CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193269 (106634)

Formula C₁₉H₁₈O₉

MW 390.35

InChIKey DPTBDDFTEJUSPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.6112

PSA 127.82

MR 99.957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.20989

PM7_Total_Energy_ev -5231.51206

PM7_Electronic_Energy_ev -40572.13412

PM7_Dipole_Debye 2.45677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 370.68

PM7_COSMO_Volue_cubic_ang 427.93

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.321180247977722

OPENEYE_Name 3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one

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

Canonical_SMILES COc1cc(ccc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1O)O)OC

InChI 1/C19H18O9/c1-24-10-7-8(5-6-9(10)20)15-14(23)12(21)11-13(22)17(25-2)19(27-4)18(26-3)16(11)28-15/h5-7,20,22-23H,1-4H3

InChI_3D 1S/C19H18O9/c1-24-10-7-8(5-6-9(10)20)15-14(23)12(21)11-13(22)17(25-2)19(27-4)18(26-3)16(11)28-15/h5-7,20,22-23H,1-4H3

AuxInfo 1/0/N:16,18,17,19,1,2,3,4,7,8,5,14,9,15,13,6,11,10,12,22,20,23,24,25,27,26,28,21/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;;d14;s6s13;s7;s9;s15;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;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;6.9532,-.0061,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9541,.9939,0;.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;6.4532,-.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;6.9475,3.5016,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI193269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193269.sdf

Formula	C₁₉H₁₈O₉
MW	390.35
InChIKey	DPTBDDFTEJUSPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.6112
PSA	127.82
MR	99.957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.20989
PM7_Total_Energy_ev	-5231.51206
PM7_Electronic_Energy_ev	-40572.13412
PM7_Dipole_Debye	2.45677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	370.68
PM7_COSMO_Volue_cubic_ang	427.93
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.321180247977722
OPENEYE_Name	3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)OC)OC)OC)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1O)O)OC
InChI	1/C19H18O9/c1-24-10-7-8(5-6-9(10)20)15-14(23)12(21)11-13(22)17(25-2)19(27-4)18(26-3)16(11)28-15/h5-7,20,22-23H,1-4H3
InChI_3D	1S/C19H18O9/c1-24-10-7-8(5-6-9(10)20)15-14(23)12(21)11-13(22)17(25-2)19(27-4)18(26-3)16(11)28-15/h5-7,20,22-23H,1-4H3
AuxInfo	1/0/N:16,18,17,19,1,2,3,4,7,8,5,14,9,15,13,6,11,10,12,22,20,23,24,25,27,26,28,21/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;;d14;s6s13;s7;s9;s15;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;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;6.9532,-.0061,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9541,.9939,0;.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;6.4532,-.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;6.9475,3.5016,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI193269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193269.sdf