CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9395 (4264)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey KAPZSMYEZDLAFB-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 1.5

logP 2.897

PSA 98.36

MR 91.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.86605

PM7_Total_Energy_ev -4491.95284

PM7_Electronic_Energy_ev -32693.86719

PM7_Dipole_Debye 5.11722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 338.51

PM7_COSMO_Volue_cubic_ang 378.83

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 3.147625542230161

OPENEYE_Name 3,5-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(OC)c(OC)cc(c2c(=O)c1O)O

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

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

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,6,9,10,11,7,14,15,13,12,8,21,19,22,23,24,25,20/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;;d14;s8s13;s10;s15;s9s16;s11s17;s12s18;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;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;-2.3827,1.3736,0;.0014,3.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9552,3.0005,0;-1.5182,1.8762,0;.8676,2.5138,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI9395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9395.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	KAPZSMYEZDLAFB-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	1.5
logP	2.897
PSA	98.36
MR	91.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.86605
PM7_Total_Energy_ev	-4491.95284
PM7_Electronic_Energy_ev	-32693.86719
PM7_Dipole_Debye	5.11722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	338.51
PM7_COSMO_Volue_cubic_ang	378.83
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	3.147625542230161
OPENEYE_Name	3,5-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(OC)c(OC)cc(c2c(=O)c1O)O
InChI	1/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3
InChI_3D	1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,6,9,10,11,7,14,15,13,12,8,21,19,22,23,24,25,20/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;;d14;s8s13;s10;s15;s9s16;s11s17;s12s18;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;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;-2.3827,1.3736,0;.0014,3.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9552,3.0005,0;-1.5182,1.8762,0;.8676,2.5138,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI9395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9395.sdf