CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191571 (105360)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey CCJBNIRSVUKABH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.2172

PSA 105.82

MR 108.895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.38964

PM7_Total_Energy_ev -5530.20297

PM7_Electronic_Energy_ev -45521.90571

PM7_Dipole_Debye 2.54023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 406.09

PM7_COSMO_Volue_cubic_ang 474.33

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.03680164983165

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3OC)OC)OC)OC)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1O)OC)OC

InChI 1/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3

InChI_3D 1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3

AuxInfo 1/0/N:16,17,18,20,19,21,1,2,3,4,7,8,5,14,15,13,9,6,11,10,12,22,24,25,26,27,29,28,30,23/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;;;;d14;s6s13;s15;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;6.9532,-.0061,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.3408,-.5059,0;6.9485,3.0016,0;6.9541,.9939,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.3394,-1.0059,0;

Duplicates ChEBI191571

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191571.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	CCJBNIRSVUKABH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.2172
PSA	105.82
MR	108.895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.38964
PM7_Total_Energy_ev	-5530.20297
PM7_Electronic_Energy_ev	-45521.90571
PM7_Dipole_Debye	2.54023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	406.09
PM7_COSMO_Volue_cubic_ang	474.33
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.03680164983165
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3OC)OC)OC)OC)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1O)OC)OC
InChI	1/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3
InChI_3D	1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3
AuxInfo	1/0/N:16,17,18,20,19,21,1,2,3,4,7,8,5,14,15,13,9,6,11,10,12,22,24,25,26,27,29,28,30,23/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;;;;d14;s6s13;s15;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;6.9532,-.0061,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.3408,-.5059,0;6.9485,3.0016,0;6.9541,.9939,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.3394,-1.0059,0;
Duplicates	ChEBI191571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191571.sdf