CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190826_t1 (104709)

Formula C₂₄H₂₃O₆

MW 407.44

InChIKey GABMPKJJCBSMDN-PCJYGOAJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.5898

PSA 85.97

MR 118.072

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.8081

PM7_Total_Energy_ev -5030.37738

PM7_Electronic_Energy_ev -42003.75891

PM7_Dipole_Debye 13.60965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.518

PM7_LUMO_Energy_ev 1.267

PM7_COSMO_Area_square_ang 401.62

PM7_COSMO_Volue_cubic_ang 476.39

PM7_Electron_Affinity_ev -1.267

PM7_Ionization_Energy_ev 4.518

PM7_Energy_Gap_ev 5.785

PM7_Global_Hardness_ev 2.8925

PM7_Global_Softness_ev 0.34572169403630076

PM7_Chemical_Potential_ev -1.6255

PM7_Electronigativity_ev 1.6255

PM7_Back_Donation_Energy_ev -0.723125

PM7_Electrophilicity_ev 0.4567416162489196

OPENEYE_Name 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-dioxo-3~{H}-pyrano[3,2-b]xanthen-6-olate

SMILES c1c2c(=CCC(O2)(C)C)c(=O)c3c1oc4cc(=O)c(c(c4c3[O-])CC=C(C)C)OC

Canonical_SMILES COc1c(=O)cc2c(c1CC=C(C)C)c(O)c1c(o2)cc2c(=CCC(O2)(C)C)c1=O

InChI 1/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8,10-11,27H,7,9H2,1-5H3/p-1/fC24H23O6/h27h/q-1

InChI_3D 1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8,10-11,27H,7,9H2,1-5H3

AuxInfo 1/1/N:19,20,21,22,23,16,24,13,14,2,1,17,4,6,10,7,9,8,3,5,11,15,12,18,28,29,25,30,26,27/E:(1,2)(3,4)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;d1s4;s1d5;d2s3;s2;s4s5;d6s10;d4;s13;d3s5;;d16;s14;s17;s17;s18;s18;;s6s16;s15;s8s9;s7s18;d10;d11;s12s23;s1;s2;s13;s14;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:4.3422,-1.5068,0;.8679,-1.5034,0;1.7358,0,0;5.2154,.0028,0;3.4735,.0022,0;.8679,.5078,0;5.2104,-1.0056,0;3.4738,-1.0058,0;1.7371,-1.0056,0;0,-1.0056,0;4.3415,.5093,0;;6.0865,.5055,0;6.958,-.0058,0;2.6012,.5067,0;.8679,2.5078,0;.0019,3.0078,0;6.9531,-1.0142,0;.0019,4.0078,0;-.8642,2.5078,0;8.6783,-.7204,0;7.2887,-1.9562,0;-1.732,-.005,0;.8679,1.5078,0;2.5985,1.5067,0;2.6038,-1.5045,0;6.0765,-1.5113,0;-.8653,-1.5068,0;4.3398,1.5093,0;-.8675,.4975,0;4.3423,-2.0068,0;.8677,-2.0034,0;6.0883,1.0055,0;7.132,.463,0;7.4499,-.0954,0;1.3009,2.7578,0;.5019,4.0078,0;-.4981,4.0078,0;.0019,4.5078,0;-1.1142,2.9408,0;-.6142,2.0748,0;-1.2972,2.2578,0;8.5943,-.2274,0;8.7622,-1.2133,0;9.1712,-.6364,0;7.7597,-1.7884,0;6.8177,-2.124,0;7.4566,-2.4272,0;-1.9833,.4273,0;-1.4808,-.4373,0;-2.1643,-.2563,0;1.3679,1.5078,0;.3679,1.5078,0;

Duplicates ChEBI190826_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t1.sdf

Formula	C₂₄H₂₃O₆
MW	407.44
InChIKey	GABMPKJJCBSMDN-PCJYGOAJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.5898
PSA	85.97
MR	118.072
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.8081
PM7_Total_Energy_ev	-5030.37738
PM7_Electronic_Energy_ev	-42003.75891
PM7_Dipole_Debye	13.60965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.518
PM7_LUMO_Energy_ev	1.267
PM7_COSMO_Area_square_ang	401.62
PM7_COSMO_Volue_cubic_ang	476.39
PM7_Electron_Affinity_ev	-1.267
PM7_Ionization_Energy_ev	4.518
PM7_Energy_Gap_ev	5.785
PM7_Global_Hardness_ev	2.8925
PM7_Global_Softness_ev	0.34572169403630076
PM7_Chemical_Potential_ev	-1.6255
PM7_Electronigativity_ev	1.6255
PM7_Back_Donation_Energy_ev	-0.723125
PM7_Electrophilicity_ev	0.4567416162489196
OPENEYE_Name	8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-dioxo-3~{H}-pyrano[3,2-b]xanthen-6-olate
SMILES	c1c2c(=CCC(O2)(C)C)c(=O)c3c1oc4cc(=O)c(c(c4c3[O-])CC=C(C)C)OC
Canonical_SMILES	COc1c(=O)cc2c(c1CC=C(C)C)c(O)c1c(o2)cc2c(=CCC(O2)(C)C)c1=O
InChI	1/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8,10-11,27H,7,9H2,1-5H3/p-1/fC24H23O6/h27h/q-1
InChI_3D	1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8,10-11,27H,7,9H2,1-5H3
AuxInfo	1/1/N:19,20,21,22,23,16,24,13,14,2,1,17,4,6,10,7,9,8,3,5,11,15,12,18,28,29,25,30,26,27/E:(1,2)(3,4)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;d1s4;s1d5;d2s3;s2;s4s5;d6s10;d4;s13;d3s5;;d16;s14;s17;s17;s18;s18;;s6s16;s15;s8s9;s7s18;d10;d11;s12s23;s1;s2;s13;s14;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:4.3422,-1.5068,0;.8679,-1.5034,0;1.7358,0,0;5.2154,.0028,0;3.4735,.0022,0;.8679,.5078,0;5.2104,-1.0056,0;3.4738,-1.0058,0;1.7371,-1.0056,0;0,-1.0056,0;4.3415,.5093,0;;6.0865,.5055,0;6.958,-.0058,0;2.6012,.5067,0;.8679,2.5078,0;.0019,3.0078,0;6.9531,-1.0142,0;.0019,4.0078,0;-.8642,2.5078,0;8.6783,-.7204,0;7.2887,-1.9562,0;-1.732,-.005,0;.8679,1.5078,0;2.5985,1.5067,0;2.6038,-1.5045,0;6.0765,-1.5113,0;-.8653,-1.5068,0;4.3398,1.5093,0;-.8675,.4975,0;4.3423,-2.0068,0;.8677,-2.0034,0;6.0883,1.0055,0;7.132,.463,0;7.4499,-.0954,0;1.3009,2.7578,0;.5019,4.0078,0;-.4981,4.0078,0;.0019,4.5078,0;-1.1142,2.9408,0;-.6142,2.0748,0;-1.2972,2.2578,0;8.5943,-.2274,0;8.7622,-1.2133,0;9.1712,-.6364,0;7.7597,-1.7884,0;6.8177,-2.124,0;7.4566,-2.4272,0;-1.9833,.4273,0;-1.4808,-.4373,0;-2.1643,-.2563,0;1.3679,1.5078,0;.3679,1.5078,0;
Duplicates	ChEBI190826_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t1.sdf