CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191007_s0 (104872)

Formula C₂₆H₃₄O₆

MW 442.55

InChIKey TYDBFNAOFZIICW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 5.307

PSA 100.9

MR 124.231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.61665

PM7_Total_Energy_ev -5425.6513

PM7_Electronic_Energy_ev -51796.41657

PM7_Dipole_Debye 5.13117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 433.49

PM7_COSMO_Volue_cubic_ang 549.56

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.98336695769366

OPENEYE_Name (9~{S})-6,8-dihydroxy-9-isobutyl-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9~{H}-xanthene-1,3-dione

SMILES c1c2c(c(c(c1O)C(=O)CC(C)C)O)C(C3=C(O2)C(C(=O)C(C3=O)(C)C)(C)C)CC(C)C

Canonical_SMILES CC(C[C@H]1c2c(cc(c(c2O)C(=O)CC(C)C)O)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)C

InChI 1/C26H34O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3

InChI_3D 1S/C26H34O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3/t14-/m0/s1

AuxInfo 1/0/N:21,22,19,20,17,18,15,16,24,23,1,26,25,12,11,5,4,3,7,2,6,9,8,10,14,13,29,31,32,27,28,30/E:(1,2)(3,4)(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s7;;s2;s3s7;s8s10;s9s10;s13;s13;s14;s14;;;;;s11;s12;s19s20s23;s21s22s24;d9;d10;d11;s4s8;s5;s6;s1;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s31;s32;/rC:.8679,-1.5033,0;;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,.5079,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5094,0;5.2158,-1.0053,0;-1.5181,.8705,0;2.6012,.5067,0;4.3422,-1.5068,0;5.2154,.0028,0;5.4651,-2.8491,0;3.2166,-2.8468,0;5.8156,1.6466,0;6.9387,-.3016,0;-3.7498,.73,0;-4.1118,-.6371,0;2.0734,2.6796,0;3.4827,2.5617,0;-2.3827,.368,0;1.9555,1.2703,0;-3.2472,-.1345,0;2.7191,1.916,0;4.3398,1.5094,0;6.0813,-1.5062,0;-1.521,1.8705,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.5079,0;.8677,-2.0033,0;2.922,.8902,0;5.0815,-3.1699,0;5.8486,-2.5283,0;5.7859,-3.2326,0;3.5994,-3.1684,0;2.8337,-2.5252,0;2.895,-3.2296,0;5.346,1.8181,0;6.2853,1.4751,0;5.9871,2.1163,0;7.0257,.1907,0;6.8517,-.794,0;7.4311,-.3886,0;-4.182,.4788,0;-3.3175,.9813,0;-4.001,1.1623,0;-3.8605,-1.0694,0;-4.363,-.2048,0;-4.544,-.8883,0;1.6916,2.3567,0;2.4552,3.0024,0;1.7505,3.0614,0;3.1598,2.9435,0;3.8055,2.1799,0;3.8645,2.8845,0;-2.1314,-.0643,0;-2.6339,.8003,0;1.5737,.9474,0;1.6326,1.6521,0;-2.9959,-.5668,0;3.0419,1.5342,0;-.8645,-2.007,0;.4349,1.7579,0;

Duplicates ChEBI191007_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191007_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191007_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191007_s0.sdf

Formula	C₂₆H₃₄O₆
MW	442.55
InChIKey	TYDBFNAOFZIICW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	5.307
PSA	100.9
MR	124.231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.61665
PM7_Total_Energy_ev	-5425.6513
PM7_Electronic_Energy_ev	-51796.41657
PM7_Dipole_Debye	5.13117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	433.49
PM7_COSMO_Volue_cubic_ang	549.56
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.98336695769366
OPENEYE_Name	(9~{S})-6,8-dihydroxy-9-isobutyl-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9~{H}-xanthene-1,3-dione
SMILES	c1c2c(c(c(c1O)C(=O)CC(C)C)O)C(C3=C(O2)C(C(=O)C(C3=O)(C)C)(C)C)CC(C)C
Canonical_SMILES	CC(C[C@H]1c2c(cc(c(c2O)C(=O)CC(C)C)O)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)C
InChI	1/C26H34O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3
InChI_3D	1S/C26H34O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3/t14-/m0/s1
AuxInfo	1/0/N:21,22,19,20,17,18,15,16,24,23,1,26,25,12,11,5,4,3,7,2,6,9,8,10,14,13,29,31,32,27,28,30/E:(1,2)(3,4)(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s7;;s2;s3s7;s8s10;s9s10;s13;s13;s14;s14;;;;;s11;s12;s19s20s23;s21s22s24;d9;d10;d11;s4s8;s5;s6;s1;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s31;s32;/rC:.8679,-1.5033,0;;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,.5079,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5094,0;5.2158,-1.0053,0;-1.5181,.8705,0;2.6012,.5067,0;4.3422,-1.5068,0;5.2154,.0028,0;5.4651,-2.8491,0;3.2166,-2.8468,0;5.8156,1.6466,0;6.9387,-.3016,0;-3.7498,.73,0;-4.1118,-.6371,0;2.0734,2.6796,0;3.4827,2.5617,0;-2.3827,.368,0;1.9555,1.2703,0;-3.2472,-.1345,0;2.7191,1.916,0;4.3398,1.5094,0;6.0813,-1.5062,0;-1.521,1.8705,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.5079,0;.8677,-2.0033,0;2.922,.8902,0;5.0815,-3.1699,0;5.8486,-2.5283,0;5.7859,-3.2326,0;3.5994,-3.1684,0;2.8337,-2.5252,0;2.895,-3.2296,0;5.346,1.8181,0;6.2853,1.4751,0;5.9871,2.1163,0;7.0257,.1907,0;6.8517,-.794,0;7.4311,-.3886,0;-4.182,.4788,0;-3.3175,.9813,0;-4.001,1.1623,0;-3.8605,-1.0694,0;-4.363,-.2048,0;-4.544,-.8883,0;1.6916,2.3567,0;2.4552,3.0024,0;1.7505,3.0614,0;3.1598,2.9435,0;3.8055,2.1799,0;3.8645,2.8845,0;-2.1314,-.0643,0;-2.6339,.8003,0;1.5737,.9474,0;1.6326,1.6521,0;-2.9959,-.5668,0;3.0419,1.5342,0;-.8645,-2.007,0;.4349,1.7579,0;
Duplicates	ChEBI191007_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191007_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191007_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191007_s0.sdf