CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3248 (1142)

Formula C₂₆H₃₀O₈

MW 470.52

InChIKey KQDGTUWOPKXJII-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 11

Unbranched_Chain 3

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 2.89

logP 4.7864

PSA 133.52

MR 129.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.62601

PM7_Total_Energy_ev -5961.40138

PM7_Electronic_Energy_ev -55772.1139

PM7_Dipole_Debye 5.1336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 456.53

PM7_COSMO_Volue_cubic_ang 554.02

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 2.5784839296730415

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

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

Canonical_SMILES CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O

InChI 1/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3

InChI_3D 1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3

AuxInfo 1/0/N:22,18,19,20,21,23,26,25,13,14,24,4,16,1,5,6,15,3,2,10,8,9,11,12,7,17,28,27,32,30,31,33,34,29/E:(4,5)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1d5;d2s5;d3s4;s3d6;d4s6;s1;d13;s2;s3;s14;s4;s16;s17;s17;;;s5s6;s15;s22s25;d15;d16;s7s17;s8;s9;s10;s11;s12s23;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;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;4.0803,2.6463,0;5.2002,.6961,0;-1.731,4.0129,0;-.2135,-3.8849,0;-.8653,-.5013,0;.0014,3.0135,0;-.8648,3.5132,0;1.7335,3.0141,0;-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;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.4811,4.446,0;-1.9808,3.5798,0;-2.1641,4.2627,0;.2865,-3.8857,0;-.7135,-3.8842,0;-.2142,-4.3849,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.2484,2.5804,0;.2513,3.4466,0;-1.1146,3.0801,0;-.6149,3.9463,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;

Duplicates ChEBI3248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3248.sdf

Formula	C₂₆H₃₀O₈
MW	470.52
InChIKey	KQDGTUWOPKXJII-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	11
Unbranched_Chain	3
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	2.89
logP	4.7864
PSA	133.52
MR	129.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.62601
PM7_Total_Energy_ev	-5961.40138
PM7_Electronic_Energy_ev	-55772.1139
PM7_Dipole_Debye	5.1336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	456.53
PM7_COSMO_Volue_cubic_ang	554.02
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	2.5784839296730415
OPENEYE_Name	1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]butan-1-one
SMILES	c12c(c(c(c(c1O)Cc3c(c(c(c(c3OC)C)O)C(=O)C)O)O)C(=O)CCC)OC(C=C2)(C)C
Canonical_SMILES	CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O
InChI	1/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3
InChI_3D	1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3
AuxInfo	1/0/N:22,18,19,20,21,23,26,25,13,14,24,4,16,1,5,6,15,3,2,10,8,9,11,12,7,17,28,27,32,30,31,33,34,29/E:(4,5)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1d5;d2s5;d3s4;s3d6;d4s6;s1;d13;s2;s3;s14;s4;s16;s17;s17;;;s5s6;s15;s22s25;d15;d16;s7s17;s8;s9;s10;s11;s12s23;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;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;4.0803,2.6463,0;5.2002,.6961,0;-1.731,4.0129,0;-.2135,-3.8849,0;-.8653,-.5013,0;.0014,3.0135,0;-.8648,3.5132,0;1.7335,3.0141,0;-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;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.4811,4.446,0;-1.9808,3.5798,0;-2.1641,4.2627,0;.2865,-3.8857,0;-.7135,-3.8842,0;-.2142,-4.3849,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.2484,2.5804,0;.2513,3.4466,0;-1.1146,3.0801,0;-.6149,3.9463,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;
Duplicates	ChEBI3248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3248.sdf