CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6141 (2706)

Formula C₂₄H₁₈O₈

MW 434.4

InChIKey DUENHQWYLVQDQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.471

PSA 141.36

MR 114.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.50716

PM7_Total_Energy_ev -5553.02169

PM7_Electronic_Energy_ev -47364.32961

PM7_Dipole_Debye 6.60952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.764

PM7_COSMO_Area_square_ang 388.8

PM7_COSMO_Volue_cubic_ang 470.2

PM7_Electron_Affinity_ev 1.764

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -5.529

PM7_Electronigativity_ev 5.529

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 4.05973984063745

OPENEYE_Name 1-(3-acetyl-2,6-dihydroxy-4-methoxy-phenyl)-4,5-dihydroxy-2-methyl-anthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(c(c(cc3O)C)c4c(cc(c(c4O)C(=O)C)OC)O)C2=O

Canonical_SMILES COc1cc(O)c(c(c1C(=O)C)O)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O

InChI 1/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3

InChI_3D 1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3

AuxInfo 1/0/N:22,23,24,1,2,3,4,5,13,21,8,14,15,16,17,6,12,10,7,11,9,19,18,20,27,28,29,30,25,31,26,32/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2;d6;d8;s9;;d4s6;d3s10;s4d11;d5s7;s5d12;d7s12;s8s9;s10s11;s12;s13;s21;;d19;d20;d21;s14;s15;s16;s18;s17s24;s1;s2;s3;s4;s5;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;s31;/rC:0,1.0056,0;.8679,1.5134,0;;5.2158,.0003,0;5.2079,4.7665,0;4.3415,1.5149,0;4.3385,3.2649,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;3.4728,4.7685,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;5.2096,3.7664,0;4.3439,5.27,0;3.4656,3.7634,0;2.6012,1.5123,0;2.6038,-.4989,0;2.6089,5.2721,0;6.0817,1.5078,0;2.613,6.2721,0;5.214,6.7677,0;2.5985,2.5123,0;2.6028,-1.4989,0;1.7408,4.7757,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.0758,3.2666,0;2.599,3.2644,0;4.3466,6.27,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;5.6486,-.2501,0;5.6413,5.0159,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;3.113,6.27,0;2.1131,6.2742,0;2.6151,6.7721,0;5.4628,6.334,0;4.9651,7.2014,0;5.6477,7.0166,0;1.3005,-1.7479,0;4.7739,-1.7517,0;6.5087,3.5167,0;2.1663,3.515,0;

Duplicates ChEBI6141

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6141.sdf

Formula	C₂₄H₁₈O₈
MW	434.4
InChIKey	DUENHQWYLVQDQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.471
PSA	141.36
MR	114.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.50716
PM7_Total_Energy_ev	-5553.02169
PM7_Electronic_Energy_ev	-47364.32961
PM7_Dipole_Debye	6.60952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.764
PM7_COSMO_Area_square_ang	388.8
PM7_COSMO_Volue_cubic_ang	470.2
PM7_Electron_Affinity_ev	1.764
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-5.529
PM7_Electronigativity_ev	5.529
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	4.05973984063745
OPENEYE_Name	1-(3-acetyl-2,6-dihydroxy-4-methoxy-phenyl)-4,5-dihydroxy-2-methyl-anthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c(c(cc3O)C)c4c(cc(c(c4O)C(=O)C)OC)O)C2=O
Canonical_SMILES	COc1cc(O)c(c(c1C(=O)C)O)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O
InChI	1/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3
InChI_3D	1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3
AuxInfo	1/0/N:22,23,24,1,2,3,4,5,13,21,8,14,15,16,17,6,12,10,7,11,9,19,18,20,27,28,29,30,25,31,26,32/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2;d6;d8;s9;;d4s6;d3s10;s4d11;d5s7;s5d12;d7s12;s8s9;s10s11;s12;s13;s21;;d19;d20;d21;s14;s15;s16;s18;s17s24;s1;s2;s3;s4;s5;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;s31;/rC:0,1.0056,0;.8679,1.5134,0;;5.2158,.0003,0;5.2079,4.7665,0;4.3415,1.5149,0;4.3385,3.2649,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;3.4728,4.7685,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;5.2096,3.7664,0;4.3439,5.27,0;3.4656,3.7634,0;2.6012,1.5123,0;2.6038,-.4989,0;2.6089,5.2721,0;6.0817,1.5078,0;2.613,6.2721,0;5.214,6.7677,0;2.5985,2.5123,0;2.6028,-1.4989,0;1.7408,4.7757,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.0758,3.2666,0;2.599,3.2644,0;4.3466,6.27,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;5.6486,-.2501,0;5.6413,5.0159,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;3.113,6.27,0;2.1131,6.2742,0;2.6151,6.7721,0;5.4628,6.334,0;4.9651,7.2014,0;5.6477,7.0166,0;1.3005,-1.7479,0;4.7739,-1.7517,0;6.5087,3.5167,0;2.1663,3.515,0;
Duplicates	ChEBI6141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6141.sdf