CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180419 (96271)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey XGJUUNRZFPFMOK-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 0.74

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.44494

PM7_Total_Energy_ev -5082.25938

PM7_Electronic_Energy_ev -38610.68729

PM7_Dipole_Debye 5.58097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 349.17

PM7_COSMO_Volue_cubic_ang 402.72

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 2.9699082616627575

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

SMILES c1cc(c(c(c1O)c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC)O

Canonical_SMILES COc1c(O)ccc(c1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O)O

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

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

AuxInfo 1/0/N:16,18,17,1,2,13,6,7,15,14,4,3,8,11,9,5,12,10,21,22,19,23,24,25,27,26,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s3;s4d7;s5;d10;d8s11;;s4d13;s3s13;;;;d15;s5s14;s6;s7;s8;s11;s9s16;s10s17;s12s18;s1;s2;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.2112,3.0046,0;6.079,2.5076,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;4.344,2.5066,0;6.0796,1.5024,0;.868,-.4978,0;5.2124,.9942,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.0794,-.5053,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.4784,3.0073,0;6.9474,1.0055,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.213,-.0058,0;.8676,2.5138,0;-.8653,-.5013,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9084,-.2548,0;6.3291,-.0721,0;6.5125,-.755,0;5.8296,-.9384,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.0451,2.7577,0;7.3795,1.2571,0;1.3004,-1.748,0;-1.9504,1.6249,0;

Duplicates ChEBI180419

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180419.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	XGJUUNRZFPFMOK-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	0.74
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.44494
PM7_Total_Energy_ev	-5082.25938
PM7_Electronic_Energy_ev	-38610.68729
PM7_Dipole_Debye	5.58097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	349.17
PM7_COSMO_Volue_cubic_ang	402.72
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	2.9699082616627575
OPENEYE_Name	2-(3,6-dihydroxy-2-methoxy-phenyl)-5,7-dihydroxy-6,8-dimethoxy-chromen-4-one
SMILES	c1cc(c(c(c1O)c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC)O
Canonical_SMILES	COc1c(O)ccc(c1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O)O
InChI	1/C18H16O9/c1-24-15-8(20)5-4-7(19)11(15)10-6-9(21)12-13(22)17(25-2)14(23)18(26-3)16(12)27-10/h4-6,19-20,22-23H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-15-8(20)5-4-7(19)11(15)10-6-9(21)12-13(22)17(25-2)14(23)18(26-3)16(12)27-10/h4-6,19-20,22-23H,1-3H3
AuxInfo	1/0/N:16,18,17,1,2,13,6,7,15,14,4,3,8,11,9,5,12,10,21,22,19,23,24,25,27,26,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s3;s4d7;s5;d10;d8s11;;s4d13;s3s13;;;;d15;s5s14;s6;s7;s8;s11;s9s16;s10s17;s12s18;s1;s2;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.2112,3.0046,0;6.079,2.5076,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;4.344,2.5066,0;6.0796,1.5024,0;.868,-.4978,0;5.2124,.9942,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.0794,-.5053,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.4784,3.0073,0;6.9474,1.0055,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.213,-.0058,0;.8676,2.5138,0;-.8653,-.5013,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9084,-.2548,0;6.3291,-.0721,0;6.5125,-.755,0;5.8296,-.9384,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.0451,2.7577,0;7.3795,1.2571,0;1.3004,-1.748,0;-1.9504,1.6249,0;
Duplicates	ChEBI180419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180419.sdf