CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191600 (105380)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey JDVPHCLYMGBZLE-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 2.63

logP 3.2172

PSA 105.82

MR 108.895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.40431

PM7_Total_Energy_ev -5530.43361

PM7_Electronic_Energy_ev -45467.77233

PM7_Dipole_Debye 3.59846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 408.66

PM7_COSMO_Volue_cubic_ang 468.08

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 2.993077925916196

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)OC)OC)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC

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

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

AuxInfo 1/0/N:16,17,21,19,18,20,1,2,3,4,7,8,5,14,9,13,6,15,11,10,12,22,24,25,26,30,28,27,29,23/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;;;;d14;s6s13;s9;s7s16;s8s17;s10s18;s11s19;s12s20;s15s21;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;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;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;-.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;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;

Duplicates ChEBI191600

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191600.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	JDVPHCLYMGBZLE-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	2.63
logP	3.2172
PSA	105.82
MR	108.895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.40431
PM7_Total_Energy_ev	-5530.43361
PM7_Electronic_Energy_ev	-45467.77233
PM7_Dipole_Debye	3.59846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	408.66
PM7_COSMO_Volue_cubic_ang	468.08
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	2.993077925916196
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7,8-tetramethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)OC)OC)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC
InChI	1/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-18(26-3)14(22)13-15(23)19(27-4)21(29-6)20(28-5)17(13)30-16/h7-9,23H,1-6H3
InChI_3D	1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-18(26-3)14(22)13-15(23)19(27-4)21(29-6)20(28-5)17(13)30-16/h7-9,23H,1-6H3
AuxInfo	1/0/N:16,17,21,19,18,20,1,2,3,4,7,8,5,14,9,13,6,15,11,10,12,22,24,25,26,30,28,27,29,23/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;;;;d14;s6s13;s9;s7s16;s8s17;s10s18;s11s19;s12s20;s15s21;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;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;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;-.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;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;
Duplicates	ChEBI191600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191600.sdf