CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27555_t0 (7677)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey CMBOTAQMTNMTBD-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 -178.61388

PM7_Total_Energy_ev -4043.10729

PM7_Electronic_Energy_ev -33628.92986

PM7_Dipole_Debye 4.34603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 354.62

PM7_COSMO_Volue_cubic_ang 460.5

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 2.254104458598726

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

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

Canonical_SMILES CCCCC[C@@H](/C=C/C1=CCC(=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/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/f/h23H

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/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,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:11,15,17,7,13,18,6,16,19,12,14,4,1,5,9,2,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;w6;;s1s3;s2s3;;s6s10;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s8;s20;s1;s4;s5;s6;s7;s9;s9;s10;s11;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;-2.6862,3.3315,0;-2.1874,4.1983,0;-4.1923,7.6596,0;.3117,.9519,0;-1.3079,.9519,0;-4.7179,-6.5717,0;-2.185,2.4662,0;-2.6887,5.0636,0;-3.6911,6.7942,0;-4.129,-5.7635,0;-3.1899,5.9289,0;-3.5402,-4.9553,0;-2.9513,-4.147,0;-2.3625,-3.3388,0;-1.7736,-2.5306,0;-.5022,2.5426,0;-3.6935,8.5263,0;-5.1923,7.6582,0;-.9654,-3.1194,0;.2934,-.4048,0;-2.0874,-.7553,0;-.6875,-1.7752,0;-3.1862,3.3308,0;-1.6874,4.199,0;.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;-1.7524,2.7168,0;-2.6177,2.2156,0;-3.1213,4.813,0;-2.256,5.3142,0;-3.2584,7.0448,0;-4.1237,6.5436,0;-4.5331,-5.4691,0;-3.7249,-6.0579,0;-3.6225,5.6783,0;-2.7572,6.1795,0;-3.9443,-4.6608,0;-3.1361,-5.2497,0;-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;-5.4429,8.0908,0;-.5083,-2.9167,0;

Duplicates ChEBI27555_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	CMBOTAQMTNMTBD-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	-178.61388
PM7_Total_Energy_ev	-4043.10729
PM7_Electronic_Energy_ev	-33628.92986
PM7_Dipole_Debye	4.34603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	354.62
PM7_COSMO_Volue_cubic_ang	460.5
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	2.254104458598726
OPENEYE_Name	(~{Z})-7-[(1~{R})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid
SMILES	C1=C(C(C(=O)C1)CC=CCCCC(=O)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C1=CCC(=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/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/f/h23H
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/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,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:11,15,17,7,13,18,6,16,19,12,14,4,1,5,9,2,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;w6;;s1s3;s2s3;;s6s10;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s8;s20;s1;s4;s5;s6;s7;s9;s9;s10;s11;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;-2.6862,3.3315,0;-2.1874,4.1983,0;-4.1923,7.6596,0;.3117,.9519,0;-1.3079,.9519,0;-4.7179,-6.5717,0;-2.185,2.4662,0;-2.6887,5.0636,0;-3.6911,6.7942,0;-4.129,-5.7635,0;-3.1899,5.9289,0;-3.5402,-4.9553,0;-2.9513,-4.147,0;-2.3625,-3.3388,0;-1.7736,-2.5306,0;-.5022,2.5426,0;-3.6935,8.5263,0;-5.1923,7.6582,0;-.9654,-3.1194,0;.2934,-.4048,0;-2.0874,-.7553,0;-.6875,-1.7752,0;-3.1862,3.3308,0;-1.6874,4.199,0;.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;-1.7524,2.7168,0;-2.6177,2.2156,0;-3.1213,4.813,0;-2.256,5.3142,0;-3.2584,7.0448,0;-4.1237,6.5436,0;-4.5331,-5.4691,0;-3.7249,-6.0579,0;-3.6225,5.6783,0;-2.7572,6.1795,0;-3.9443,-4.6608,0;-3.1361,-5.2497,0;-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;-5.4429,8.0908,0;-.5083,-2.9167,0;
Duplicates	ChEBI27555_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27555_t0.sdf