CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15546_t0 (4958)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey PUIBPGHAXSCVRF-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.4244

PSA 74.6

MR 98.3256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.6992

PM7_Total_Energy_ev -4070.90686

PM7_Electronic_Energy_ev -32583.53938

PM7_Dipole_Debye 4.17066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 388.66

PM7_COSMO_Volue_cubic_ang 468.96

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 9.48

PM7_Global_Hardness_ev 4.74

PM7_Global_Softness_ev 0.2109704641350211

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.185

PM7_Electrophilicity_ev 2.498701371308017

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

SMILES C1=C(C(C(=O)C1)CCCCCCC(=O)O)C=CC(CCCCC)O

Canonical_SMILES CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O

InChI 1/C20H32O4/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/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O4/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/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1

AuxInfo 1/1/N:9,12,15,17,16,18,14,13,19,11,10,4,1,5,7,2,20,8,3,6,24,21,22,23/E:(23,24)/F:9,12,15,17,16,18,14,13,19,11,10,4,1,5,7,2,20,8,3,6,24,21,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;s1s3;s2s3;;s6;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s5s19;d3;d6;s6;s20;s1;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;-1.0014,0,0;-.5007,1.5426,0;-1.5903,-.8082,0;-1.1847,-1.7223,0;-5.1923,7.6582,0;.3117,.9519,0;-1.3079,.9519,0;-4.7179,-6.5717,0;-4.6911,6.7928,0;-2.185,2.4662,0;-4.129,-5.7635,0;-4.1899,5.9275,0;-2.6862,3.3315,0;-3.5402,-4.9553,0;-3.6887,5.0622,0;-3.1874,4.1969,0;-2.9513,-4.147,0;-2.3625,-3.3388,0;-1.7736,-2.5306,0;-.5022,2.5426,0;-4.6935,8.5249,0;-6.1923,7.6568,0;-.9654,-3.1194,0;.2934,-.4048,0;-2.0874,-.7553,0;-.6875,-1.7752,0;.5621,1.3847,0;.7681,.7478,0;-1.7648,.7488,0;-4.3138,-6.8662,0;-5.122,-6.2773,0;-5.0123,-6.9759,0;-4.2584,7.0435,0;-5.1237,6.5422,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-4.5331,-5.4691,0;-3.7249,-6.0579,0;-3.7572,6.1781,0;-4.6225,5.6769,0;-3.1189,3.0809,0;-2.2536,3.5821,0;-3.9443,-4.6608,0;-3.1361,-5.2497,0;-3.256,5.3128,0;-4.1213,4.8116,0;-3.6201,3.9463,0;-2.7548,4.4475,0;-3.3554,-3.8526,0;-2.5472,-4.4415,0;-2.7666,-3.0444,0;-1.9583,-3.6332,0;-2.1777,-2.2361,0;-6.4429,8.0894,0;-.5083,-2.9167,0;

Duplicates ChEBI15546_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15546_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15546_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15546_t0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	PUIBPGHAXSCVRF-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.4244
PSA	74.6
MR	98.3256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.6992
PM7_Total_Energy_ev	-4070.90686
PM7_Electronic_Energy_ev	-32583.53938
PM7_Dipole_Debye	4.17066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	388.66
PM7_COSMO_Volue_cubic_ang	468.96
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	9.48
PM7_Global_Hardness_ev	4.74
PM7_Global_Softness_ev	0.2109704641350211
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.185
PM7_Electrophilicity_ev	2.498701371308017
OPENEYE_Name	7-[(1~{R})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-2-en-1-yl]heptanoic acid
SMILES	C1=C(C(C(=O)C1)CCCCCCC(=O)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI	1/C20H32O4/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/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O4/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/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1
AuxInfo	1/1/N:9,12,15,17,16,18,14,13,19,11,10,4,1,5,7,2,20,8,3,6,24,21,22,23/E:(23,24)/F:9,12,15,17,16,18,14,13,19,11,10,4,1,5,7,2,20,8,3,6,24,21,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;s1s3;s2s3;;s6;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s5s19;d3;d6;s6;s20;s1;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;-1.0014,0,0;-.5007,1.5426,0;-1.5903,-.8082,0;-1.1847,-1.7223,0;-5.1923,7.6582,0;.3117,.9519,0;-1.3079,.9519,0;-4.7179,-6.5717,0;-4.6911,6.7928,0;-2.185,2.4662,0;-4.129,-5.7635,0;-4.1899,5.9275,0;-2.6862,3.3315,0;-3.5402,-4.9553,0;-3.6887,5.0622,0;-3.1874,4.1969,0;-2.9513,-4.147,0;-2.3625,-3.3388,0;-1.7736,-2.5306,0;-.5022,2.5426,0;-4.6935,8.5249,0;-6.1923,7.6568,0;-.9654,-3.1194,0;.2934,-.4048,0;-2.0874,-.7553,0;-.6875,-1.7752,0;.5621,1.3847,0;.7681,.7478,0;-1.7648,.7488,0;-4.3138,-6.8662,0;-5.122,-6.2773,0;-5.0123,-6.9759,0;-4.2584,7.0435,0;-5.1237,6.5422,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-4.5331,-5.4691,0;-3.7249,-6.0579,0;-3.7572,6.1781,0;-4.6225,5.6769,0;-3.1189,3.0809,0;-2.2536,3.5821,0;-3.9443,-4.6608,0;-3.1361,-5.2497,0;-3.256,5.3128,0;-4.1213,4.8116,0;-3.6201,3.9463,0;-2.7548,4.4475,0;-3.3554,-3.8526,0;-2.5472,-4.4415,0;-2.7666,-3.0444,0;-1.9583,-3.6332,0;-2.1777,-2.2361,0;-6.4429,8.0894,0;-.5083,-2.9167,0;
Duplicates	ChEBI15546_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15546_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15546_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15546_t0.sdf