CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177958 (94165)

Formula C₁₅H₂₄O₄

MW 268.35

InChIKey UMDQPEMZJHAFNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.7963

PSA 66.76

MR 73.1256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.38416

PM7_Total_Energy_ev -3348.28773

PM7_Electronic_Energy_ev -23526.61319

PM7_Dipole_Debye 6.02599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.303

PM7_LUMO_Energy_ev 0.358

PM7_COSMO_Area_square_ang 317.41

PM7_COSMO_Volue_cubic_ang 350.01

PM7_Electron_Affinity_ev -0.358

PM7_Ionization_Energy_ev 10.303

PM7_Energy_Gap_ev 10.661

PM7_Global_Hardness_ev 5.3305

PM7_Global_Softness_ev 0.18759966232060782

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.332625

PM7_Electrophilicity_ev 2.319271761560829

OPENEYE_Name (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-one

SMILES C1(=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]1CC(=O)O2)O

InChI 1/C15H24O4/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)19-14(12)9-13(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3

InChI_3D 1S/C15H24O4/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)19-14(12)9-13(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3/b7-6+/t10-,11+,12+,13+,14-/m0/s1

AuxInfo 1/0/N:10,11,12,13,14,3,2,4,5,15,6,7,9,8,1,19,18,16,17/rA:43cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;;s2;s4s6;s5s7;s5s6;;s10;s11;s12;s13;s3s14;d1;s1s8;s9;s15;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s19;/rC:3.0782,-.0149,0;1.2887,-2.4137,0;.6973,-3.2201,0;2.4863,-.821,0;.5915,.8064,0;.5842,-.8118,0;1.5367,-.5071,0;1.5413,.493,0;;3.1127,-8.7124,0;2.7102,-7.797,0;2.3076,-6.8816,0;1.905,-5.9662,0;1.5024,-5.0508,0;1.0998,-4.1354,0;4.0782,-.0199,0;2.4944,.797,0;-1.3058,-1.1651,0;.1845,-4.538,0;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;3.1678,-7.5957,0;2.2525,-7.9983,0;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 ChEBI177958;ChEBI190325_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177958.sdf

Formula	C₁₅H₂₄O₄
MW	268.35
InChIKey	UMDQPEMZJHAFNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.7963
PSA	66.76
MR	73.1256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.38416
PM7_Total_Energy_ev	-3348.28773
PM7_Electronic_Energy_ev	-23526.61319
PM7_Dipole_Debye	6.02599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.303
PM7_LUMO_Energy_ev	0.358
PM7_COSMO_Area_square_ang	317.41
PM7_COSMO_Volue_cubic_ang	350.01
PM7_Electron_Affinity_ev	-0.358
PM7_Ionization_Energy_ev	10.303
PM7_Energy_Gap_ev	10.661
PM7_Global_Hardness_ev	5.3305
PM7_Global_Softness_ev	0.18759966232060782
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.332625
PM7_Electrophilicity_ev	2.319271761560829
OPENEYE_Name	(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-one
SMILES	C1(=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]1CC(=O)O2)O
InChI	1/C15H24O4/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)19-14(12)9-13(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3
InChI_3D	1S/C15H24O4/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)19-14(12)9-13(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3/b7-6+/t10-,11+,12+,13+,14-/m0/s1
AuxInfo	1/0/N:10,11,12,13,14,3,2,4,5,15,6,7,9,8,1,19,18,16,17/rA:43cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;;s2;s4s6;s5s7;s5s6;;s10;s11;s12;s13;s3s14;d1;s1s8;s9;s15;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s19;/rC:3.0782,-.0149,0;1.2887,-2.4137,0;.6973,-3.2201,0;2.4863,-.821,0;.5915,.8064,0;.5842,-.8118,0;1.5367,-.5071,0;1.5413,.493,0;;3.1127,-8.7124,0;2.7102,-7.797,0;2.3076,-6.8816,0;1.905,-5.9662,0;1.5024,-5.0508,0;1.0998,-4.1354,0;4.0782,-.0199,0;2.4944,.797,0;-1.3058,-1.1651,0;.1845,-4.538,0;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;3.1678,-7.5957,0;2.2525,-7.9983,0;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	ChEBI177958;ChEBI190325_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177958.sdf