CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185510 (100134)

Formula C₁₈H₂₈O₄

MW 308.42

InChIKey WJSAFQZKYVRPGM-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.7883

PSA 74.6

MR 88.7116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.1798

PM7_Total_Energy_ev -3771.16519

PM7_Electronic_Energy_ev -26391.37407

PM7_Dipole_Debye 3.66995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 386.71

PM7_COSMO_Volue_cubic_ang 412.2

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 3.105407867494824

OPENEYE_Name 8-[2-[(~{E},3~{S})-3-hydroxypent-1-enyl]-5-oxo-cyclopenten-1-yl]octanoic acid

SMILES C1(=C(CCC1=O)C=CC(CC)O)CCCCCCCC(=O)O

Canonical_SMILES CC[C@@H](/C=C/C1=C(CCCCCCCC(=O)O)C(=O)CC1)O

InChI 1/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1

AuxInfo 1/1/N:9,12,17,15,16,13,14,10,11,4,7,5,8,2,18,1,3,6,22,19,20,21/E:(21,22)/F:9,12,17,15,16,13,14,10,11,4,7,5,8,2,18,1,3,6,22,19,21,20/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s2;s3s7;;s1;s6;s9;s10;s11;s13;s14;s15s16;s5s12;d3;d6;s6;s18;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;1.0014,0,0;-.3065,.9519,0;1.5883,-.8097,0;2.5829,-.7063,0;-4.7109,-6.4659,0;1.3131,.9519,0;.5007,1.5426,0;3.8062,2.0329,0;-.5889,-.8082,0;-4.122,-5.6577,0;3.3985,1.1199,0;-1.1777,-1.6165,0;-3.5332,-4.8494,0;-1.7666,-2.4247,0;-2.9443,-4.0412,0;-2.3554,-3.2329,0;2.9907,.2068,0;-1.2577,1.2606,0;-5.7053,-6.36,0;-4.3053,-7.38,0;3.9038,-.201,0;1.3844,-1.2662,0;2.8763,-1.1111,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;4.2628,1.8291,0;3.3497,2.2368,0;4.0101,2.4895,0;-.1847,-1.1027,0;-.993,-.5138,0;-4.5261,-5.3632,0;-3.7179,-5.9521,0;2.9419,1.3238,0;3.855,.916,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-3.9373,-4.555,0;-3.129,-5.1438,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-3.3484,-3.7468,0;-2.5402,-4.3356,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;2.5341,.4107,0;-4.5998,-7.7841,0;3.9555,-.6983,0;

Duplicates ChEBI185510

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185510.sdf

Formula	C₁₈H₂₈O₄
MW	308.42
InChIKey	WJSAFQZKYVRPGM-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.7883
PSA	74.6
MR	88.7116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.1798
PM7_Total_Energy_ev	-3771.16519
PM7_Electronic_Energy_ev	-26391.37407
PM7_Dipole_Debye	3.66995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	386.71
PM7_COSMO_Volue_cubic_ang	412.2
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	3.105407867494824
OPENEYE_Name	8-[2-[(~{E},3~{S})-3-hydroxypent-1-enyl]-5-oxo-cyclopenten-1-yl]octanoic acid
SMILES	C1(=C(CCC1=O)C=CC(CC)O)CCCCCCCC(=O)O
Canonical_SMILES	CC[C@@H](/C=C/C1=C(CCCCCCCC(=O)O)C(=O)CC1)O
InChI	1/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1
AuxInfo	1/1/N:9,12,17,15,16,13,14,10,11,4,7,5,8,2,18,1,3,6,22,19,20,21/E:(21,22)/F:9,12,17,15,16,13,14,10,11,4,7,5,8,2,18,1,3,6,22,19,21,20/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s2;s3s7;;s1;s6;s9;s10;s11;s13;s14;s15s16;s5s12;d3;d6;s6;s18;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;1.0014,0,0;-.3065,.9519,0;1.5883,-.8097,0;2.5829,-.7063,0;-4.7109,-6.4659,0;1.3131,.9519,0;.5007,1.5426,0;3.8062,2.0329,0;-.5889,-.8082,0;-4.122,-5.6577,0;3.3985,1.1199,0;-1.1777,-1.6165,0;-3.5332,-4.8494,0;-1.7666,-2.4247,0;-2.9443,-4.0412,0;-2.3554,-3.2329,0;2.9907,.2068,0;-1.2577,1.2606,0;-5.7053,-6.36,0;-4.3053,-7.38,0;3.9038,-.201,0;1.3844,-1.2662,0;2.8763,-1.1111,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;4.2628,1.8291,0;3.3497,2.2368,0;4.0101,2.4895,0;-.1847,-1.1027,0;-.993,-.5138,0;-4.5261,-5.3632,0;-3.7179,-5.9521,0;2.9419,1.3238,0;3.855,.916,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-3.9373,-4.555,0;-3.129,-5.1438,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-3.3484,-3.7468,0;-2.5402,-4.3356,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;2.5341,.4107,0;-4.5998,-7.7841,0;3.9555,-.6983,0;
Duplicates	ChEBI185510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185510.sdf