CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191933 (105648)

Formula C₂₃H₂₆O₆

MW 398.45

InChIKey HESPWWKIRCFDQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 4.2945

PSA 100.13

MR 112.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.17361

PM7_Total_Energy_ev -4947.7783

PM7_Electronic_Energy_ev -43281.16844

PM7_Dipole_Debye 5.31314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -1.416

PM7_COSMO_Area_square_ang 386.31

PM7_COSMO_Volue_cubic_ang 469.3

PM7_Electron_Affinity_ev 1.416

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -5.103

PM7_Electronigativity_ev 5.103

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 3.5314088689991863

OPENEYE_Name (14~{S},15~{R})-3,6-dihydroxy-5-[(1~{S},2~{S})-2-hydroxy-1-methyl-propyl]-4,12,14,15-tetramethyl-8,16-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,12-hexaen-11-one

SMILES c12c(c(c(c(c1O)C)C(C)C(C)O)O)oc-3cc(=O)c(c4c3c2OC(C4C)C)C

Canonical_SMILES C[C@@H]([C@H](c1c(O)c2oc3cc(=O)c(c4c3c(c2c(c1C)O)O[C@@H]([C@H]4C)C)C)C)O

InChI 1/C23H26O6/c1-8(12(5)24)17-11(4)20(26)19-22-18-15(29-23(19)21(17)27)7-14(25)10(3)16(18)9(2)13(6)28-22/h7-9,12-13,24,26-27H,1-6H3

InChI_3D 1S/C23H26O6/c1-8(12(5)24)17-11(4)20(26)19-22-18-15(29-23(19)21(17)27)7-14(25)10(3)16(18)9(2)13(6)28-22/h7-9,12-13,24,26-27H,1-6H3/t8-,9-,12+,13-/m1/s1

AuxInfo 1/0/N:20,18,17,16,21,19,7,22,14,11,2,23,15,13,12,10,3,9,1,5,6,8,4,29,24,27,28,26,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;s1;d8;s9;d10;d7s9;s7s11;s10;s14;s2;s11;s14;s15;;;s3s20;s21s22;d13;s4s12;s8s15;s5;s6;s23;s7;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s27;s28;s29;/rC:1.7483,1.0172,0;.0014,1.0126,0;;1.7493,.005,0;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;5.2458,1.0402,0;3.4985,.0102,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;-.8648,1.5124,0;6.1057,1.5506,0;4.9336,4.1912,0;2.8242,3.7978,0;-.3671,-1.3657,0;-2.5993,-1.4979,0;-.8664,-.4993,0;-1.7329,-.9986,0;6.1249,-.4729,0;2.6248,-.4979,0;2.604,2.5267,0;.8697,2.5179,0;.8789,-2.2554,0;-2.2322,-.1322,0;4.3815,-.9915,0;4.8414,2.4586,0;3.7912,3.4225,0;-1.1146,1.0793,0;-.6149,1.9454,0;-1.2978,1.7622,0;5.8505,1.9806,0;6.3609,1.1207,0;6.5357,1.8058,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;2.4437,3.4734,0;2.4999,4.1783,0;3.2047,4.1222,0;.0661,-1.1161,0;-.1175,-1.7989,0;-.8003,-1.6154,0;-2.3496,-1.9311,0;-3.0325,-1.7475,0;-2.8489,-1.0647,0;-1.1161,-.0661,0;-1.4832,-1.4318,0;.4359,2.7666,0;1.3124,-2.5044,0;-2.7322,-.1318,0;

Duplicates ChEBI191933

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191933.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191933.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191933.sdf

Formula	C₂₃H₂₆O₆
MW	398.45
InChIKey	HESPWWKIRCFDQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	4.2945
PSA	100.13
MR	112.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.17361
PM7_Total_Energy_ev	-4947.7783
PM7_Electronic_Energy_ev	-43281.16844
PM7_Dipole_Debye	5.31314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-1.416
PM7_COSMO_Area_square_ang	386.31
PM7_COSMO_Volue_cubic_ang	469.3
PM7_Electron_Affinity_ev	1.416
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-5.103
PM7_Electronigativity_ev	5.103
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	3.5314088689991863
OPENEYE_Name	(14~{S},15~{R})-3,6-dihydroxy-5-[(1~{S},2~{S})-2-hydroxy-1-methyl-propyl]-4,12,14,15-tetramethyl-8,16-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,12-hexaen-11-one
SMILES	c12c(c(c(c(c1O)C)C(C)C(C)O)O)oc-3cc(=O)c(c4c3c2OC(C4C)C)C
Canonical_SMILES	C[C@@H]([C@H](c1c(O)c2oc3cc(=O)c(c4c3c(c2c(c1C)O)O[C@@H]([C@H]4C)C)C)C)O
InChI	1/C23H26O6/c1-8(12(5)24)17-11(4)20(26)19-22-18-15(29-23(19)21(17)27)7-14(25)10(3)16(18)9(2)13(6)28-22/h7-9,12-13,24,26-27H,1-6H3
InChI_3D	1S/C23H26O6/c1-8(12(5)24)17-11(4)20(26)19-22-18-15(29-23(19)21(17)27)7-14(25)10(3)16(18)9(2)13(6)28-22/h7-9,12-13,24,26-27H,1-6H3/t8-,9-,12+,13-/m1/s1
AuxInfo	1/0/N:20,18,17,16,21,19,7,22,14,11,2,23,15,13,12,10,3,9,1,5,6,8,4,29,24,27,28,26,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;s1;d8;s9;d10;d7s9;s7s11;s10;s14;s2;s11;s14;s15;;;s3s20;s21s22;d13;s4s12;s8s15;s5;s6;s23;s7;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s27;s28;s29;/rC:1.7483,1.0172,0;.0014,1.0126,0;;1.7493,.005,0;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;5.2458,1.0402,0;3.4985,.0102,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;-.8648,1.5124,0;6.1057,1.5506,0;4.9336,4.1912,0;2.8242,3.7978,0;-.3671,-1.3657,0;-2.5993,-1.4979,0;-.8664,-.4993,0;-1.7329,-.9986,0;6.1249,-.4729,0;2.6248,-.4979,0;2.604,2.5267,0;.8697,2.5179,0;.8789,-2.2554,0;-2.2322,-.1322,0;4.3815,-.9915,0;4.8414,2.4586,0;3.7912,3.4225,0;-1.1146,1.0793,0;-.6149,1.9454,0;-1.2978,1.7622,0;5.8505,1.9806,0;6.3609,1.1207,0;6.5357,1.8058,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;2.4437,3.4734,0;2.4999,4.1783,0;3.2047,4.1222,0;.0661,-1.1161,0;-.1175,-1.7989,0;-.8003,-1.6154,0;-2.3496,-1.9311,0;-3.0325,-1.7475,0;-2.8489,-1.0647,0;-1.1161,-.0661,0;-1.4832,-1.4318,0;.4359,2.7666,0;1.3124,-2.5044,0;-2.7322,-.1318,0;
Duplicates	ChEBI191933
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191933.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191933.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191933.sdf