CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8234 (3683)

Formula C₂₉H₃₀O₈

MW 506.55

InChIKey KGNWKZGVYSTAOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 4.3723

PSA 122.52

MR 137.2

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.92339

PM7_Total_Energy_ev -6329.09024

PM7_Electronic_Energy_ev -63297.21056

PM7_Dipole_Debye 5.03835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 464.9

PM7_COSMO_Volue_cubic_ang 614.24

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.7162421975830107

OPENEYE_Name methyl 4-hydroxy-3-[(2~{S},3~{S})-6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydrobenzofuran-3-yl]benzoate

SMILES c1ccc(cc1)CCC(=O)c2c3c(c(cc2O)OC)C(C(O3)C(C)(C)O)c4cc(ccc4O)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(c(c1)[C@H]1c2c(OC)cc(c(c2O[C@@H]1C(O)(C)C)C(=O)CCc1ccccc1)O)O

InChI 1/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3

InChI_3D 1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1

AuxInfo 1/0/N:23,24,25,26,1,2,3,5,6,27,4,28,7,8,9,14,10,12,16,19,17,18,21,11,13,15,22,20,29,33,30,34,31,35,36,37,32/E:(1,2)(6,7)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;;s8;;d5s6;d11s13;s7d12;d9s11;s9d13;s11;s10;s12s13;s21;;;;;s14;s19s27;s22s23s24;d19;d20;s15s22;s16;s17;s29;s18s25;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;/rC:-3.4711,5.019,0;-2.6065,5.5215,0;-3.474,4.019,0;5.9502,-2.1824,0;-1.736,5.0189,0;-2.6035,3.5164,0;5.0812,-2.6876,0;5.0784,-.6824,0;;5.9444,-1.1824,0;.868,1.5138,0;4.2093,-1.1876,0;1.736,-.0012,0;-1.7301,4.0138,0;1.736,1.0058,0;4.2063,-2.1927,0;0,1.0058,0;.868,-.4978,0;.868,2.5138,0;6.809,-.6799,0;2.6938,-.3125,0;3.2858,.5023,0;3.917,2.4165,0;5.3293,2.3426,0;.0008,-2.7473,0;7.6706,.8226,0;-.864,3.5138,0;.002,3.0138,0;4.5862,1.6734,0;1.734,3.0138,0;7.6765,-1.1774,0;2.6938,1.3169,0;3.3417,-2.6952,0;-.8675,1.5032,0;5.2554,.9303,0;.8671,-2.2478,0;6.8061,.3201,0;-3.9041,5.269,0;-2.6073,6.0215,0;-3.9074,3.7696,0;6.3843,-2.4305,0;-1.3037,5.2702,0;-2.605,3.0164,0;5.0841,-3.1876,0;5.0776,-.1824,0;-.4327,-.2506,0;2.4904,-.7693,0;3.6574,.1677,0;4.2886,2.7511,0;3.5455,2.0819,0;3.5824,2.788,0;5.6639,1.971,0;5.7008,2.6772,0;4.9947,2.7141,0;-.249,-2.3142,0;.2506,-3.1805,0;-.4323,-2.9971,0;7.4194,1.2549,0;7.9219,.3903,0;8.1029,1.0739,0;-.614,3.9468,0;-1.1141,3.0808,0;-.248,2.5808,0;.252,3.4468,0;3.3432,-3.1952,0;-1.2998,1.252,0;5.7445,1.0343,0;

Duplicates ChEBI8234

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8234.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8234.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8234.sdf

Formula	C₂₉H₃₀O₈
MW	506.55
InChIKey	KGNWKZGVYSTAOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	4.3723
PSA	122.52
MR	137.2
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.92339
PM7_Total_Energy_ev	-6329.09024
PM7_Electronic_Energy_ev	-63297.21056
PM7_Dipole_Debye	5.03835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	464.9
PM7_COSMO_Volue_cubic_ang	614.24
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.7162421975830107
OPENEYE_Name	methyl 4-hydroxy-3-[(2~{S},3~{S})-6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydrobenzofuran-3-yl]benzoate
SMILES	c1ccc(cc1)CCC(=O)c2c3c(c(cc2O)OC)C(C(O3)C(C)(C)O)c4cc(ccc4O)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(c(c1)[C@H]1c2c(OC)cc(c(c2O[C@@H]1C(O)(C)C)C(=O)CCc1ccccc1)O)O
InChI	1/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3
InChI_3D	1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1
AuxInfo	1/0/N:23,24,25,26,1,2,3,5,6,27,4,28,7,8,9,14,10,12,16,19,17,18,21,11,13,15,22,20,29,33,30,34,31,35,36,37,32/E:(1,2)(6,7)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;;s8;;d5s6;d11s13;s7d12;d9s11;s9d13;s11;s10;s12s13;s21;;;;;s14;s19s27;s22s23s24;d19;d20;s15s22;s16;s17;s29;s18s25;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;/rC:-3.4711,5.019,0;-2.6065,5.5215,0;-3.474,4.019,0;5.9502,-2.1824,0;-1.736,5.0189,0;-2.6035,3.5164,0;5.0812,-2.6876,0;5.0784,-.6824,0;;5.9444,-1.1824,0;.868,1.5138,0;4.2093,-1.1876,0;1.736,-.0012,0;-1.7301,4.0138,0;1.736,1.0058,0;4.2063,-2.1927,0;0,1.0058,0;.868,-.4978,0;.868,2.5138,0;6.809,-.6799,0;2.6938,-.3125,0;3.2858,.5023,0;3.917,2.4165,0;5.3293,2.3426,0;.0008,-2.7473,0;7.6706,.8226,0;-.864,3.5138,0;.002,3.0138,0;4.5862,1.6734,0;1.734,3.0138,0;7.6765,-1.1774,0;2.6938,1.3169,0;3.3417,-2.6952,0;-.8675,1.5032,0;5.2554,.9303,0;.8671,-2.2478,0;6.8061,.3201,0;-3.9041,5.269,0;-2.6073,6.0215,0;-3.9074,3.7696,0;6.3843,-2.4305,0;-1.3037,5.2702,0;-2.605,3.0164,0;5.0841,-3.1876,0;5.0776,-.1824,0;-.4327,-.2506,0;2.4904,-.7693,0;3.6574,.1677,0;4.2886,2.7511,0;3.5455,2.0819,0;3.5824,2.788,0;5.6639,1.971,0;5.7008,2.6772,0;4.9947,2.7141,0;-.249,-2.3142,0;.2506,-3.1805,0;-.4323,-2.9971,0;7.4194,1.2549,0;7.9219,.3903,0;8.1029,1.0739,0;-.614,3.9468,0;-1.1141,3.0808,0;-.248,2.5808,0;.252,3.4468,0;3.3432,-3.1952,0;-1.2998,1.252,0;5.7445,1.0343,0;
Duplicates	ChEBI8234
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8234.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8234.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8234.sdf