CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193542 (106873)

Formula C₂₆H₄₀O₆

MW 448.6

InChIKey SMLIPMZXFVFCKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.0227

PSA 96.22

MR 126.449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.06338

PM7_Total_Energy_ev -5506.35643

PM7_Electronic_Energy_ev -53112.92497

PM7_Dipole_Debye 3.93564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 459.89

PM7_COSMO_Volue_cubic_ang 603.69

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.0971141233056407

OPENEYE_Name isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(3~{R})-3-hydroxy-5-phenoxy-pentyl]cyclopentyl]hept-5-enoate

SMILES c1ccc(cc1)OCCC(CCC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)O

Canonical_SMILES O[C@H](CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O)CCOc1ccccc1

InChI 1/C26H40O6/c1-19(2)32-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)15-14-20(27)16-17-31-21-10-6-5-7-11-21/h3,5-8,10-11,19-20,22-25,27-29H,4,9,12-18H2,1-2H3

InChI_3D 1S/C26H40O6/c1-19(2)32-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)15-14-20(27)16-17-31-21-10-6-5-7-11-21/h3,5-8,10-11,19-20,22-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t20-,22-,23-,24+,25-/m1/s1

AuxInfo 1/0/N:15,16,8,18,1,2,3,7,21,4,5,17,19,22,20,23,24,10,25,26,6,11,12,13,14,9,30,28,29,27,31,32/E:(1,2)(6,7)(10,11)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;s11;s10s11;s10s12;;;s7s11;s8;s9;s12;s18s19;s20;;s23;s15s16;s22s23;d9;s13;s14;s26;s6s24;s9s25;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.8238,2.7807,0;6.0802,2.112,0;6.9094,-1.8011,0;7.4584,6.5568,0;6.2538,5.4709,0;5.8457,6.3854,0;7.2501,5.5742,0;6.59,7.0532,0;7.0893,-3.2963,0;9.0458,-2.8817,0;6.6165,3.7589,0;6.2875,1.1337,0;6.7021,-.8228,0;4.3301,5.5104,0;6.4948,.1554,0;3.4641,5.0104,0;1.7321,4.0104,0;.866,3.5104,0;8.0675,-3.089,0;2.5981,4.5104,0;6.1658,-2.4698,0;8.9905,5.3911,0;5.2892,8.2239,0;2.0981,5.3764,0;0,3.0104,0;7.8602,-2.1107,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2993,2.6259,0;5.6048,2.2668,0;7.6604,7.0142,0;7.9342,6.4032,0;5.7783,5.3164,0;5.5521,6.7902,0;7.2497,5.0742,0;6.883,7.4584,0;7.1929,-3.7854,0;6.9856,-2.8072,0;6.6001,-3.3999,0;8.9422,-2.3926,0;9.1495,-3.3709,0;9.535,-2.7781,0;6.1274,3.6553,0;7.1057,3.8626,0;6.7767,1.2374,0;5.7984,1.0301,0;6.213,-.9265,0;7.1912,-.7192,0;4.0801,5.9434,0;4.5801,5.0774,0;6.984,.2591,0;6.0057,.0518,0;3.2141,5.4434,0;3.7141,4.5774,0;1.9821,3.5774,0;1.4821,4.4434,0;.616,3.9434,0;1.116,3.0774,0;8.1712,-3.5782,0;2.8481,4.0774,0;9.1938,4.9343,0;5.393,8.713,0;2.3481,5.8094,0;

Duplicates ChEBI193542

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193542.sdf

Formula	C₂₆H₄₀O₆
MW	448.6
InChIKey	SMLIPMZXFVFCKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.0227
PSA	96.22
MR	126.449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.06338
PM7_Total_Energy_ev	-5506.35643
PM7_Electronic_Energy_ev	-53112.92497
PM7_Dipole_Debye	3.93564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	459.89
PM7_COSMO_Volue_cubic_ang	603.69
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.0971141233056407
OPENEYE_Name	isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(3~{R})-3-hydroxy-5-phenoxy-pentyl]cyclopentyl]hept-5-enoate
SMILES	c1ccc(cc1)OCCC(CCC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)O
Canonical_SMILES	O[C@H](CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O)CCOc1ccccc1
InChI	1/C26H40O6/c1-19(2)32-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)15-14-20(27)16-17-31-21-10-6-5-7-11-21/h3,5-8,10-11,19-20,22-25,27-29H,4,9,12-18H2,1-2H3
InChI_3D	1S/C26H40O6/c1-19(2)32-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)15-14-20(27)16-17-31-21-10-6-5-7-11-21/h3,5-8,10-11,19-20,22-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t20-,22-,23-,24+,25-/m1/s1
AuxInfo	1/0/N:15,16,8,18,1,2,3,7,21,4,5,17,19,22,20,23,24,10,25,26,6,11,12,13,14,9,30,28,29,27,31,32/E:(1,2)(6,7)(10,11)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;s11;s10s11;s10s12;;;s7s11;s8;s9;s12;s18s19;s20;;s23;s15s16;s22s23;d9;s13;s14;s26;s6s24;s9s25;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.8238,2.7807,0;6.0802,2.112,0;6.9094,-1.8011,0;7.4584,6.5568,0;6.2538,5.4709,0;5.8457,6.3854,0;7.2501,5.5742,0;6.59,7.0532,0;7.0893,-3.2963,0;9.0458,-2.8817,0;6.6165,3.7589,0;6.2875,1.1337,0;6.7021,-.8228,0;4.3301,5.5104,0;6.4948,.1554,0;3.4641,5.0104,0;1.7321,4.0104,0;.866,3.5104,0;8.0675,-3.089,0;2.5981,4.5104,0;6.1658,-2.4698,0;8.9905,5.3911,0;5.2892,8.2239,0;2.0981,5.3764,0;0,3.0104,0;7.8602,-2.1107,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2993,2.6259,0;5.6048,2.2668,0;7.6604,7.0142,0;7.9342,6.4032,0;5.7783,5.3164,0;5.5521,6.7902,0;7.2497,5.0742,0;6.883,7.4584,0;7.1929,-3.7854,0;6.9856,-2.8072,0;6.6001,-3.3999,0;8.9422,-2.3926,0;9.1495,-3.3709,0;9.535,-2.7781,0;6.1274,3.6553,0;7.1057,3.8626,0;6.7767,1.2374,0;5.7984,1.0301,0;6.213,-.9265,0;7.1912,-.7192,0;4.0801,5.9434,0;4.5801,5.0774,0;6.984,.2591,0;6.0057,.0518,0;3.2141,5.4434,0;3.7141,4.5774,0;1.9821,3.5774,0;1.4821,4.4434,0;.616,3.9434,0;1.116,3.0774,0;8.1712,-3.5782,0;2.8481,4.0774,0;9.1938,4.9343,0;5.393,8.713,0;2.3481,5.8094,0;
Duplicates	ChEBI193542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193542.sdf