CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9024 (4056)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey DWZAJFZEYZIHPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.897

PSA 98.36

MR 91.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.54665

PM7_Total_Energy_ev -4491.88419

PM7_Electronic_Energy_ev -32393.80093

PM7_Dipole_Debye 5.43872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 343.57

PM7_COSMO_Volue_cubic_ang 377.12

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.0184724135810064

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)OC

Canonical_SMILES COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC

InChI 1/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3

InChI_3D 1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,6,9,10,8,7,11,14,13,12,15,21,22,19,23,24,25,20/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;;;d14;s8s13;s10;s11;s9s16;s12s17;s15s18;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;-.8639,-1.5013,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-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;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI9024

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9024.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	DWZAJFZEYZIHPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.897
PSA	98.36
MR	91.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.54665
PM7_Total_Energy_ev	-4491.88419
PM7_Electronic_Energy_ev	-32393.80093
PM7_Dipole_Debye	5.43872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	343.57
PM7_COSMO_Volue_cubic_ang	377.12
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.0184724135810064
OPENEYE_Name	5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC
InChI	1/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
InChI_3D	1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,6,9,10,8,7,11,14,13,12,15,21,22,19,23,24,25,20/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;;;d14;s8s13;s10;s11;s9s16;s12s17;s15s18;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;-.8639,-1.5013,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-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;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI9024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9024.sdf