CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31548_m2 (9543)

Formula C₂₀H₃₁O₅

MW 351.46

InChIKey KAQKFAOMNZTLHT-HYXMVMPPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.4085

PSA 86.99

MR 98.2584

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.19464

PM7_Total_Energy_ev -4353.82429

PM7_Electronic_Energy_ev -34099.71532

PM7_Dipole_Debye 33.76281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.298

PM7_LUMO_Energy_ev 2.124

PM7_COSMO_Area_square_ang 413.88

PM7_COSMO_Volue_cubic_ang 462.67

PM7_Electron_Affinity_ev -2.124

PM7_Ionization_Energy_ev 4.298

PM7_Energy_Gap_ev 6.422

PM7_Global_Hardness_ev 3.211

PM7_Global_Softness_ev 0.3114294612270321

PM7_Chemical_Potential_ev -1.087

PM7_Electronigativity_ev 1.087

PM7_Back_Donation_Energy_ev -0.80275

PM7_Electrophilicity_ev 0.18398769853628152

OPENEYE_Name (5~{Z})-5-[(3~{a}~{R},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

SMILES C1(=CCCCC(=O)[O-])CC2C(C(CC2O1)O)C=CC(CCCCC)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O

InChI 1/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/fC20H31O5/q-1

InChI_3D 1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1

AuxInfo 1/1/N:12,15,17,18,13,16,19,2,14,4,3,6,7,20,1,8,9,11,10,5,25,24,21,22,23/E:(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;;s3;s6s8;s7s9;s7s8;;s2;s5;s12;s13s14;s15;s17;s18;s4s19;s5;d5;s1s10;s11;s20;s2;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:3.0782,-.0149,0;4.0782,-.0199,0;1.2887,-2.4137,0;.6973,-3.2201,0;6.0954,3.4342,0;2.4863,-.821,0;.5915,.8064,0;.5842,-.8118,0;1.5367,-.5071,0;1.5413,.493,0;;3.1127,-8.7124,0;4.5825,.8436,0;5.5911,2.5707,0;2.7102,-7.797,0;5.0868,1.7072,0;2.3076,-6.8816,0;1.905,-5.9662,0;1.5024,-5.0508,0;1.0998,-4.1354,0;5.5997,4.3027,0;7.0954,3.4292,0;2.4944,.797,0;-1.3058,-1.1651,0;.1845,-4.538,0;4.326,-.4541,0;1.7857,-2.4682,0;.2002,-3.1655,0;2.918,-1.0732,0;2.2806,-1.2767,0;.1596,1.0584,0;.7969,1.2622,0;.1501,-1.0598,0;1.1335,-.2114,0;1.5438,.993,0;-.37,.3362,0;2.655,-8.9137,0;3.5704,-8.5111,0;3.314,-9.1701,0;4.1507,1.0958,0;5.0143,.5915,0;6.0229,2.3185,0;5.1593,2.8228,0;3.1678,-7.5957,0;2.2525,-7.9983,0;4.655,1.9593,0;5.5186,1.455,0;2.7653,-6.6803,0;1.8499,-7.0829,0;2.3627,-5.7649,0;1.4473,-6.1675,0;1.9601,-4.8495,0;1.0447,-5.2521,0;1.5575,-3.9342,0;-1.7806,-1.0084,0;-.2187,-4.2423,0;

Duplicates ChEBI31548_m2;ChEBI57403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31548_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31548_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31548_m2.sdf

Formula	C₂₀H₃₁O₅
MW	351.46
InChIKey	KAQKFAOMNZTLHT-HYXMVMPPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.4085
PSA	86.99
MR	98.2584
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.19464
PM7_Total_Energy_ev	-4353.82429
PM7_Electronic_Energy_ev	-34099.71532
PM7_Dipole_Debye	33.76281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.298
PM7_LUMO_Energy_ev	2.124
PM7_COSMO_Area_square_ang	413.88
PM7_COSMO_Volue_cubic_ang	462.67
PM7_Electron_Affinity_ev	-2.124
PM7_Ionization_Energy_ev	4.298
PM7_Energy_Gap_ev	6.422
PM7_Global_Hardness_ev	3.211
PM7_Global_Softness_ev	0.3114294612270321
PM7_Chemical_Potential_ev	-1.087
PM7_Electronigativity_ev	1.087
PM7_Back_Donation_Energy_ev	-0.80275
PM7_Electrophilicity_ev	0.18398769853628152
OPENEYE_Name	(5~{Z})-5-[(3~{a}~{R},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILES	C1(=CCCCC(=O)[O-])CC2C(C(CC2O1)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O
InChI	1/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/fC20H31O5/q-1
InChI_3D	1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1
AuxInfo	1/1/N:12,15,17,18,13,16,19,2,14,4,3,6,7,20,1,8,9,11,10,5,25,24,21,22,23/E:(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;;s3;s6s8;s7s9;s7s8;;s2;s5;s12;s13s14;s15;s17;s18;s4s19;s5;d5;s1s10;s11;s20;s2;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:3.0782,-.0149,0;4.0782,-.0199,0;1.2887,-2.4137,0;.6973,-3.2201,0;6.0954,3.4342,0;2.4863,-.821,0;.5915,.8064,0;.5842,-.8118,0;1.5367,-.5071,0;1.5413,.493,0;;3.1127,-8.7124,0;4.5825,.8436,0;5.5911,2.5707,0;2.7102,-7.797,0;5.0868,1.7072,0;2.3076,-6.8816,0;1.905,-5.9662,0;1.5024,-5.0508,0;1.0998,-4.1354,0;5.5997,4.3027,0;7.0954,3.4292,0;2.4944,.797,0;-1.3058,-1.1651,0;.1845,-4.538,0;4.326,-.4541,0;1.7857,-2.4682,0;.2002,-3.1655,0;2.918,-1.0732,0;2.2806,-1.2767,0;.1596,1.0584,0;.7969,1.2622,0;.1501,-1.0598,0;1.1335,-.2114,0;1.5438,.993,0;-.37,.3362,0;2.655,-8.9137,0;3.5704,-8.5111,0;3.314,-9.1701,0;4.1507,1.0958,0;5.0143,.5915,0;6.0229,2.3185,0;5.1593,2.8228,0;3.1678,-7.5957,0;2.2525,-7.9983,0;4.655,1.9593,0;5.5186,1.455,0;2.7653,-6.6803,0;1.8499,-7.0829,0;2.3627,-5.7649,0;1.4473,-6.1675,0;1.9601,-4.8495,0;1.0447,-5.2521,0;1.5575,-3.9342,0;-1.7806,-1.0084,0;-.2187,-4.2423,0;
Duplicates	ChEBI31548_m2;ChEBI57403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31548_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31548_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31548_m2.sdf