CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34229 (10783)

Formula C₁₈H₃₂O₅

MW 328.45

InChIKey XHHYJZGDOMKLEE-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 15

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 1.76

logP 2.4867

PSA 97.99

MR 91.3092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.90359

PM7_Total_Energy_ev -4120.97871

PM7_Electronic_Energy_ev -33133.45804

PM7_Dipole_Debye 3.44126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.282

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 363.17

PM7_COSMO_Volue_cubic_ang 449.81

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 10.282

PM7_Energy_Gap_ev 10.681

PM7_Global_Hardness_ev 5.3405

PM7_Global_Softness_ev 0.1872483849826795

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.335125

PM7_Electrophilicity_ev 2.286155065068814

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

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

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

InChI 1/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1

AuxInfo 1/1/N:9,12,15,16,14,13,17,11,10,2,1,4,18,6,5,8,7,3,23,22,21,19,20/E:(22,23)/F:9,12,15,16,14,13,17,11,10,2,1,4,18,6,5,8,7,3,23,22,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s5;s4s5;s4s6;;s3;s6;s9;s10;s11s13;s12;s15;s16;s2s17;d3;s3;s7;s8;s18;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;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;-.4054,-5.719,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.5091,-4.7244,0;-.82,-1.7406,0;6.9079,-2.365,0;-.6127,-3.7298,0;-.7164,-2.7352,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-1.215,-6.3061,0;.5078,-6.1266,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.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;-1.0064,-4.7762,0;-.0118,-4.6726,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-1.11,-3.7816,0;-.1154,-3.678,0;-.2191,-2.6834,0;-1.2137,-2.787,0;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;.5596,-6.6239,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI34229

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34229.sdf

Formula	C₁₈H₃₂O₅
MW	328.45
InChIKey	XHHYJZGDOMKLEE-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	15
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	1.76
logP	2.4867
PSA	97.99
MR	91.3092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.90359
PM7_Total_Energy_ev	-4120.97871
PM7_Electronic_Energy_ev	-33133.45804
PM7_Dipole_Debye	3.44126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.282
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	363.17
PM7_COSMO_Volue_cubic_ang	449.81
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	10.282
PM7_Energy_Gap_ev	10.681
PM7_Global_Hardness_ev	5.3405
PM7_Global_Softness_ev	0.1872483849826795
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.335125
PM7_Electrophilicity_ev	2.286155065068814
OPENEYE_Name	5-[(1~{S},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid
SMILES	C(=CC(CCCCC)O)C1C(C(CC1O)O)CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@H]1CCCCC(=O)O)O)O
InChI	1/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1
AuxInfo	1/1/N:9,12,15,16,14,13,17,11,10,2,1,4,18,6,5,8,7,3,23,22,21,19,20/E:(22,23)/F:9,12,15,16,14,13,17,11,10,2,1,4,18,6,5,8,7,3,23,22,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s5;s4s5;s4s6;;s3;s6;s9;s10;s11s13;s12;s15;s16;s2s17;d3;s3;s7;s8;s18;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;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;-.4054,-5.719,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.5091,-4.7244,0;-.82,-1.7406,0;6.9079,-2.365,0;-.6127,-3.7298,0;-.7164,-2.7352,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-1.215,-6.3061,0;.5078,-6.1266,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.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;-1.0064,-4.7762,0;-.0118,-4.6726,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-1.11,-3.7816,0;-.1154,-3.678,0;-.2191,-2.6834,0;-1.2137,-2.787,0;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;.5596,-6.6239,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI34229
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34229.sdf