CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15547 (4959)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey YRTJDWROBKPZNV-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

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 1.48

logP 3.4593

PSA 91.67

MR 98.5256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.24574

PM7_Total_Energy_ev -4338.87091

PM7_Electronic_Energy_ev -35100.81389

PM7_Dipole_Debye 4.07948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 384.71

PM7_COSMO_Volue_cubic_ang 453.39

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 9.603

PM7_Global_Hardness_ev 4.8015

PM7_Global_Softness_ev 0.2082682495053629

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -1.200375

PM7_Electrophilicity_ev 2.8098334114339267

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

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

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

InChI 1/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1

AuxInfo 1/1/N:12,17,20,5,14,19,4,18,15,13,16,2,3,8,6,9,10,1,11,7,22,21,25,23,24/E:(24,25)/F:12,17,20,5,14,19,4,18,15,13,16,2,3,8,6,9,10,1,11,7,22,21,25,24,23/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;s2;;s1;s1;s3s9;s8s10;;s4s9;s5;s6;s7;s12;s14s16;s15;s17s19;d1;d6;d7;s7;s11;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;-1.3675,3.7923,0;-1.6745,2.8406,0;2.8221,-.1708,0;2.925,-1.1655,0;-2.0383,4.534,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.9267,3.4839,0;1.9092,.2375,0;3.8379,-1.5737,0;-3.016,4.324,0;5.6636,-2.3902,0;-5.949,3.6939,0;4.7507,-1.9819,0;-3.9937,4.1139,0;-4.9713,3.9039,0;.5869,-.8097,0;-1.7313,5.4857,0;6.6794,-3.7931,0;7.3865,-2.212,0;-2.9071,.2411,0;-.8787,3.8973,0;-2.1633,2.7356,0;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;-7.0318,3.9727,0;-6.8217,2.995,0;-7.4156,3.3789,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;-3.121,4.8128,0;-2.9109,3.8351,0;5.4595,-2.8466,0;5.8677,-1.9337,0;-5.844,3.205,0;-6.0541,4.1827,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-4.0987,4.6028,0;-3.8886,3.6251,0;-4.8663,3.4151,0;-5.0764,4.3928,0;7.8429,-2.4161,0;-3.3114,.5353,0;

Duplicates ChEBI15547;ChEBI172574

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15547.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	YRTJDWROBKPZNV-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
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	1.48
logP	3.4593
PSA	91.67
MR	98.5256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.24574
PM7_Total_Energy_ev	-4338.87091
PM7_Electronic_Energy_ev	-35100.81389
PM7_Dipole_Debye	4.07948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	384.71
PM7_COSMO_Volue_cubic_ang	453.39
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	9.603
PM7_Global_Hardness_ev	4.8015
PM7_Global_Softness_ev	0.2082682495053629
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-1.200375
PM7_Electrophilicity_ev	2.8098334114339267
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-5-oxo-2-[(~{E})-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES	C1(=O)CC(C(C1CC=CCCCC(=O)O)C=CC(=O)CCCCC)O
Canonical_SMILES	CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)O
InChI	1/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1
AuxInfo	1/1/N:12,17,20,5,14,19,4,18,15,13,16,2,3,8,6,9,10,1,11,7,22,21,25,23,24/E:(24,25)/F:12,17,20,5,14,19,4,18,15,13,16,2,3,8,6,9,10,1,11,7,22,21,25,24,23/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;s2;;s1;s1;s3s9;s8s10;;s4s9;s5;s6;s7;s12;s14s16;s15;s17s19;d1;d6;d7;s7;s11;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;-1.3675,3.7923,0;-1.6745,2.8406,0;2.8221,-.1708,0;2.925,-1.1655,0;-2.0383,4.534,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.9267,3.4839,0;1.9092,.2375,0;3.8379,-1.5737,0;-3.016,4.324,0;5.6636,-2.3902,0;-5.949,3.6939,0;4.7507,-1.9819,0;-3.9937,4.1139,0;-4.9713,3.9039,0;.5869,-.8097,0;-1.7313,5.4857,0;6.6794,-3.7931,0;7.3865,-2.212,0;-2.9071,.2411,0;-.8787,3.8973,0;-2.1633,2.7356,0;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;-7.0318,3.9727,0;-6.8217,2.995,0;-7.4156,3.3789,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;-3.121,4.8128,0;-2.9109,3.8351,0;5.4595,-2.8466,0;5.8677,-1.9337,0;-5.844,3.205,0;-6.0541,4.1827,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-4.0987,4.6028,0;-3.8886,3.6251,0;-4.8663,3.4151,0;-5.0764,4.3928,0;7.8429,-2.4161,0;-3.3114,.5353,0;
Duplicates	ChEBI15547;ChEBI172574
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15547.sdf