CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27555_t1 (7678)

Formula C₂₀H₂₉O₄

MW 333.45

InChIKey MYHXHCUNDDAEOZ-CWVHRCKCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.0563

PSA 74.6

MR 97.8516

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.37414

PM7_Total_Energy_ev -4031.00307

PM7_Electronic_Energy_ev -33708.33132

PM7_Dipole_Debye 9.6162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.891

PM7_LUMO_Energy_ev 2.275

PM7_COSMO_Area_square_ang 344.77

PM7_COSMO_Volue_cubic_ang 459.67

PM7_Electron_Affinity_ev -2.275

PM7_Ionization_Energy_ev 4.891

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -1.308

PM7_Electronigativity_ev 1.308

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 0.23874741836449903

OPENEYE_Name (~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoate

SMILES C1=CC(=O)C(C1C=CC(CCCCC)O)CC=CCCCC(=O)[O-]

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

InChI 1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/fC20H29O4/q-1

InChI_3D 1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1

AuxInfo 1/1/N:11,15,17,7,13,18,6,16,19,12,14,4,1,5,9,2,20,10,3,8,24,21,22,23/E:(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;w4;;w6;;d1s3;s2s3;;s6s10;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s8;s20;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:;.3117,.9519,0;-1.3079,.9519,0;1.1882,2.4666,0;2.1882,2.4656,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;-.5007,1.5426,0;5.1935,7.6587,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;4.6926,6.7932,0;-3.3797,6.0174,0;4.1917,5.9276,0;3.6908,5.0621,0;3.19,4.1966,0;2.6891,3.3311,0;-2.2591,1.2606,0;-4.4142,8.4525,0;-5.6989,7.2908,0;3.5546,2.8302,0;.2934,-.4048,0;.7681,.7478,0;.9387,2.8998,0;2.4378,2.0323,0;-2.8341,3.4773,0;-1.5494,4.639,0;-1.2958,-.4041,0;-.1665,1.9145,0;5.6262,7.4082,0;4.7607,7.9091,0;5.4439,8.0914,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;4.2598,7.0436,0;5.1253,6.5427,0;-3.7506,5.682,0;-3.0089,6.3528,0;3.759,6.1781,0;4.6245,5.6772,0;3.2581,5.3126,0;4.1236,4.8117,0;2.7572,4.447,0;3.6227,3.9462,0;2.2563,3.5815,0;3.5541,2.3302,0;

Duplicates ChEBI27555_t1;ChEBI133370;ChEBI133392_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t1.sdf

Formula	C₂₀H₂₉O₄
MW	333.45
InChIKey	MYHXHCUNDDAEOZ-CWVHRCKCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.0563
PSA	74.6
MR	97.8516
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.37414
PM7_Total_Energy_ev	-4031.00307
PM7_Electronic_Energy_ev	-33708.33132
PM7_Dipole_Debye	9.6162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.891
PM7_LUMO_Energy_ev	2.275
PM7_COSMO_Area_square_ang	344.77
PM7_COSMO_Volue_cubic_ang	459.67
PM7_Electron_Affinity_ev	-2.275
PM7_Ionization_Energy_ev	4.891
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-1.308
PM7_Electronigativity_ev	1.308
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	0.23874741836449903
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoate
SMILES	C1=CC(=O)C(C1C=CC(CCCCC)O)CC=CCCCC(=O)[O-]
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=CCCCC(=O)O)O
InChI	1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/fC20H29O4/q-1
InChI_3D	1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
AuxInfo	1/1/N:11,15,17,7,13,18,6,16,19,12,14,4,1,5,9,2,20,10,3,8,24,21,22,23/E:(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;w4;;w6;;d1s3;s2s3;;s6s10;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s8;s20;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:;.3117,.9519,0;-1.3079,.9519,0;1.1882,2.4666,0;2.1882,2.4656,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;-.5007,1.5426,0;5.1935,7.6587,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;4.6926,6.7932,0;-3.3797,6.0174,0;4.1917,5.9276,0;3.6908,5.0621,0;3.19,4.1966,0;2.6891,3.3311,0;-2.2591,1.2606,0;-4.4142,8.4525,0;-5.6989,7.2908,0;3.5546,2.8302,0;.2934,-.4048,0;.7681,.7478,0;.9387,2.8998,0;2.4378,2.0323,0;-2.8341,3.4773,0;-1.5494,4.639,0;-1.2958,-.4041,0;-.1665,1.9145,0;5.6262,7.4082,0;4.7607,7.9091,0;5.4439,8.0914,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;4.2598,7.0436,0;5.1253,6.5427,0;-3.7506,5.682,0;-3.0089,6.3528,0;3.759,6.1781,0;4.6245,5.6772,0;3.2581,5.3126,0;4.1236,4.8117,0;2.7572,4.447,0;3.6227,3.9462,0;2.2563,3.5815,0;3.5541,2.3302,0;
Duplicates	ChEBI27555_t1;ChEBI133370;ChEBI133392_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t1.sdf