CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181037_s0 (96752)

Formula C₂₈H₂₂O₁₀

MW 518.48

InChIKey JGQBYBXYRUCBQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.25

logP 4.601

PSA 173.98

MR 137.787

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.25897

PM7_Total_Energy_ev -6689.63219

PM7_Electronic_Energy_ev -61840.0769

PM7_Dipole_Debye 0.91535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 460.59

PM7_COSMO_Volue_cubic_ang 545.87

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 2.6912982363779943

OPENEYE_Name (2~{R})-5,6,8-trihydroxy-2-methyl-9-[(2~{S})-5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one

SMILES c1c2c(c(cc(c2c3c4cc5c(c(c4c(cc3O)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(c1c1c(O)cc(c2c1cc1O[C@@H](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/h5-10,31-36H,3-4H2,1-2H3

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/h5-10,31-36H,3-4H2,1-2H3/t9-,10+

AuxInfo 1/0/N:27,28,23,24,1,2,3,4,25,26,5,6,21,22,17,18,15,16,13,14,9,10,7,8,11,12,19,20,29,30,35,36,33,34,37,38,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s5;s6s9;;;s1d11;s2d12;d3s7;d4s8;s3d9;s4d10;d7s11;d8s12;s11;s12;s21;s22;s23;s24;s25;s26;d21;d22;s13s25;s14s26;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;s37;s38;/rC:2.6038,-1.5045,0;2.6032,-3.2534,0;;-.0015,-4.7562,0;1.7371,-1.0056,0;1.7362,-3.7518,0;1.7358,0,0;1.7343,-4.7574,0;.8679,-1.5034,0;.8673,-3.2534,0;3.4735,.0022,0;3.472,-4.7607,0;3.4738,-1.0059,0;3.4729,-3.7526,0;.8679,.5078,0;.866,-5.2646,0;0,-1.0056,0;-.0009,-3.7506,0;2.6012,.5067,0;2.5993,-5.2646,0;4.3415,.5093,0;4.3396,-5.2683,0;5.2154,.0028,0;5.2139,-4.7624,0;5.2158,-1.0053,0;5.2149,-3.7543,0;6.9394,-.7023,0;6.9383,-4.0584,0;4.3398,1.5093,0;4.3373,-6.2683,0;4.3422,-1.5069,0;4.3416,-3.2521,0;.8679,1.5078,0;.8654,-6.2646,0;-.8653,-1.5068,0;-.8659,-3.2489,0;2.5985,1.5067,0;2.596,-6.2646,0;2.6033,-2.0045,0;2.6031,-2.7534,0;-.4337,.2487,0;-.4354,-5.0047,0;5.3869,.4725,0;5.7078,-.0842,0;5.385,-5.2322,0;5.7063,-4.6758,0;5.3861,-1.4754,0;5.3855,-3.2843,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;7.0252,-3.566,0;6.8514,-4.5508,0;7.4307,-4.1453,0;.4349,1.7578,0;.4322,-6.5143,0;-1.2987,-1.2574,0;-1.2994,-3.498,0;2.1648,1.7555,0;2.1622,-6.5132,0;

Duplicates ChEBI181037_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181037_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181037_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181037_s0.sdf

Formula	C₂₈H₂₂O₁₀
MW	518.48
InChIKey	JGQBYBXYRUCBQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.25
logP	4.601
PSA	173.98
MR	137.787
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.25897
PM7_Total_Energy_ev	-6689.63219
PM7_Electronic_Energy_ev	-61840.0769
PM7_Dipole_Debye	0.91535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	460.59
PM7_COSMO_Volue_cubic_ang	545.87
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	2.6912982363779943
OPENEYE_Name	(2~{R})-5,6,8-trihydroxy-2-methyl-9-[(2~{S})-5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one
SMILES	c1c2c(c(cc(c2c3c4cc5c(c(c4c(cc3O)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(c1c1c(O)cc(c2c1cc1O[C@@H](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/h5-10,31-36H,3-4H2,1-2H3
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/h5-10,31-36H,3-4H2,1-2H3/t9-,10+
AuxInfo	1/0/N:27,28,23,24,1,2,3,4,25,26,5,6,21,22,17,18,15,16,13,14,9,10,7,8,11,12,19,20,29,30,35,36,33,34,37,38,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s5;s6s9;;;s1d11;s2d12;d3s7;d4s8;s3d9;s4d10;d7s11;d8s12;s11;s12;s21;s22;s23;s24;s25;s26;d21;d22;s13s25;s14s26;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;s37;s38;/rC:2.6038,-1.5045,0;2.6032,-3.2534,0;;-.0015,-4.7562,0;1.7371,-1.0056,0;1.7362,-3.7518,0;1.7358,0,0;1.7343,-4.7574,0;.8679,-1.5034,0;.8673,-3.2534,0;3.4735,.0022,0;3.472,-4.7607,0;3.4738,-1.0059,0;3.4729,-3.7526,0;.8679,.5078,0;.866,-5.2646,0;0,-1.0056,0;-.0009,-3.7506,0;2.6012,.5067,0;2.5993,-5.2646,0;4.3415,.5093,0;4.3396,-5.2683,0;5.2154,.0028,0;5.2139,-4.7624,0;5.2158,-1.0053,0;5.2149,-3.7543,0;6.9394,-.7023,0;6.9383,-4.0584,0;4.3398,1.5093,0;4.3373,-6.2683,0;4.3422,-1.5069,0;4.3416,-3.2521,0;.8679,1.5078,0;.8654,-6.2646,0;-.8653,-1.5068,0;-.8659,-3.2489,0;2.5985,1.5067,0;2.596,-6.2646,0;2.6033,-2.0045,0;2.6031,-2.7534,0;-.4337,.2487,0;-.4354,-5.0047,0;5.3869,.4725,0;5.7078,-.0842,0;5.385,-5.2322,0;5.7063,-4.6758,0;5.3861,-1.4754,0;5.3855,-3.2843,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;7.0252,-3.566,0;6.8514,-4.5508,0;7.4307,-4.1453,0;.4349,1.7578,0;.4322,-6.5143,0;-1.2987,-1.2574,0;-1.2994,-3.498,0;2.1648,1.7555,0;2.1622,-6.5132,0;
Duplicates	ChEBI181037_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181037_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181037_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181037_s0.sdf