CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194129_t1 (107452)

Formula C₂₈H₂₀O₁₀

MW 516.46

InChIKey ZOLPDTDNRGMRNM-ZWHGRJTNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.17

logP 3.5688

PSA 174.73

MR 135.708

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.15419

PM7_Total_Energy_ev -6664.96766

PM7_Electronic_Energy_ev -60899.00025

PM7_Dipole_Debye 10.8939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.703

PM7_LUMO_Energy_ev 4.778

PM7_COSMO_Area_square_ang 455.81

PM7_COSMO_Volue_cubic_ang 545.12

PM7_Electron_Affinity_ev -4.778

PM7_Ionization_Energy_ev 2.703

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev 1.0375

PM7_Electronigativity_ev -1.0375

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 0.14388534286860044

OPENEYE_Name (2~{R})-6,8-dihydroxy-9-[(6~{S},9~{R})-6-hydroxy-2-methyl-5-oxido-4,8-dioxo-7,9-dihydro-6~{H}-benzo[g]chromen-9-yl]-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-5-olate

SMILES c1c2c(c(cc(c2C3c4cc5c(c(c4C(CC3=O)O)[O-])c(=O)cc(o5)C)O)O)c(c6c1OC(CC6=O)C)[O-]

Canonical_SMILES C[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1[C@@H]1C(=O)C[C@@H](c2c1cc1oc(C)cc(=O)c1c2O)O)O

InChI 1/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-6,8,10,17,21,32-36H,4,7H2,1-2H3/p-2/fC28H20O10/h35-36h/q-2

InChI_3D 1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-6,8,10,17,21,32-36H,4,7H2,1-2H3/t10-,17+,21+/m1/s1

AuxInfo 1/1/N:27,28,17,23,2,1,18,3,22,26,8,4,19,20,21,14,25,13,12,11,24,9,10,5,6,7,16,15,29,30,37,34,38,33,36,35,31,32/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOO-O-OOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;;;d2;s4;s8;s1d7;s2d6;d3s5;s3d9;d5s7;s6d10;;;s6s17;s7;s18;d17;s20;s8s9s21;s10s18;s23;s22;s26;d19;d20;s12s22;s11s26;s13;s14;s15;s16;d21;s25;s1;s2;s3;s17;s18;s18;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s33;s34;s38;/rC:2.6038,-1.5045,0;-.4648,-4.3703,0;;1.7371,-1.0056,0;1.7358,0,0;-.1658,-6.0813,0;3.4735,.0022,0;.5224,-4.1948,0;.8679,-1.5034,0;1.1688,-4.9684,0;3.4738,-1.0059,0;-.8098,-5.3089,0;.8679,.5078,0;0,-1.0056,0;2.6012,.5067,0;.8232,-5.9149,0;-1.4975,-7.1946,0;2.5056,-3.8516,0;-.5059,-7.0275,0;4.3415,.5093,0;1.8593,-3.0779,0;-2.1425,-6.4231,0;5.2154,.0028,0;.8673,-3.2534,0;2.16,-4.8007,0;5.2158,-1.0053,0;-3.1278,-6.5936,0;5.8119,-2.6506,0;.1355,-7.7947,0;4.3398,1.5093,0;-1.7959,-5.4845,0;4.3422,-1.5069,0;.8679,1.5078,0;-.8653,-1.5068,0;2.5985,1.5067,0;1.4625,-6.6838,0;2.2021,-2.1385,0;2.1553,-5.8007,0;2.6033,-2.0045,0;-.7859,-3.987,0;-.4337,.2487,0;-1.6707,-7.6636,0;2.9384,-4.1019,0;2.8276,-3.469,0;5.3869,.4725,0;5.7078,-.0842,0;.375,-3.166,0;2.6522,-4.8887,0;5.7082,-.9187,0;-3.2131,-6.1009,0;-3.6205,-6.6788,0;-3.0426,-7.0863,0;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;.4349,1.7578,0;-.8646,-2.0068,0;2.5872,-6.0527,0;

Duplicates ChEBI194129_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t1.sdf

Formula	C₂₈H₂₀O₁₀
MW	516.46
InChIKey	ZOLPDTDNRGMRNM-ZWHGRJTNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.17
logP	3.5688
PSA	174.73
MR	135.708
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.15419
PM7_Total_Energy_ev	-6664.96766
PM7_Electronic_Energy_ev	-60899.00025
PM7_Dipole_Debye	10.8939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.703
PM7_LUMO_Energy_ev	4.778
PM7_COSMO_Area_square_ang	455.81
PM7_COSMO_Volue_cubic_ang	545.12
PM7_Electron_Affinity_ev	-4.778
PM7_Ionization_Energy_ev	2.703
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	1.0375
PM7_Electronigativity_ev	-1.0375
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	0.14388534286860044
OPENEYE_Name	(2~{R})-6,8-dihydroxy-9-[(6~{S},9~{R})-6-hydroxy-2-methyl-5-oxido-4,8-dioxo-7,9-dihydro-6~{H}-benzo[g]chromen-9-yl]-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-5-olate
SMILES	c1c2c(c(cc(c2C3c4cc5c(c(c4C(CC3=O)O)[O-])c(=O)cc(o5)C)O)O)c(c6c1OC(CC6=O)C)[O-]
Canonical_SMILES	C[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1[C@@H]1C(=O)C[C@@H](c2c1cc1oc(C)cc(=O)c1c2O)O)O
InChI	1/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-6,8,10,17,21,32-36H,4,7H2,1-2H3/p-2/fC28H20O10/h35-36h/q-2
InChI_3D	1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-6,8,10,17,21,32-36H,4,7H2,1-2H3/t10-,17+,21+/m1/s1
AuxInfo	1/1/N:27,28,17,23,2,1,18,3,22,26,8,4,19,20,21,14,25,13,12,11,24,9,10,5,6,7,16,15,29,30,37,34,38,33,36,35,31,32/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOO-O-OOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;;;d2;s4;s8;s1d7;s2d6;d3s5;s3d9;d5s7;s6d10;;;s6s17;s7;s18;d17;s20;s8s9s21;s10s18;s23;s22;s26;d19;d20;s12s22;s11s26;s13;s14;s15;s16;d21;s25;s1;s2;s3;s17;s18;s18;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s33;s34;s38;/rC:2.6038,-1.5045,0;-.4648,-4.3703,0;;1.7371,-1.0056,0;1.7358,0,0;-.1658,-6.0813,0;3.4735,.0022,0;.5224,-4.1948,0;.8679,-1.5034,0;1.1688,-4.9684,0;3.4738,-1.0059,0;-.8098,-5.3089,0;.8679,.5078,0;0,-1.0056,0;2.6012,.5067,0;.8232,-5.9149,0;-1.4975,-7.1946,0;2.5056,-3.8516,0;-.5059,-7.0275,0;4.3415,.5093,0;1.8593,-3.0779,0;-2.1425,-6.4231,0;5.2154,.0028,0;.8673,-3.2534,0;2.16,-4.8007,0;5.2158,-1.0053,0;-3.1278,-6.5936,0;5.8119,-2.6506,0;.1355,-7.7947,0;4.3398,1.5093,0;-1.7959,-5.4845,0;4.3422,-1.5069,0;.8679,1.5078,0;-.8653,-1.5068,0;2.5985,1.5067,0;1.4625,-6.6838,0;2.2021,-2.1385,0;2.1553,-5.8007,0;2.6033,-2.0045,0;-.7859,-3.987,0;-.4337,.2487,0;-1.6707,-7.6636,0;2.9384,-4.1019,0;2.8276,-3.469,0;5.3869,.4725,0;5.7078,-.0842,0;.375,-3.166,0;2.6522,-4.8887,0;5.7082,-.9187,0;-3.2131,-6.1009,0;-3.6205,-6.6788,0;-3.0426,-7.0863,0;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;.4349,1.7578,0;-.8646,-2.0068,0;2.5872,-6.0527,0;
Duplicates	ChEBI194129_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t1.sdf