CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180840 (96621)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey QUGBPWLPAUHDTI-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 8

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 2.48

logP 4.2004

PSA 74.6

MR 97.8516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.55622

PM7_Total_Energy_ev -4043.08658

PM7_Electronic_Energy_ev -32833.65451

PM7_Dipole_Debye 3.2678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 368.42

PM7_COSMO_Volue_cubic_ang 458.39

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.7686268315018316

OPENEYE_Name (~{Z})-7-[(1~{S},2~{E},5~{R})-5-hydroxy-2-[(~{Z})-oct-2-enylidene]-3-oxo-cyclopentyl]hept-5-enoic acid

SMILES C1(=CC=CCCCCC)C(=O)CC(C1CC=CCCCC(=O)O)O

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

InChI 1/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6-,10-7-,16-12+/t17-,19+/m0/s1

AuxInfo 1/1/N:12,17,20,18,14,5,7,15,4,6,19,3,13,16,9,1,10,2,11,8,21,24,22,23/E:(23,24)/F:12,17,20,18,14,5,7,15,4,6,19,3,13,16,9,1,10,2,11,8,21,24,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;s3;w4;;w6;;s2;s1;s9s10;;s6s10;s5;s7;s8;s12;s14;s15s16;s17s18;d2;d8;s8;s11;s3;s4;s5;s6;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-1.0014,0,0;1.027,-1.417,0;.6192,-2.33,0;1.2061,-3.1397,0;2.8221,-.1708,0;3.6321,.4157,0;7.2836,-1.2173,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-.8328,-7.7051,0;1.9092,.2375,0;.7983,-4.0528,0;4.545,.0074,0;6.3707,-.809,0;-.425,-6.792,0;.3905,-4.9659,0;5.4578,-.4008,0;-.0173,-5.879,0;-1.5903,-.8082,0;8.0936,-.6308,0;7.3865,-2.212,0;-1.6745,2.8406,0;1.5243,-1.3653,0;.1219,-2.3817,0;1.7034,-3.088,0;2.8735,-.6681,0;3.5806,.913,0;-1.7648,.7488,0;-1.5585,1.3846,0;.5621,1.3847,0;-.1665,1.9145,0;-.3763,-7.909,0;-1.2894,-7.5012,0;-1.0367,-8.1617,0;1.7051,-.219,0;2.1133,.6939,0;.3418,-3.8489,0;1.2548,-4.2567,0;4.3408,-.449,0;4.7491,.4639,0;6.5748,-.3526,0;6.1666,-1.2655,0;-.8816,-6.5882,0;.0315,-6.9959,0;-.066,-4.762,0;.8471,-5.1698,0;5.2537,-.8572,0;5.662,.0556,0;-.4738,-5.6751,0;.4393,-6.0829,0;7.8429,-2.4161,0;-1.521,3.3164,0;

Duplicates ChEBI180840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180840.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	QUGBPWLPAUHDTI-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	8
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	2.48
logP	4.2004
PSA	74.6
MR	97.8516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.55622
PM7_Total_Energy_ev	-4043.08658
PM7_Electronic_Energy_ev	-32833.65451
PM7_Dipole_Debye	3.2678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	368.42
PM7_COSMO_Volue_cubic_ang	458.39
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.7686268315018316
OPENEYE_Name	(~{Z})-7-[(1~{S},2~{E},5~{R})-5-hydroxy-2-[(~{Z})-oct-2-enylidene]-3-oxo-cyclopentyl]hept-5-enoic acid
SMILES	C1(=CC=CCCCCC)C(=O)CC(C1CC=CCCCC(=O)O)O
Canonical_SMILES	CCCCC/C=CC=C/1C(=O)C[C@H]([C@H]1C/C=CCCCC(=O)O)O
InChI	1/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6-,10-7-,16-12+/t17-,19+/m0/s1
AuxInfo	1/1/N:12,17,20,18,14,5,7,15,4,6,19,3,13,16,9,1,10,2,11,8,21,24,22,23/E:(23,24)/F:12,17,20,18,14,5,7,15,4,6,19,3,13,16,9,1,10,2,11,8,21,24,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;s3;w4;;w6;;s2;s1;s9s10;;s6s10;s5;s7;s8;s12;s14;s15s16;s17s18;d2;d8;s8;s11;s3;s4;s5;s6;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-1.0014,0,0;1.027,-1.417,0;.6192,-2.33,0;1.2061,-3.1397,0;2.8221,-.1708,0;3.6321,.4157,0;7.2836,-1.2173,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-.8328,-7.7051,0;1.9092,.2375,0;.7983,-4.0528,0;4.545,.0074,0;6.3707,-.809,0;-.425,-6.792,0;.3905,-4.9659,0;5.4578,-.4008,0;-.0173,-5.879,0;-1.5903,-.8082,0;8.0936,-.6308,0;7.3865,-2.212,0;-1.6745,2.8406,0;1.5243,-1.3653,0;.1219,-2.3817,0;1.7034,-3.088,0;2.8735,-.6681,0;3.5806,.913,0;-1.7648,.7488,0;-1.5585,1.3846,0;.5621,1.3847,0;-.1665,1.9145,0;-.3763,-7.909,0;-1.2894,-7.5012,0;-1.0367,-8.1617,0;1.7051,-.219,0;2.1133,.6939,0;.3418,-3.8489,0;1.2548,-4.2567,0;4.3408,-.449,0;4.7491,.4639,0;6.5748,-.3526,0;6.1666,-1.2655,0;-.8816,-6.5882,0;.0315,-6.9959,0;-.066,-4.762,0;.8471,-5.1698,0;5.2537,-.8572,0;5.662,.0556,0;-.4738,-5.6751,0;.4393,-6.0829,0;7.8429,-2.4161,0;-1.521,3.3164,0;
Duplicates	ChEBI180840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180840.sdf