CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180418 (96270)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey VGHXMADJWRYELS-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 0.62

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.25726

PM7_Total_Energy_ev -5082.24227

PM7_Electronic_Energy_ev -37504.29374

PM7_Dipole_Debye 2.36609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 357.34

PM7_COSMO_Volue_cubic_ang 396.25

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.133975769897347

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

SMILES c1c(cc(c(c1O)O)OC)c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC

Canonical_SMILES COc1cc(cc(c1O)O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O

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

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

AuxInfo 1/0/N:16,18,17,1,2,13,3,15,6,14,7,4,10,8,11,5,12,9,19,21,23,22,24,25,27,26,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;;d4;s1;d2;s4;s5;d6s7;d9;d8s11;;s3d13;s4s13;;;;d15;s5s14;s6;s8;s10;s11;s7s16;s9s17;s12s18;s1;s2;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;.868,-.4978,0;.868,1.5138,0;6.088,2.5025,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3488,4.5014,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;.8675,-1.4978,0;6.9552,3.0005,0;-1.5182,1.8762,0;5.2151,4.002,0;.8676,2.5138,0;-.8653,-.5013,0;5.2061,.4968,0;3.9112,2.7518,0;3.9084,-.2548,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;6.9404,.4928,0;1.3004,-1.748,0;7.3876,2.7495,0;-1.9504,1.6249,0;

Duplicates ChEBI180418

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180418.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	VGHXMADJWRYELS-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	0.62
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.25726
PM7_Total_Energy_ev	-5082.24227
PM7_Electronic_Energy_ev	-37504.29374
PM7_Dipole_Debye	2.36609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	357.34
PM7_COSMO_Volue_cubic_ang	396.25
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.133975769897347
OPENEYE_Name	2-(3,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-6,8-dimethoxy-chromen-4-one
SMILES	c1c(cc(c(c1O)O)OC)c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC
Canonical_SMILES	COc1cc(cc(c1O)O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O
InChI	1/C18H16O9/c1-24-11-5-7(4-9(20)13(11)21)10-6-8(19)12-14(22)17(25-2)15(23)18(26-3)16(12)27-10/h4-6,20-23H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-11-5-7(4-9(20)13(11)21)10-6-8(19)12-14(22)17(25-2)15(23)18(26-3)16(12)27-10/h4-6,20-23H,1-3H3
AuxInfo	1/0/N:16,18,17,1,2,13,3,15,6,14,7,4,10,8,11,5,12,9,19,21,23,22,24,25,27,26,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;;d4;s1;d2;s4;s5;d6s7;d9;d8s11;;s3d13;s4s13;;;;d15;s5s14;s6;s8;s10;s11;s7s16;s9s17;s12s18;s1;s2;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;.868,-.4978,0;.868,1.5138,0;6.088,2.5025,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3488,4.5014,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;.8675,-1.4978,0;6.9552,3.0005,0;-1.5182,1.8762,0;5.2151,4.002,0;.8676,2.5138,0;-.8653,-.5013,0;5.2061,.4968,0;3.9112,2.7518,0;3.9084,-.2548,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;6.9404,.4928,0;1.3004,-1.748,0;7.3876,2.7495,0;-1.9504,1.6249,0;
Duplicates	ChEBI180418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180418.sdf