CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183567 (98374)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey ASCYUTAWNJPWQT-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 5.2543

PSA 50.44

MR 95.8138

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.82212

PM7_Total_Energy_ev -3691.802

PM7_Electronic_Energy_ev -29088.44219

PM7_Dipole_Debye 2.47271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev 0.453

PM7_COSMO_Area_square_ang 353.25

PM7_COSMO_Volue_cubic_ang 435.43

PM7_Electron_Affinity_ev -0.453

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 9.418

PM7_Global_Hardness_ev 4.709

PM7_Global_Softness_ev 0.21235931195582927

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -1.17725

PM7_Electrophilicity_ev 1.9232890210235718

OPENEYE_Name 2-[5-[(2~{Z},5~{Z},8~{Z},11~{Z})-tetradeca-2,5,8,11-tetraenyl]-2-furyl]acetic acid

SMILES c1cc(oc1CC=CCC=CCC=CCC=CCC)CC(=O)O

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCc1ccc(o1)CC(=O)O

InChI 1/C20H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(23-18)17-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(23-18)17-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-

AuxInfo 1/1/N:14,20,12,11,19,10,9,18,8,7,17,6,5,15,1,2,16,3,4,13,21,23,22/E:(21,22)/F:14,20,12,11,19,10,9,18,8,7,17,6,5,15,1,2,16,3,4,13,23,21,22/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;w7;;w9;;w11;;;s3s5;s4s13;s6s7;s8s9;s10s11;s12s14;d13;s3s4;s13;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.4172,2.5471,0;-4.3195,3.1644,0;-4.5279,4.1424,0;-3.0421,5.4813,0;-3.2504,6.4594,0;-1.7647,7.7982,0;-1.973,8.7763,0;3.2163,1.5672,0;-.4873,10.1152,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.3684,2.8557,0;-3.785,4.8119,0;-2.5076,7.1288,0;-1.2301,9.4457,0;3.9585,.897,0;.5008,1.5426,0;3.4256,2.545,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.5803,1.2343,0;-2.0457,2.8818,0;-4.691,2.8296,0;-5.0035,4.2967,0;-2.5665,5.327,0;-3.726,6.6137,0;-1.2891,7.6439,0;-2.4486,8.9306,0;-.1526,9.7437,0;-.822,10.4866,0;-.1158,10.4499,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-3.5227,2.3801,0;-3.2141,3.3313,0;-3.4503,4.4404,0;-4.1197,5.1833,0;-2.1729,6.7574,0;-2.8423,7.5002,0;-.8954,9.0743,0;-1.5649,9.8172,0;3.9013,2.6989,0;

Duplicates ChEBI183567

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183567.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	ASCYUTAWNJPWQT-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	5.2543
PSA	50.44
MR	95.8138
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.82212
PM7_Total_Energy_ev	-3691.802
PM7_Electronic_Energy_ev	-29088.44219
PM7_Dipole_Debye	2.47271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	0.453
PM7_COSMO_Area_square_ang	353.25
PM7_COSMO_Volue_cubic_ang	435.43
PM7_Electron_Affinity_ev	-0.453
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	9.418
PM7_Global_Hardness_ev	4.709
PM7_Global_Softness_ev	0.21235931195582927
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-1.17725
PM7_Electrophilicity_ev	1.9232890210235718
OPENEYE_Name	2-[5-[(2~{Z},5~{Z},8~{Z},11~{Z})-tetradeca-2,5,8,11-tetraenyl]-2-furyl]acetic acid
SMILES	c1cc(oc1CC=CCC=CCC=CCC=CCC)CC(=O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCc1ccc(o1)CC(=O)O
InChI	1/C20H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(23-18)17-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(23-18)17-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-
AuxInfo	1/1/N:14,20,12,11,19,10,9,18,8,7,17,6,5,15,1,2,16,3,4,13,21,23,22/E:(21,22)/F:14,20,12,11,19,10,9,18,8,7,17,6,5,15,1,2,16,3,4,13,23,21,22/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;w7;;w9;;w11;;;s3s5;s4s13;s6s7;s8s9;s10s11;s12s14;d13;s3s4;s13;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.4172,2.5471,0;-4.3195,3.1644,0;-4.5279,4.1424,0;-3.0421,5.4813,0;-3.2504,6.4594,0;-1.7647,7.7982,0;-1.973,8.7763,0;3.2163,1.5672,0;-.4873,10.1152,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.3684,2.8557,0;-3.785,4.8119,0;-2.5076,7.1288,0;-1.2301,9.4457,0;3.9585,.897,0;.5008,1.5426,0;3.4256,2.545,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.5803,1.2343,0;-2.0457,2.8818,0;-4.691,2.8296,0;-5.0035,4.2967,0;-2.5665,5.327,0;-3.726,6.6137,0;-1.2891,7.6439,0;-2.4486,8.9306,0;-.1526,9.7437,0;-.822,10.4866,0;-.1158,10.4499,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-3.5227,2.3801,0;-3.2141,3.3313,0;-3.4503,4.4404,0;-4.1197,5.1833,0;-2.1729,6.7574,0;-2.8423,7.5002,0;-.8954,9.0743,0;-1.5649,9.8172,0;3.9013,2.6989,0;
Duplicates	ChEBI183567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183567.sdf