CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7545 (3374)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey KRFBMPVGAYGGJE-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 -201.46672

PM7_Total_Energy_ev -4491.86293

PM7_Electronic_Energy_ev -32323.38825

PM7_Dipole_Debye 4.30727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 340.89

PM7_COSMO_Volue_cubic_ang 374.29

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 2.866854418726986

OPENEYE_Name 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O

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

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

AuxInfo 1/0/N:16,18,17,1,2,3,4,13,5,8,15,14,6,9,11,7,12,10,19,21,22,23,25,24,20/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s3d4;s6;s7;d10;d9s11;;s5d13;s6s13;;;;d15;s7s14;s9;s11;s8s16;s10s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.5182,1.8762,0;6.9552,3.0005,0;.8676,2.5138,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;1.3004,-1.748,0;-1.9504,1.6249,0;

Duplicates ChEBI7545

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7545.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7545.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7545.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	KRFBMPVGAYGGJE-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	-201.46672
PM7_Total_Energy_ev	-4491.86293
PM7_Electronic_Energy_ev	-32323.38825
PM7_Dipole_Debye	4.30727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	340.89
PM7_COSMO_Volue_cubic_ang	374.29
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	2.866854418726986
OPENEYE_Name	5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O
InChI	1/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
InChI_3D	1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
AuxInfo	1/0/N:16,18,17,1,2,3,4,13,5,8,15,14,6,9,11,7,12,10,19,21,22,23,25,24,20/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s3d4;s6;s7;d10;d9s11;;s5d13;s6s13;;;;d15;s7s14;s9;s11;s8s16;s10s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.5182,1.8762,0;6.9552,3.0005,0;.8676,2.5138,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;1.3004,-1.748,0;-1.9504,1.6249,0;
Duplicates	ChEBI7545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7545.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7545.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7545.sdf