CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189764 (103912)

Formula C₂₀H₁₆O₉

MW 400.34

InChIKey XOQCFHSJZRFZEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.9432

PSA 94.82

MR 99.522

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.95078

PM7_Total_Energy_ev -5325.81539

PM7_Electronic_Energy_ev -41112.69452

PM7_Dipole_Debye 2.1829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 373.33

PM7_COSMO_Volue_cubic_ang 415.91

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 2.99907996546873

OPENEYE_Name 7,9-dimethoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1c(cc(c2c1OCO2)OC)c3c(c(=O)c4c(o3)cc5c(c4OC)OCO5)OC

Canonical_SMILES COc1cc(cc2c1OCO2)c1oc2cc3OCOc3c(c2c(=O)c1OC)OC

InChI 1/C20H16O9/c1-22-11-4-9(5-12-17(11)27-7-25-12)16-20(24-3)15(21)14-10(29-16)6-13-18(19(14)23-2)28-8-26-13/h4-6H,7-8H2,1-3H3

InChI_3D 1S/C20H16O9/c1-22-11-4-9(5-12-17(11)27-7-25-12)16-20(24-3)15(21)14-10(29-16)6-13-18(19(14)23-2)28-8-26-13/h4-6H,7-8H2,1-3H3

AuxInfo 1/0/N:18,19,20,2,1,3,16,17,4,7,11,6,8,5,14,13,9,10,12,15,21,27,28,29,23,24,25,26,22/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1;d3s5;s3;d6;d8;d2s9;d5s10;s4;s5;d13s14;;;;;;d14;s7s13;s6s16;s8s17;s9s16;s10s17;s11s18;s12s19;s15s20;s1;s2;s3;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-1.7333,-.0033,0;-.8653,-1.507,0;2.6037,-.4989,0;-.8653,-.5012,0;1.7357,1.0057,0;-2.6013,-.5,0;1.7371,0,0;3.4722,-.0024,0;-2.6013,-1.5071,0;3.4726,1.0054,0;-1.7333,-2.0149,0;2.6012,1.5124,0;;.8679,1.5135,0;0,1.0057,0;-4.1511,-1.0035,0;5.0234,.501,0;-2.5993,-3.515,0;3.4652,3.0136,0;-1.521,2.8763,0;.8679,2.5135,0;.8679,-.4978,0;-3.5591,-.1887,0;4.4307,-.3142,0;-3.5591,-1.8181,0;4.4313,1.3165,0;-1.7333,-3.0149,0;2.5998,2.5124,0;-1.5181,1.8763,0;-1.7331,.4967,0;-.4316,-1.7558,0;2.6029,-.9989,0;-4.5226,-1.3381,0;-4.5227,-.6689,0;5.3951,.8354,0;5.3949,.1663,0;-2.8493,-3.082,0;-2.3493,-3.948,0;-3.0323,-3.765,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;

Duplicates ChEBI189764

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189764.sdf

Formula	C₂₀H₁₆O₉
MW	400.34
InChIKey	XOQCFHSJZRFZEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.9432
PSA	94.82
MR	99.522
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.95078
PM7_Total_Energy_ev	-5325.81539
PM7_Electronic_Energy_ev	-41112.69452
PM7_Dipole_Debye	2.1829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	373.33
PM7_COSMO_Volue_cubic_ang	415.91
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	2.99907996546873
OPENEYE_Name	7,9-dimethoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1c(cc(c2c1OCO2)OC)c3c(c(=O)c4c(o3)cc5c(c4OC)OCO5)OC
Canonical_SMILES	COc1cc(cc2c1OCO2)c1oc2cc3OCOc3c(c2c(=O)c1OC)OC
InChI	1/C20H16O9/c1-22-11-4-9(5-12-17(11)27-7-25-12)16-20(24-3)15(21)14-10(29-16)6-13-18(19(14)23-2)28-8-26-13/h4-6H,7-8H2,1-3H3
InChI_3D	1S/C20H16O9/c1-22-11-4-9(5-12-17(11)27-7-25-12)16-20(24-3)15(21)14-10(29-16)6-13-18(19(14)23-2)28-8-26-13/h4-6H,7-8H2,1-3H3
AuxInfo	1/0/N:18,19,20,2,1,3,16,17,4,7,11,6,8,5,14,13,9,10,12,15,21,27,28,29,23,24,25,26,22/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1;d3s5;s3;d6;d8;d2s9;d5s10;s4;s5;d13s14;;;;;;d14;s7s13;s6s16;s8s17;s9s16;s10s17;s11s18;s12s19;s15s20;s1;s2;s3;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-1.7333,-.0033,0;-.8653,-1.507,0;2.6037,-.4989,0;-.8653,-.5012,0;1.7357,1.0057,0;-2.6013,-.5,0;1.7371,0,0;3.4722,-.0024,0;-2.6013,-1.5071,0;3.4726,1.0054,0;-1.7333,-2.0149,0;2.6012,1.5124,0;;.8679,1.5135,0;0,1.0057,0;-4.1511,-1.0035,0;5.0234,.501,0;-2.5993,-3.515,0;3.4652,3.0136,0;-1.521,2.8763,0;.8679,2.5135,0;.8679,-.4978,0;-3.5591,-.1887,0;4.4307,-.3142,0;-3.5591,-1.8181,0;4.4313,1.3165,0;-1.7333,-3.0149,0;2.5998,2.5124,0;-1.5181,1.8763,0;-1.7331,.4967,0;-.4316,-1.7558,0;2.6029,-.9989,0;-4.5226,-1.3381,0;-4.5227,-.6689,0;5.3951,.8354,0;5.3949,.1663,0;-2.8493,-3.082,0;-2.3493,-3.948,0;-3.0323,-3.765,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;
Duplicates	ChEBI189764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189764.sdf