CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34821 (11271)

Formula C₂₀H₃₂O₅

MW 352.47

InChIKey WJWAORNTZNRHBP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.7053

PSA 91.67

MR 100.64

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.87976

PM7_Total_Energy_ev -4365.58652

PM7_Electronic_Energy_ev -35784.6819

PM7_Dipole_Debye 2.84214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 393.52

PM7_COSMO_Volue_cubic_ang 497.02

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 10.025

PM7_Global_Hardness_ev 5.0125

PM7_Global_Softness_ev 0.19950124688279303

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.253125

PM7_Electrophilicity_ev 2.469386558603491

OPENEYE_Name (5~{Z},8~{R},9~{R},10~{E},12~{S})-8-acetyl-9-formyl-12-hydroxy-heptadeca-5,10-dienoic acid

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

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

InChI 1/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1

AuxInfo 1/1/N:9,8,13,15,1,10,16,2,14,17,11,12,3,4,5,6,18,19,20,7,21,22,25,23,24/E:(24,25)/F:9,8,13,15,1,10,16,2,14,17,11,12,3,4,5,6,18,19,20,7,21,22,25,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s6;;s1;s2;s7;s9;s10s12;s13;s15;s16;s3s5;s4s17;s6s11s18;d5;d6;d7;s7;s19;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;s25;/rC:;-.5,-.866,0;-3.5,.134,0;-4.366,.634,0;-4.5,-.866,0;-2.5,-1.866,0;-2,3.4641,0;-1.634,-2.366,0;-4.366,6.634,0;-.5,.866,0;-1.5,-.866,0;-1.5,2.5981,0;-4.366,5.634,0;-1,1.7321,0;-4.366,4.634,0;-4.366,3.634,0;-4.366,2.634,0;-3.5,-.866,0;-4.366,1.634,0;-2.5,-.866,0;-5,-1.7321,0;-3.366,-2.366,0;-3,3.4641,0;-1.5,4.3301,0;-5.366,1.634,0;.5,0,0;-.25,-1.299,0;-3.067,.384,0;-4.799,.384,0;-4.75,-.433,0;-1.884,-2.799,0;-1.384,-1.933,0;-1.201,-2.616,0;-4.866,6.634,0;-3.866,6.634,0;-4.366,7.134,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.866,5.634,0;-4.866,5.634,0;-.567,1.9821,0;-1.433,1.4821,0;-3.866,4.634,0;-4.866,4.634,0;-3.866,3.634,0;-4.866,3.634,0;-3.866,2.634,0;-4.866,2.634,0;-3.5,-1.366,0;-3.866,1.634,0;-2.5,-.366,0;-1.75,4.7631,0;-5.616,1.201,0;

Duplicates ChEBI34821

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34821.sdf

Formula	C₂₀H₃₂O₅
MW	352.47
InChIKey	WJWAORNTZNRHBP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.7053
PSA	91.67
MR	100.64
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.87976
PM7_Total_Energy_ev	-4365.58652
PM7_Electronic_Energy_ev	-35784.6819
PM7_Dipole_Debye	2.84214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	393.52
PM7_COSMO_Volue_cubic_ang	497.02
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	10.025
PM7_Global_Hardness_ev	5.0125
PM7_Global_Softness_ev	0.19950124688279303
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.253125
PM7_Electrophilicity_ev	2.469386558603491
OPENEYE_Name	(5~{Z},8~{R},9~{R},10~{E},12~{S})-8-acetyl-9-formyl-12-hydroxy-heptadeca-5,10-dienoic acid
SMILES	C(=CCC(C(=O)C)C(C=CC(CCCCC)O)C=O)CCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]([C@H](C(=O)C)C/C=CCCCC(=O)O)C=O)O
InChI	1/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:9,8,13,15,1,10,16,2,14,17,11,12,3,4,5,6,18,19,20,7,21,22,25,23,24/E:(24,25)/F:9,8,13,15,1,10,16,2,14,17,11,12,3,4,5,6,18,19,20,7,21,22,25,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s6;;s1;s2;s7;s9;s10s12;s13;s15;s16;s3s5;s4s17;s6s11s18;d5;d6;d7;s7;s19;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;s25;/rC:;-.5,-.866,0;-3.5,.134,0;-4.366,.634,0;-4.5,-.866,0;-2.5,-1.866,0;-2,3.4641,0;-1.634,-2.366,0;-4.366,6.634,0;-.5,.866,0;-1.5,-.866,0;-1.5,2.5981,0;-4.366,5.634,0;-1,1.7321,0;-4.366,4.634,0;-4.366,3.634,0;-4.366,2.634,0;-3.5,-.866,0;-4.366,1.634,0;-2.5,-.866,0;-5,-1.7321,0;-3.366,-2.366,0;-3,3.4641,0;-1.5,4.3301,0;-5.366,1.634,0;.5,0,0;-.25,-1.299,0;-3.067,.384,0;-4.799,.384,0;-4.75,-.433,0;-1.884,-2.799,0;-1.384,-1.933,0;-1.201,-2.616,0;-4.866,6.634,0;-3.866,6.634,0;-4.366,7.134,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.866,5.634,0;-4.866,5.634,0;-.567,1.9821,0;-1.433,1.4821,0;-3.866,4.634,0;-4.866,4.634,0;-3.866,3.634,0;-4.866,3.634,0;-3.866,2.634,0;-4.866,2.634,0;-3.5,-1.366,0;-3.866,1.634,0;-2.5,-.366,0;-1.75,4.7631,0;-5.616,1.201,0;
Duplicates	ChEBI34821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34821.sdf