CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186908_s0 (101387)

Formula C₂₉H₃₄O₁₀

MW 542.58

InChIKey NAKDDLYFPVLAAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.64

logP 4.273

PSA 178.64

MR 146.629

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.08331

PM7_Total_Energy_ev -6975.12293

PM7_Electronic_Energy_ev -69914.67969

PM7_Dipole_Debye 7.82011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 510.1

PM7_COSMO_Volue_cubic_ang 616.3

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.823743368072004

OPENEYE_Name 6-ethyl-3-[[3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-pyran-3-yl)methyl]-2,4,6-trihydroxy-5-[(2~{R})-2-methylbutanoyl]phenyl]methyl]-4-hydroxy-5-methyl-pyran-2-one

SMILES c1(c(c(c(c(c1O)Cc2c(c(c(oc2=O)CC)C)O)O)Cc3c(c(c(oc3=O)CC)C)O)O)C(=O)C(C)CC

Canonical_SMILES CC[C@H](C(=O)c1c(O)c(Cc2c(=O)oc(c(c2O)C)CC)c(c(c1O)Cc1c(=O)oc(c(c1O)C)CC)O)C

InChI 1/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3

InChI_3D 1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3/t12-/m1/s1

AuxInfo 1/0/N:22,20,21,23,18,19,28,26,27,24,25,29,9,10,2,3,7,8,13,14,1,17,11,12,6,4,5,15,16,32,38,39,37,35,36,30,31,33,34/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(23,24)(26,27)(28,29)(31,32)(34,35)(36,37)(38,39)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;d7s9;d8s10;d9;d10;s7;s8;s1;s9;s10;;;;;s2s7;s3s8;s13s20;s14s21;s22;s17s23s28;d15;d16;d17;s13s15;s14s16;s4;s5;s6;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s36;s37;s38;s39;/rC:-3.459,-2.0115,0;-2.5981,-.505,0;-4.3331,-.5126,0;-2.5937,-1.5102,0;-4.3287,-1.5178,0;-3.4678,-.0011,0;-.8675,.4975,0;-6.0724,.4746,0;.8675,.4975,0;-7.8074,.4593,0;;-6.9355,-.0305,0;.8675,1.5027,0;-7.8162,1.4645,0;-.8675,1.5027,0;-6.0813,1.4798,0;-3.4546,-3.0115,0;1.7328,-.0038,0;-8.6682,-.0495,0;2.6025,2.4976,0;-9.5599,2.444,0;-6.046,-4.5229,0;-3.8146,-4.3791,0;-1.7328,-.0038,0;-5.2028,-.019,0;1.735,2.0001,0;-8.6881,1.9543,0;-5.1822,-4.0191,0;-4.3184,-3.5153,0;-1.735,2.0001,0;-5.2182,1.9848,0;-2.5864,-3.5077,0;0,2.0104,0;-6.9532,1.9798,0;-1.7262,-2.0076,0;-5.1917,-2.0229,0;-3.4722,.9989,0;0,-1,0;-6.9267,-1.0305,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-8.9226,.3809,0;-8.4138,-.48,0;-9.0986,-.304,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;-9.315,2.88,0;-9.8048,2.0081,0;-9.9958,2.6889,0;-6.2979,-4.091,0;-5.7941,-4.9548,0;-6.4779,-4.7748,0;-4.2465,-4.631,0;-3.3827,-4.1272,0;-3.5627,-4.811,0;-1.9834,.4289,0;-1.4822,-.4364,0;-4.9559,.4158,0;-5.4496,-.4539,0;1.9837,1.5664,0;1.4863,2.4339,0;-8.4432,2.3902,0;-8.933,1.5183,0;-4.9303,-4.451,0;-5.4341,-3.5872,0;-4.5703,-3.0834,0;-1.7247,-2.5076,0;-5.6262,-1.7754,0;-3.0403,1.2508,0;.433,-1.25,0;-7.3575,-1.2843,0;

Duplicates ChEBI186908_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186908_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186908_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186908_s0.sdf

Formula	C₂₉H₃₄O₁₀
MW	542.58
InChIKey	NAKDDLYFPVLAAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.64
logP	4.273
PSA	178.64
MR	146.629
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.08331
PM7_Total_Energy_ev	-6975.12293
PM7_Electronic_Energy_ev	-69914.67969
PM7_Dipole_Debye	7.82011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	510.1
PM7_COSMO_Volue_cubic_ang	616.3
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.823743368072004
OPENEYE_Name	6-ethyl-3-[[3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-pyran-3-yl)methyl]-2,4,6-trihydroxy-5-[(2~{R})-2-methylbutanoyl]phenyl]methyl]-4-hydroxy-5-methyl-pyran-2-one
SMILES	c1(c(c(c(c(c1O)Cc2c(c(c(oc2=O)CC)C)O)O)Cc3c(c(c(oc3=O)CC)C)O)O)C(=O)C(C)CC
Canonical_SMILES	CC[C@H](C(=O)c1c(O)c(Cc2c(=O)oc(c(c2O)C)CC)c(c(c1O)Cc1c(=O)oc(c(c1O)C)CC)O)C
InChI	1/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3
InChI_3D	1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3/t12-/m1/s1
AuxInfo	1/0/N:22,20,21,23,18,19,28,26,27,24,25,29,9,10,2,3,7,8,13,14,1,17,11,12,6,4,5,15,16,32,38,39,37,35,36,30,31,33,34/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(23,24)(26,27)(28,29)(31,32)(34,35)(36,37)(38,39)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;d7s9;d8s10;d9;d10;s7;s8;s1;s9;s10;;;;;s2s7;s3s8;s13s20;s14s21;s22;s17s23s28;d15;d16;d17;s13s15;s14s16;s4;s5;s6;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s36;s37;s38;s39;/rC:-3.459,-2.0115,0;-2.5981,-.505,0;-4.3331,-.5126,0;-2.5937,-1.5102,0;-4.3287,-1.5178,0;-3.4678,-.0011,0;-.8675,.4975,0;-6.0724,.4746,0;.8675,.4975,0;-7.8074,.4593,0;;-6.9355,-.0305,0;.8675,1.5027,0;-7.8162,1.4645,0;-.8675,1.5027,0;-6.0813,1.4798,0;-3.4546,-3.0115,0;1.7328,-.0038,0;-8.6682,-.0495,0;2.6025,2.4976,0;-9.5599,2.444,0;-6.046,-4.5229,0;-3.8146,-4.3791,0;-1.7328,-.0038,0;-5.2028,-.019,0;1.735,2.0001,0;-8.6881,1.9543,0;-5.1822,-4.0191,0;-4.3184,-3.5153,0;-1.735,2.0001,0;-5.2182,1.9848,0;-2.5864,-3.5077,0;0,2.0104,0;-6.9532,1.9798,0;-1.7262,-2.0076,0;-5.1917,-2.0229,0;-3.4722,.9989,0;0,-1,0;-6.9267,-1.0305,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-8.9226,.3809,0;-8.4138,-.48,0;-9.0986,-.304,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;-9.315,2.88,0;-9.8048,2.0081,0;-9.9958,2.6889,0;-6.2979,-4.091,0;-5.7941,-4.9548,0;-6.4779,-4.7748,0;-4.2465,-4.631,0;-3.3827,-4.1272,0;-3.5627,-4.811,0;-1.9834,.4289,0;-1.4822,-.4364,0;-4.9559,.4158,0;-5.4496,-.4539,0;1.9837,1.5664,0;1.4863,2.4339,0;-8.4432,2.3902,0;-8.933,1.5183,0;-4.9303,-4.451,0;-5.4341,-3.5872,0;-4.5703,-3.0834,0;-1.7247,-2.5076,0;-5.6262,-1.7754,0;-3.0403,1.2508,0;.433,-1.25,0;-7.3575,-1.2843,0;
Duplicates	ChEBI186908_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186908_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186908_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186908_s0.sdf