CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5992 (2611)

Formula C₂₆H₃₀O₈

MW 470.52

InChIKey BYAZINICHUCWIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

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 2.82

logP 4.6423

PSA 133.52

MR 129.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.51214

PM7_Total_Energy_ev -5961.42291

PM7_Electronic_Energy_ev -56341.89021

PM7_Dipole_Debye 8.72591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 445.53

PM7_COSMO_Volue_cubic_ang 553.2

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 3.1258624333196554

OPENEYE_Name 1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]-2-methyl-propan-1-one

SMILES c12c(c(c(c(c1O)Cc3c(c(c(c(c3OC)C)O)C(=O)C)O)O)C(=O)C(C)C)OC(C=C2)(C)C

Canonical_SMILES COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C(C)C)(C)C)c(O)c(c(c1C)O)C(=O)C

InChI 1/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3

InChI_3D 1S/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3

AuxInfo 1/0/N:22,23,18,19,20,21,24,13,14,25,26,4,16,1,5,6,3,2,15,10,8,9,11,12,7,17,28,27,32,30,31,33,34,29/E:(1,2)(5,6)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1d5;d2s5;d3s4;s3d6;d4s6;s1;d13;s2;s3;s14;s4;s16;s17;s17;;;;s5s6;s15s22s23;d15;d16;s7s17;s8;s9;s10;s11;s12s24;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;s32;s33;/rC:1.736,-.0012,0;.868,1.5138,0;-3.4657,-.9998,0;-2.6004,-2.5037,0;;-1.7306,-1.0025,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;-3.4701,-1.9998,0;-2.6004,-.4986,0;-1.7262,-2.0076,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;-4.331,-.4985,0;3.4774,1.0034,0;-2.6048,-3.5037,0;-4.3295,.5015,0;3.8219,1.9422,0;5.2002,.6961,0;2.5993,3.5144,0;1.2332,3.88,0;-.2135,-3.8849,0;-.8653,-.5013,0;1.7335,3.0141,0;.0014,3.0135,0;-5.1978,-.9972,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-2.6003,.5014,0;-.212,-2.8849,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.1048,-3.5015,0;-2.1048,-3.506,0;-2.607,-4.0037,0;-4.8295,.5022,0;-3.8295,.5007,0;-4.3287,1.0015,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;2.3492,3.9473,0;2.8495,3.0815,0;3.0323,3.7646,0;1.6661,4.1301,0;.8003,3.6298,0;.983,4.3129,0;.2865,-3.8857,0;-.7135,-3.8842,0;-.2142,-4.3849,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.9837,2.5812,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;

Duplicates ChEBI5992

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5992.sdf

Formula	C₂₆H₃₀O₈
MW	470.52
InChIKey	BYAZINICHUCWIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
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	2.82
logP	4.6423
PSA	133.52
MR	129.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.51214
PM7_Total_Energy_ev	-5961.42291
PM7_Electronic_Energy_ev	-56341.89021
PM7_Dipole_Debye	8.72591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	445.53
PM7_COSMO_Volue_cubic_ang	553.2
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	3.1258624333196554
OPENEYE_Name	1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]-2-methyl-propan-1-one
SMILES	c12c(c(c(c(c1O)Cc3c(c(c(c(c3OC)C)O)C(=O)C)O)O)C(=O)C(C)C)OC(C=C2)(C)C
Canonical_SMILES	COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C(C)C)(C)C)c(O)c(c(c1C)O)C(=O)C
InChI	1/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3
InChI_3D	1S/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3
AuxInfo	1/0/N:22,23,18,19,20,21,24,13,14,25,26,4,16,1,5,6,3,2,15,10,8,9,11,12,7,17,28,27,32,30,31,33,34,29/E:(1,2)(5,6)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1d5;d2s5;d3s4;s3d6;d4s6;s1;d13;s2;s3;s14;s4;s16;s17;s17;;;;s5s6;s15s22s23;d15;d16;s7s17;s8;s9;s10;s11;s12s24;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;s32;s33;/rC:1.736,-.0012,0;.868,1.5138,0;-3.4657,-.9998,0;-2.6004,-2.5037,0;;-1.7306,-1.0025,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;-3.4701,-1.9998,0;-2.6004,-.4986,0;-1.7262,-2.0076,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;-4.331,-.4985,0;3.4774,1.0034,0;-2.6048,-3.5037,0;-4.3295,.5015,0;3.8219,1.9422,0;5.2002,.6961,0;2.5993,3.5144,0;1.2332,3.88,0;-.2135,-3.8849,0;-.8653,-.5013,0;1.7335,3.0141,0;.0014,3.0135,0;-5.1978,-.9972,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-2.6003,.5014,0;-.212,-2.8849,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.1048,-3.5015,0;-2.1048,-3.506,0;-2.607,-4.0037,0;-4.8295,.5022,0;-3.8295,.5007,0;-4.3287,1.0015,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;2.3492,3.9473,0;2.8495,3.0815,0;3.0323,3.7646,0;1.6661,4.1301,0;.8003,3.6298,0;.983,4.3129,0;.2865,-3.8857,0;-.7135,-3.8842,0;-.2142,-4.3849,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.9837,2.5812,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;
Duplicates	ChEBI5992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5992.sdf