CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28130 (8045)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey TUXFWOHFPFBNEJ-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 14

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 2.89

logP 4.2004

PSA 74.6

MR 97.8516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.85907

PM7_Total_Energy_ev -4043.0748

PM7_Electronic_Energy_ev -32466.12835

PM7_Dipole_Debye 5.8957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.994

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 376.9

PM7_COSMO_Volue_cubic_ang 462.4

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.994

PM7_Energy_Gap_ev 9.488

PM7_Global_Hardness_ev 4.744

PM7_Global_Softness_ev 0.21079258010118043

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.186

PM7_Electrophilicity_ev 2.904985244519393

OPENEYE_Name (~{Z})-7-[(1~{S},5~{E})-5-[(3~{S})-3-hydroxyoctylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid

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

Canonical_SMILES CCCCC[C@@H](C/C=C1/[C@@H](C/C=CCCCC(=O)O)C=CC1=O)O

InChI 1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/f/h23H

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

AuxInfo 1/1/N:10,15,17,7,13,18,6,16,12,19,14,2,11,5,1,9,20,4,3,8,24,21,22,23/E:(23,24)/F:10,15,17,7,13,18,6,16,12,19,14,2,11,5,1,9,20,4,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;;w6;;s2s4;;s5;s6s9;s7;s8;s10;s13s14;s15;s17;s18;s11s19;d3;d8;s8;s20;s1;s2;s5;s6;s7;s9;s10;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;-.3065,.9519,0;.5007,1.5426,0;.4992,2.5426,0;3.8235,-.1708,0;3.9264,-1.1655,0;7.5779,-2.7984,0;1.3131,.9519,0;-5.5683,6.0333,0;-.3676,3.0413,0;2.9106,.2375,0;4.8393,-1.5737,0;6.665,-2.3902,0;-4.7016,5.5347,0;5.7521,-1.9819,0;-3.8348,5.036,0;-2.968,4.5373,0;-2.1012,4.0386,0;-1.2344,3.54,0;-1.2577,1.2606,0;7.6808,-3.7931,0;8.3879,-2.212,0;-1.7331,2.6732,0;-.2944,-.4041,0;1.2948,-.4048,0;.9318,2.7933,0;4.2285,.1225,0;3.5214,-1.4587,0;1.5635,1.3847,0;-5.8177,5.5999,0;-5.319,6.4667,0;-6.0017,6.2827,0;-.617,2.6079,0;-.1183,3.4747,0;2.7065,-.219,0;3.1148,.6939,0;5.0434,-1.1173,0;4.6351,-2.0301,0;6.4609,-2.8466,0;6.8691,-1.9337,0;-4.4522,5.968,0;-4.9509,5.1013,0;5.9563,-1.5255,0;5.548,-2.4384,0;-3.5854,5.4694,0;-4.0841,4.6026,0;-2.7186,4.9707,0;-3.2173,4.1039,0;-1.8519,4.472,0;-2.3505,3.6052,0;-.9851,3.9733,0;8.8443,-2.4161,0;-1.4824,2.2405,0;

Duplicates ChEBI28130

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28130.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28130.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28130.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	TUXFWOHFPFBNEJ-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	14
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	2.89
logP	4.2004
PSA	74.6
MR	97.8516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.85907
PM7_Total_Energy_ev	-4043.0748
PM7_Electronic_Energy_ev	-32466.12835
PM7_Dipole_Debye	5.8957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.994
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	376.9
PM7_COSMO_Volue_cubic_ang	462.4
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.994
PM7_Energy_Gap_ev	9.488
PM7_Global_Hardness_ev	4.744
PM7_Global_Softness_ev	0.21079258010118043
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.186
PM7_Electrophilicity_ev	2.904985244519393
OPENEYE_Name	(~{Z})-7-[(1~{S},5~{E})-5-[(3~{S})-3-hydroxyoctylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid
SMILES	C1=CC(C(=CCC(CCCCC)O)C1=O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](C/C=C1/[C@@H](C/C=CCCCC(=O)O)C=CC1=O)O
InChI	1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
AuxInfo	1/1/N:10,15,17,7,13,18,6,16,12,19,14,2,11,5,1,9,20,4,3,8,24,21,22,23/E:(23,24)/F:10,15,17,7,13,18,6,16,12,19,14,2,11,5,1,9,20,4,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;;w6;;s2s4;;s5;s6s9;s7;s8;s10;s13s14;s15;s17;s18;s11s19;d3;d8;s8;s20;s1;s2;s5;s6;s7;s9;s10;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;-.3065,.9519,0;.5007,1.5426,0;.4992,2.5426,0;3.8235,-.1708,0;3.9264,-1.1655,0;7.5779,-2.7984,0;1.3131,.9519,0;-5.5683,6.0333,0;-.3676,3.0413,0;2.9106,.2375,0;4.8393,-1.5737,0;6.665,-2.3902,0;-4.7016,5.5347,0;5.7521,-1.9819,0;-3.8348,5.036,0;-2.968,4.5373,0;-2.1012,4.0386,0;-1.2344,3.54,0;-1.2577,1.2606,0;7.6808,-3.7931,0;8.3879,-2.212,0;-1.7331,2.6732,0;-.2944,-.4041,0;1.2948,-.4048,0;.9318,2.7933,0;4.2285,.1225,0;3.5214,-1.4587,0;1.5635,1.3847,0;-5.8177,5.5999,0;-5.319,6.4667,0;-6.0017,6.2827,0;-.617,2.6079,0;-.1183,3.4747,0;2.7065,-.219,0;3.1148,.6939,0;5.0434,-1.1173,0;4.6351,-2.0301,0;6.4609,-2.8466,0;6.8691,-1.9337,0;-4.4522,5.968,0;-4.9509,5.1013,0;5.9563,-1.5255,0;5.548,-2.4384,0;-3.5854,5.4694,0;-4.0841,4.6026,0;-2.7186,4.9707,0;-3.2173,4.1039,0;-1.8519,4.472,0;-2.3505,3.6052,0;-.9851,3.9733,0;8.8443,-2.4161,0;-1.4824,2.2405,0;
Duplicates	ChEBI28130
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28130.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28130.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28130.sdf