CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28158 (8063)

Formula C₂₀H₃₄O₆

MW 370.48

InChIKey KFGOFTHODYBSGM-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.4459

PSA 115.06

MR 101.123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.22239

PM7_Total_Energy_ev -4689.04155

PM7_Electronic_Energy_ev -39005.67922

PM7_Dipole_Debye 4.06222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.998

PM7_LUMO_Energy_ev 0.608

PM7_COSMO_Area_square_ang 411.76

PM7_COSMO_Volue_cubic_ang 498.86

PM7_Electron_Affinity_ev -0.608

PM7_Ionization_Energy_ev 9.998

PM7_Energy_Gap_ev 10.606

PM7_Global_Hardness_ev 5.303

PM7_Global_Softness_ev 0.18857250612860646

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.32575

PM7_Electrophilicity_ev 2.0783542334527625

OPENEYE_Name 7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxo-heptanoic acid

SMILES C(=CC(CCCCC)O)C1C(C(CC1O)O)CC(=O)CCCCC(=O)O

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

InChI 1/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1

AuxInfo 1/1/N:10,14,17,18,15,16,19,12,13,2,1,11,5,20,3,6,7,8,9,4,26,21,24,25,22,23/E:(25,26)/F:10,14,17,18,15,16,19,12,13,2,1,11,5,20,3,6,7,8,9,4,26,21,24,25,23,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s6;s5s6;s5s7;;s3s7;s3;s4;s10;s12;s13s15;s14;s17;s18;s2s19;d3;d4;s4;s8;s9;s20;s1;s2;s5;s5;s6;s7;s8;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;s25;s26;/rC:.9778,-.2094,0;1.6481,.5327,0;-.7164,-2.7352,0;3.8496,-4.7729,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.5151,-.7237,0;-.82,-1.7406,0;.1968,-3.1427,0;2.9364,-4.3654,0;6.5372,-.5143,0;1.11,-3.5503,0;2.0232,-3.9578,0;5.5594,-.3049,0;4.5816,-.0955,0;3.6038,.1139,0;2.6259,.3233,0;-1.5259,-3.3223,0;3.9532,-5.7675,0;4.6591,-4.1858,0;1.1882,2.4666,0;-2.9071,.2411,0;2.8353,1.3011,0;1.1316,-.6852,0;1.4943,1.0085,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.4104,-1.2126,0;8.004,-.8284,0;7.6198,-.2348,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;.4006,-2.6861,0;-.007,-3.5993,0;2.7326,-4.822,0;3.1401,-3.9088,0;6.6419,-.0254,0;6.4325,-1.0032,0;1.3138,-3.0937,0;.9062,-4.0069,0;1.8194,-4.4144,0;2.227,-3.5012,0;5.6641,.184,0;5.4547,-.7938,0;4.6863,.3934,0;4.4769,-.5844,0;3.7085,.6028,0;3.499,-.375,0;2.5212,-.1656,0;5.1157,-4.3896,0;.9387,2.8998,0;-3.3114,.5353,0;2.4643,1.6363,0;

Duplicates ChEBI28158

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28158.sdf

Formula	C₂₀H₃₄O₆
MW	370.48
InChIKey	KFGOFTHODYBSGM-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.4459
PSA	115.06
MR	101.123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.22239
PM7_Total_Energy_ev	-4689.04155
PM7_Electronic_Energy_ev	-39005.67922
PM7_Dipole_Debye	4.06222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.998
PM7_LUMO_Energy_ev	0.608
PM7_COSMO_Area_square_ang	411.76
PM7_COSMO_Volue_cubic_ang	498.86
PM7_Electron_Affinity_ev	-0.608
PM7_Ionization_Energy_ev	9.998
PM7_Energy_Gap_ev	10.606
PM7_Global_Hardness_ev	5.303
PM7_Global_Softness_ev	0.18857250612860646
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.32575
PM7_Electrophilicity_ev	2.0783542334527625
OPENEYE_Name	7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxo-heptanoic acid
SMILES	C(=CC(CCCCC)O)C1C(C(CC1O)O)CC(=O)CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O
InChI	1/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1
AuxInfo	1/1/N:10,14,17,18,15,16,19,12,13,2,1,11,5,20,3,6,7,8,9,4,26,21,24,25,22,23/E:(25,26)/F:10,14,17,18,15,16,19,12,13,2,1,11,5,20,3,6,7,8,9,4,26,21,24,25,23,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s6;s5s6;s5s7;;s3s7;s3;s4;s10;s12;s13s15;s14;s17;s18;s2s19;d3;d4;s4;s8;s9;s20;s1;s2;s5;s5;s6;s7;s8;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;s25;s26;/rC:.9778,-.2094,0;1.6481,.5327,0;-.7164,-2.7352,0;3.8496,-4.7729,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.5151,-.7237,0;-.82,-1.7406,0;.1968,-3.1427,0;2.9364,-4.3654,0;6.5372,-.5143,0;1.11,-3.5503,0;2.0232,-3.9578,0;5.5594,-.3049,0;4.5816,-.0955,0;3.6038,.1139,0;2.6259,.3233,0;-1.5259,-3.3223,0;3.9532,-5.7675,0;4.6591,-4.1858,0;1.1882,2.4666,0;-2.9071,.2411,0;2.8353,1.3011,0;1.1316,-.6852,0;1.4943,1.0085,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.4104,-1.2126,0;8.004,-.8284,0;7.6198,-.2348,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;.4006,-2.6861,0;-.007,-3.5993,0;2.7326,-4.822,0;3.1401,-3.9088,0;6.6419,-.0254,0;6.4325,-1.0032,0;1.3138,-3.0937,0;.9062,-4.0069,0;1.8194,-4.4144,0;2.227,-3.5012,0;5.6641,.184,0;5.4547,-.7938,0;4.6863,.3934,0;4.4769,-.5844,0;3.7085,.6028,0;3.499,-.375,0;2.5212,-.1656,0;5.1157,-4.3896,0;.9387,2.8998,0;-3.3114,.5353,0;2.4643,1.6363,0;
Duplicates	ChEBI28158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28158.sdf