CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180428 (96280)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey OFGHNZOBBMHLFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.33499

PM7_Total_Energy_ev -5081.97319

PM7_Electronic_Energy_ev -38091.06512

PM7_Dipole_Debye 2.06175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 353.81

PM7_COSMO_Volue_cubic_ang 402.21

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.3751678173127986

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

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

Canonical_SMILES COc1c(OC)c(OC)c(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O

InChI 1/C18H16O9/c1-24-16-12(22)10-11(21)13(23)14(7-4-5-8(19)9(20)6-7)27-15(10)17(25-2)18(16)26-3/h4-6,19-20,22-23H,1-3H3

InChI_3D 1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)14(7-4-5-8(19)9(20)6-7)27-15(10)17(25-2)18(16)26-3/h4-6,19-20,22-23H,1-3H3

AuxInfo 1/0/N:17,16,18,1,2,3,4,7,8,5,14,9,15,13,6,11,10,12,21,22,19,23,24,26,25,27,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;d14;s6s13;s7;s8;s9;s15;s10s16;s11s17;s12s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;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;.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;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;.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;-.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;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI180428

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180428.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	OFGHNZOBBMHLFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.33499
PM7_Total_Energy_ev	-5081.97319
PM7_Electronic_Energy_ev	-38091.06512
PM7_Dipole_Debye	2.06175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	353.81
PM7_COSMO_Volue_cubic_ang	402.21
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.3751678173127986
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7,8-trimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)OC)OC)OC)O)O)O
Canonical_SMILES	COc1c(OC)c(OC)c(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O
InChI	1/C18H16O9/c1-24-16-12(22)10-11(21)13(23)14(7-4-5-8(19)9(20)6-7)27-15(10)17(25-2)18(16)26-3/h4-6,19-20,22-23H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)14(7-4-5-8(19)9(20)6-7)27-15(10)17(25-2)18(16)26-3/h4-6,19-20,22-23H,1-3H3
AuxInfo	1/0/N:17,16,18,1,2,3,4,7,8,5,14,9,15,13,6,11,10,12,21,22,19,23,24,26,25,27,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;d14;s6s13;s7;s8;s9;s15;s10s16;s11s17;s12s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;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;.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;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;.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;-.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;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI180428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180428.sdf