34,29,36,38,30,37,39,31,41,40,32/E:(7,8)(15,16)(30,31)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d8;s9;d5s6;s4d7;d3s10;s5;d6;s7d11;d15s16;s8s9;s10s11;s12;;s22;s22;s23;s24;s13;s25;d19;d20;d21;s25s26;s15;s16;s17;s18;s22;s23;s24;s14s26;s21s28;s1;s2;s3;s4;s5;s6;s7;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:3.8274,2.0102,0;4.1808,2.9516,0;2.8364,1.8398,0;3.5937,6.3752,0;-4.1354,5.3582,0;-2.5074,5.958,0;1.9528,6.9802,0;3.5333,3.7209,0;3.241,5.4339,0;2.542,3.5518,0;2.2474,5.2633,0;-3.1494,5.1912,0;2.9464,7.1507,0;2.1987,2.6108,0;-4.4829,6.3014,0;-2.8549,6.9012,0;1.6065,6.0343,0;-3.8444,7.0777,0;3.886,4.6597,0;1.9035,4.3214,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2918,8.0891,0;-1.4725,3.1448,0;4.872,4.8265,0;.9181,4.151,0;-3.4435,3.4843,0;0,2.0104,0;-5.4689,6.4682,0;-2.2129,7.6679,0;.6211,5.8638,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;-1.8182,4.0831,0;4.1461,1.6249,0;4.6736,3.0363,0;2.6627,1.371,0;4.0866,6.4591,0;-4.4547,4.9734,0;-2.0148,5.8724,0;1.6327,7.3643,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.7611,7.9164,0;2.8226,8.2618,0;3.4645,8.5583,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.7877,6.083,0;-2.3843,8.1376,0;.301,6.2479,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI191511_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191511_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191511_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191511_s0.sdf

Formula	C₂₈H₂₄O₁₃
MW	568.49
InChIKey	KBGOIDOUXFNKHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.1
logP	0.6362
PSA	220.51
MR	136.591
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.86097
PM7_Total_Energy_ev	-7601.01809
PM7_Electronic_Energy_ev	-76732.57749
PM7_Dipole_Debye	2.68509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-1.991
PM7_COSMO_Area_square_ang	444.42
PM7_COSMO_Volue_cubic_ang	600.86
PM7_Electron_Affinity_ev	1.991
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-5.576
PM7_Electronigativity_ev	5.576
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	4.336370432357043
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-1-anthryl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1cc2c(c(c1)OC3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)O)O)C(=O)c5c(cc(cc5O)C)C2=O
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3
InChI_3D	1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26+,28-/m1/s1
AuxInfo	1/0/N:27,1,2,3,4,7,5,6,28,13,12,8,9,17,15,16,14,25,11,10,19,18,23,20,22,24,21,26,35,33,34,29,36,38,30,37,39,31,41,40,32/E:(7,8)(15,16)(30,31)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d8;s9;d5s6;s4d7;d3s10;s5;d6;s7d11;d15s16;s8s9;s10s11;s12;;s22;s22;s23;s24;s13;s25;d19;d20;d21;s25s26;s15;s16;s17;s18;s22;s23;s24;s14s26;s21s28;s1;s2;s3;s4;s5;s6;s7;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:3.8274,2.0102,0;4.1808,2.9516,0;2.8364,1.8398,0;3.5937,6.3752,0;-4.1354,5.3582,0;-2.5074,5.958,0;1.9528,6.9802,0;3.5333,3.7209,0;3.241,5.4339,0;2.542,3.5518,0;2.2474,5.2633,0;-3.1494,5.1912,0;2.9464,7.1507,0;2.1987,2.6108,0;-4.4829,6.3014,0;-2.8549,6.9012,0;1.6065,6.0343,0;-3.8444,7.0777,0;3.886,4.6597,0;1.9035,4.3214,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2918,8.0891,0;-1.4725,3.1448,0;4.872,4.8265,0;.9181,4.151,0;-3.4435,3.4843,0;0,2.0104,0;-5.4689,6.4682,0;-2.2129,7.6679,0;.6211,5.8638,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;-1.8182,4.0831,0;4.1461,1.6249,0;4.6736,3.0363,0;2.6627,1.371,0;4.0866,6.4591,0;-4.4547,4.9734,0;-2.0148,5.8724,0;1.6327,7.3643,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.7611,7.9164,0;2.8226,8.2618,0;3.4645,8.5583,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.7877,6.083,0;-2.3843,8.1376,0;.301,6.2479,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI191511_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191511_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191511_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191511_s0.sdf