CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180422 (96274)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey NEEAZBRBEVXSIZ-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 0.18

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.14161

PM7_Total_Energy_ev -5082.29122

PM7_Electronic_Energy_ev -38046.31745

PM7_Dipole_Debye 4.8208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 358.48

PM7_COSMO_Volue_cubic_ang 400.8

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.8575720855083273

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

SMILES c1c(c(cc(c1O)O)OC)c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC

Canonical_SMILES COc1cc(O)c(cc1c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)O

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

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

AuxInfo 1/0/N:16,17,18,1,3,2,4,7,10,8,9,6,5,11,14,13,12,15,21,23,22,24,19,25,26,27,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2;d3s4;s3d7;d5;d8s11;s4;s5;d13s14;;;;d14;s6s13;s7;s8;s10;s11;s9s16;s12s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;.868,1.5138,0;5.2157,3.002,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;0,1.0057,0;4.344,2.5014,0;6.088,2.5025,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4793,4.0022,0;-.8639,-1.5013,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;6.9552,3.0005,0;.8675,-1.4978,0;3.4784,3.0022,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2061,.4968,0;.8678,2.0138,0;5.2154,3.502,0;2.9793,4.0026,0;3.9793,4.0017,0;3.4798,4.5022,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9404,.4928,0;-1.2998,1.2518,0;7.3876,2.7495,0;1.3004,-1.748,0;

Duplicates ChEBI180422

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180422.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	NEEAZBRBEVXSIZ-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	0.18
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.14161
PM7_Total_Energy_ev	-5082.29122
PM7_Electronic_Energy_ev	-38046.31745
PM7_Dipole_Debye	4.8208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	358.48
PM7_COSMO_Volue_cubic_ang	400.8
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.8575720855083273
OPENEYE_Name	2-(4,5-dihydroxy-2-methoxy-phenyl)-5,7-dihydroxy-3,6-dimethoxy-chromen-4-one
SMILES	c1c(c(cc(c1O)O)OC)c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC
Canonical_SMILES	COc1cc(O)c(cc1c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)O
InChI	1/C18H16O9/c1-24-11-5-9(20)8(19)4-7(11)16-18(26-3)15(23)13-12(27-16)6-10(21)17(25-2)14(13)22/h4-6,19-22H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-11-5-9(20)8(19)4-7(11)16-18(26-3)15(23)13-12(27-16)6-10(21)17(25-2)14(13)22/h4-6,19-22H,1-3H3
AuxInfo	1/0/N:16,17,18,1,3,2,4,7,10,8,9,6,5,11,14,13,12,15,21,23,22,24,19,25,26,27,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2;d3s4;s3d7;d5;d8s11;s4;s5;d13s14;;;;d14;s6s13;s7;s8;s10;s11;s9s16;s12s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;.868,1.5138,0;5.2157,3.002,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;0,1.0057,0;4.344,2.5014,0;6.088,2.5025,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4793,4.0022,0;-.8639,-1.5013,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;6.9552,3.0005,0;.8675,-1.4978,0;3.4784,3.0022,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2061,.4968,0;.8678,2.0138,0;5.2154,3.502,0;2.9793,4.0026,0;3.9793,4.0017,0;3.4798,4.5022,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9404,.4928,0;-1.2998,1.2518,0;7.3876,2.7495,0;1.3004,-1.748,0;
Duplicates	ChEBI180422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180422.sdf