CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34230 (10784)

Formula C₁₈H₃₀O₅

MW 326.43

InChIKey IDKLJIUIJUVJNR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.2627

PSA 97.99

MR 90.8352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.20546

PM7_Total_Energy_ev -4093.11072

PM7_Electronic_Energy_ev -32153.70097

PM7_Dipole_Debye 3.86389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 367.12

PM7_COSMO_Volue_cubic_ang 442.32

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 10.526

PM7_Global_Hardness_ev 5.263

PM7_Global_Softness_ev 0.19000570017100513

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.31575

PM7_Electrophilicity_ev 2.2135596617898536

OPENEYE_Name (~{Z})-5-[(1~{S},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid

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

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

InChI 1/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1

AuxInfo 1/1/N:11,14,15,16,4,3,17,13,12,2,1,6,18,8,7,10,9,5,23,22,21,19,20/E:(22,23)/F:11,14,15,16,4,3,17,13,12,2,1,6,18,8,7,10,9,5,23,22,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s5;s4s8;s11;s14;s15;s16;s2s17;d5;s5;s9;s10;s18;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s23;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-1.5259,-3.3223,0;-.7164,-2.7352,0;-1.3186,-5.3115,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-1.4223,-4.3169,0;-.82,-1.7406,0;6.9079,-2.365,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-2.1281,-5.8986,0;-.4054,-5.719,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-1.9825,-3.1185,0;-.2598,-2.939,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;7.0126,-1.8761,0;6.8032,-2.8539,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;-.3536,-6.2163,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI34230;ChEBI165323;ChEBI165330

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34230.sdf

Formula	C₁₈H₃₀O₅
MW	326.43
InChIKey	IDKLJIUIJUVJNR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.2627
PSA	97.99
MR	90.8352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.20546
PM7_Total_Energy_ev	-4093.11072
PM7_Electronic_Energy_ev	-32153.70097
PM7_Dipole_Debye	3.86389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	367.12
PM7_COSMO_Volue_cubic_ang	442.32
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	10.526
PM7_Global_Hardness_ev	5.263
PM7_Global_Softness_ev	0.19000570017100513
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.31575
PM7_Electrophilicity_ev	2.2135596617898536
OPENEYE_Name	(~{Z})-5-[(1~{S},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid
SMILES	C(=CC(CCCCC)O)C1C(C(CC1O)O)CC=CCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@H]1C/C=CCC(=O)O)O)O
InChI	1/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1
AuxInfo	1/1/N:11,14,15,16,4,3,17,13,12,2,1,6,18,8,7,10,9,5,23,22,21,19,20/E:(22,23)/F:11,14,15,16,4,3,17,13,12,2,1,6,18,8,7,10,9,5,23,22,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s5;s4s8;s11;s14;s15;s16;s2s17;d5;s5;s9;s10;s18;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s23;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-1.5259,-3.3223,0;-.7164,-2.7352,0;-1.3186,-5.3115,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-1.4223,-4.3169,0;-.82,-1.7406,0;6.9079,-2.365,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-2.1281,-5.8986,0;-.4054,-5.719,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-1.9825,-3.1185,0;-.2598,-2.939,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;7.0126,-1.8761,0;6.8032,-2.8539,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;-.3536,-6.2163,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI34230;ChEBI165323;ChEBI165330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34230.sdf