CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185711 (100306)

Formula C₂₂H₃₆O₅

MW 380.52

InChIKey PNKJEXAWAIJTRO-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.0313

PSA 94.83

MR 109.101

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.91216

PM7_Total_Energy_ev -4665.93532

PM7_Electronic_Energy_ev -41237.91768

PM7_Dipole_Debye 1.59049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.926

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 418.34

PM7_COSMO_Volue_cubic_ang 528.3

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 9.926

PM7_Energy_Gap_ev 10.207

PM7_Global_Hardness_ev 5.1035

PM7_Global_Softness_ev 0.19594396002743217

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.275875

PM7_Electrophilicity_ev 2.278485965513863

OPENEYE_Name (~{Z})-9-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]non-7-enoic acid

SMILES C1(=O)CC(C(C1CC=CCCCCCC(=O)O)C=CC(CCCCC)O)O

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

InChI 1/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1

AuxInfo 1/1/N:11,15,18,13,16,5,19,20,4,17,21,12,14,3,2,7,22,8,9,1,10,6,27,23,26,24,25/E:(26,27)/F:11,15,18,13,16,5,19,20,4,17,21,12,14,3,2,7,22,8,9,1,10,6,27,23,26,25,24/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1;s2s8;s7s9;;s4s8;s5;s6;s11;s13;s14;s15;s16s17;s18;s20;s3s21;d1;d6;s6;s10;s22;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;8.4022,-3.6149,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;1.9092,.2375,0;3.8379,-1.5737,0;7.4894,-3.2067,0;-4.7212,7.5008,0;4.7507,-1.9819,0;6.5765,-2.7984,0;-4.0505,6.7591,0;5.6636,-2.3902,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;8.5051,-4.6096,0;9.2122,-3.0285,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;3.2271,.1225,0;2.52,-1.4587,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;7.2852,-3.6631,0;7.6935,-2.7502,0;-4.3504,7.8361,0;-5.092,7.1654,0;4.9549,-1.5255,0;4.5466,-2.4384,0;6.3724,-3.2549,0;6.7806,-2.342,0;-3.6796,7.0944,0;-4.4213,6.4237,0;5.8677,-1.9337,0;5.4595,-2.8466,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-2.4091,4.1986,0;9.6687,-3.2326,0;-3.3114,.5353,0;-.8207,5.0512,0;

Duplicates ChEBI185711

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185711.sdf

Formula	C₂₂H₃₆O₅
MW	380.52
InChIKey	PNKJEXAWAIJTRO-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.0313
PSA	94.83
MR	109.101
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.91216
PM7_Total_Energy_ev	-4665.93532
PM7_Electronic_Energy_ev	-41237.91768
PM7_Dipole_Debye	1.59049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.926
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	418.34
PM7_COSMO_Volue_cubic_ang	528.3
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	9.926
PM7_Energy_Gap_ev	10.207
PM7_Global_Hardness_ev	5.1035
PM7_Global_Softness_ev	0.19594396002743217
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.275875
PM7_Electrophilicity_ev	2.278485965513863
OPENEYE_Name	(~{Z})-9-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]non-7-enoic acid
SMILES	C1(=O)CC(C(C1CC=CCCCCCC(=O)O)C=CC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCCCC(=O)O)O
InChI	1/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1
AuxInfo	1/1/N:11,15,18,13,16,5,19,20,4,17,21,12,14,3,2,7,22,8,9,1,10,6,27,23,26,24,25/E:(26,27)/F:11,15,18,13,16,5,19,20,4,17,21,12,14,3,2,7,22,8,9,1,10,6,27,23,26,25,24/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1;s2s8;s7s9;;s4s8;s5;s6;s11;s13;s14;s15;s16s17;s18;s20;s3s21;d1;d6;s6;s10;s22;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;8.4022,-3.6149,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;1.9092,.2375,0;3.8379,-1.5737,0;7.4894,-3.2067,0;-4.7212,7.5008,0;4.7507,-1.9819,0;6.5765,-2.7984,0;-4.0505,6.7591,0;5.6636,-2.3902,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;8.5051,-4.6096,0;9.2122,-3.0285,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;3.2271,.1225,0;2.52,-1.4587,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;7.2852,-3.6631,0;7.6935,-2.7502,0;-4.3504,7.8361,0;-5.092,7.1654,0;4.9549,-1.5255,0;4.5466,-2.4384,0;6.3724,-3.2549,0;6.7806,-2.342,0;-3.6796,7.0944,0;-4.4213,6.4237,0;5.8677,-1.9337,0;5.4595,-2.8466,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-2.4091,4.1986,0;9.6687,-3.2326,0;-3.3114,.5353,0;-.8207,5.0512,0;
Duplicates	ChEBI185711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185711.sdf