CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI606564 (108799)

Formula C₂₀H₃₁O₅

MW 351.46

InChIKey XEYBRNLFEZDVAW-HYXMVMPPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.2511

PSA 94.83

MR 99.4874

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.29041

PM7_Total_Energy_ev -4354.39877

PM7_Electronic_Energy_ev -36049.77138

PM7_Dipole_Debye 7.97496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.003

PM7_LUMO_Energy_ev 3.227

PM7_COSMO_Area_square_ang 385.47

PM7_COSMO_Volue_cubic_ang 471.55

PM7_Electron_Affinity_ev -3.227

PM7_Ionization_Energy_ev 5.003

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -0.888

PM7_Electronigativity_ev 0.888

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 0.09581336573511542

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

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

InChI 1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/fC20H31O5/q-1

InChI_3D 1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

AuxInfo 1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,8,9,1,10,6,25,22,24,21,23/E:(24,25)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1;s2s8;s7s9;;s4s8;s5;s6;s11;s13s14;s15;s17;s18;s3s19;s6;d1;d6;s10;s20;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;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;6.5765,-2.7984,0;-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;5.6636,-2.3902,0;-4.7212,7.5008,0;4.7507,-1.9819,0;-4.0505,6.7591,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;7.3865,-2.212,0;.5869,-.8097,0;6.6794,-3.7931,0;-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;5.4595,-2.8466,0;5.8677,-1.9337,0;-4.3504,7.8361,0;-5.092,7.1654,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-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;-3.3114,.5353,0;-.8207,5.0512,0;

Duplicates ChEBI606564

mol2_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606564.sdf

Formula	C₂₀H₃₁O₅
MW	351.46
InChIKey	XEYBRNLFEZDVAW-HYXMVMPPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.2511
PSA	94.83
MR	99.4874
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.29041
PM7_Total_Energy_ev	-4354.39877
PM7_Electronic_Energy_ev	-36049.77138
PM7_Dipole_Debye	7.97496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.003
PM7_LUMO_Energy_ev	3.227
PM7_COSMO_Area_square_ang	385.47
PM7_COSMO_Volue_cubic_ang	471.55
PM7_Electron_Affinity_ev	-3.227
PM7_Ionization_Energy_ev	5.003
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-0.888
PM7_Electronigativity_ev	0.888
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	0.09581336573511542
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoate
SMILES	C1(=O)CC(C(C1CC=CCCCC(=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=CCCCC(=O)O)O
InChI	1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/fC20H31O5/q-1
InChI_3D	1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
AuxInfo	1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,8,9,1,10,6,25,22,24,21,23/E:(24,25)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1;s2s8;s7s9;;s4s8;s5;s6;s11;s13s14;s15;s17;s18;s3s19;s6;d1;d6;s10;s20;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;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;6.5765,-2.7984,0;-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;5.6636,-2.3902,0;-4.7212,7.5008,0;4.7507,-1.9819,0;-4.0505,6.7591,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;7.3865,-2.212,0;.5869,-.8097,0;6.6794,-3.7931,0;-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;5.4595,-2.8466,0;5.8677,-1.9337,0;-4.3504,7.8361,0;-5.092,7.1654,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-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;-3.3114,.5353,0;-.8207,5.0512,0;
Duplicates	ChEBI606564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606564.sdf