CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3718 (1467)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey VKOSQMWSWLZQPA-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 1.95

logP 2.897

PSA 98.36

MR 91.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.60975

PM7_Total_Energy_ev -4492.0304

PM7_Electronic_Energy_ev -32105.04088

PM7_Dipole_Debye 3.24571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 343.9

PM7_COSMO_Volue_cubic_ang 377.74

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 3.166120749565649

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)OC)O

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)OC)O

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

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

AuxInfo 1/0/N:16,17,18,1,2,3,13,4,5,8,15,14,9,7,10,6,11,12,21,19,22,23,24,25,20/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;;;d15;s7s14;s8;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8206,1.4931,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;6.9541,.9939,0;-.8675,1.5031,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9475,3.5016,0;1.3004,-1.748,0;

Duplicates ChEBI3718

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3718.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	VKOSQMWSWLZQPA-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	1.95
logP	2.897
PSA	98.36
MR	91.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.60975
PM7_Total_Energy_ev	-4492.0304
PM7_Electronic_Energy_ev	-32105.04088
PM7_Dipole_Debye	3.24571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	343.9
PM7_COSMO_Volue_cubic_ang	377.74
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	3.166120749565649
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)OC)O
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)OC)O
InChI	1/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
InChI_3D	1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,13,4,5,8,15,14,9,7,10,6,11,12,21,19,22,23,24,25,20/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;;;d15;s7s14;s8;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8206,1.4931,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;6.9541,.9939,0;-.8675,1.5031,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9475,3.5016,0;1.3004,-1.748,0;
Duplicates	ChEBI3718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3718.sdf