CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6657 (2972)

Formula C₂₁H₂₄O₈

MW 404.42

InChIKey JXSPGOIAWPYMGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 3.139

PSA 133.52

MR 107.292

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.14468

PM7_Total_Energy_ev -5265.99463

PM7_Electronic_Energy_ev -44832.80002

PM7_Dipole_Debye 9.42486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 387.02

PM7_COSMO_Volue_cubic_ang 459.35

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.907111199339347

OPENEYE_Name 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone

SMILES c1(c(c(c(c(c1O)Cc2c(c(c(c(c2OC)C)O)C(=O)C)O)OC)C)O)C(=O)C

Canonical_SMILES COc1c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C

InChI 1/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3

InChI_3D 1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3

AuxInfo 1/0/N:15,16,17,18,19,20,21,3,4,13,14,5,6,1,2,7,8,9,10,11,12,22,23,24,25,26,27,28,29/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;s13;s14;;;s5s6;d13;d14;s7;s8;s9;s10;s11s19;s12s20;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;s27;/rC:;3.47,4.0003,0;-.8675,1.5027,0;4.3375,2.4976,0;.8675,1.5027,0;2.6025,2.4976,0;-.8675,.4975,0;4.3375,3.5028,0;.8675,.4975,0;2.6025,3.5028,0;0,2.0104,0;3.47,1.9899,0;0,-1,0;3.47,5.0003,0;-2.3856,2.3732,0;5.8556,1.6271,0;.866,-1.5,0;4.336,5.5003,0;-.866,3.5104,0;4.336,.4899,0;1.735,2.0001,0;-.866,-1.5,0;2.604,5.5003,0;-1.7328,-.0038,0;5.2028,4.004,0;1.7328,-.0038,0;1.7372,4.004,0;0,3.0104,0;3.47,.9899,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;6.1043,2.0608,0;5.6069,1.1933,0;6.2894,1.3783,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;4.586,5.0673,0;4.086,5.9333,0;4.769,5.7503,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.586,.9229,0;4.086,.0569,0;4.769,.2399,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.7321,-.5038,0;5.6362,3.7547,0;2.1662,.2456,0;1.3038,3.7547,0;

Duplicates ChEBI6657

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6657.sdf

Formula	C₂₁H₂₄O₈
MW	404.42
InChIKey	JXSPGOIAWPYMGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	3.139
PSA	133.52
MR	107.292
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.14468
PM7_Total_Energy_ev	-5265.99463
PM7_Electronic_Energy_ev	-44832.80002
PM7_Dipole_Debye	9.42486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	387.02
PM7_COSMO_Volue_cubic_ang	459.35
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.907111199339347
OPENEYE_Name	1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
SMILES	c1(c(c(c(c(c1O)Cc2c(c(c(c(c2OC)C)O)C(=O)C)O)OC)C)O)C(=O)C
Canonical_SMILES	COc1c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C
InChI	1/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3
InChI_3D	1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3
AuxInfo	1/0/N:15,16,17,18,19,20,21,3,4,13,14,5,6,1,2,7,8,9,10,11,12,22,23,24,25,26,27,28,29/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;s13;s14;;;s5s6;d13;d14;s7;s8;s9;s10;s11s19;s12s20;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;s27;/rC:;3.47,4.0003,0;-.8675,1.5027,0;4.3375,2.4976,0;.8675,1.5027,0;2.6025,2.4976,0;-.8675,.4975,0;4.3375,3.5028,0;.8675,.4975,0;2.6025,3.5028,0;0,2.0104,0;3.47,1.9899,0;0,-1,0;3.47,5.0003,0;-2.3856,2.3732,0;5.8556,1.6271,0;.866,-1.5,0;4.336,5.5003,0;-.866,3.5104,0;4.336,.4899,0;1.735,2.0001,0;-.866,-1.5,0;2.604,5.5003,0;-1.7328,-.0038,0;5.2028,4.004,0;1.7328,-.0038,0;1.7372,4.004,0;0,3.0104,0;3.47,.9899,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;6.1043,2.0608,0;5.6069,1.1933,0;6.2894,1.3783,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;4.586,5.0673,0;4.086,5.9333,0;4.769,5.7503,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.586,.9229,0;4.086,.0569,0;4.769,.2399,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.7321,-.5038,0;5.6362,3.7547,0;2.1662,.2456,0;1.3038,3.7547,0;
Duplicates	ChEBI6657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6657.sdf