CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28367 (8181)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey ANXVUHHMAOYZPG-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.2039

PSA 49.83

MR 97.1008

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.10269

PM7_Total_Energy_ev -3746.10488

PM7_Electronic_Energy_ev -30865.16833

PM7_Dipole_Debye 2.17553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 351.62

PM7_COSMO_Volue_cubic_ang 455.63

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.508358409199808

OPENEYE_Name 3-[(2~{R},3~{R})-3-[(2~{E},4~{E},6~{Z},9~{Z})-pentadeca-2,4,6,9-tetraenyl]oxiran-2-yl]propanoic acid

SMILES C(=CC=CCC1C(O1)CCC(=O)O)C=CCC=CCCCCC

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

InChI 1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1

AuxInfo 1/1/N:12,18,20,19,15,8,7,13,5,3,1,2,4,6,14,17,16,10,11,9,21,23,22/E:(21,22)/F:12,18,20,19,15,8,7,13,5,3,1,2,4,6,14,17,16,10,11,9,23,21,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s10;;s5s7;s6s10;s8;s9;s11s16;s12;s15;s18s19;d9;s10s11;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-2.529,-4.378,0;-1.5894,-4.0356,0;-2.7023,-5.3629,0;-1.4161,-3.0508,0;-3.6418,-5.7052,0;-.4766,-2.7084,0;-3.9884,-7.675,0;-4.928,-8.0173,0;3.8198,1.024,0;;1,0,0;-5.7945,-12.9417,0;-3.8151,-6.6901,0;-.3033,-1.7235,0;-5.1013,-9.0022,0;2.8799,.6827,0;1.9399,.3413,0;-5.6212,-11.9568,0;-5.2746,-9.9871,0;-5.4479,-10.9719,0;4.5854,.3807,0;.5,.8682,0;3.9942,2.0087,0;-2.9121,-4.0567,0;-1.2063,-4.3569,0;-2.3191,-5.6841,0;-1.7993,-2.7295,0;-4.025,-5.384,0;-.0934,-3.0296,0;-3.6053,-7.9962,0;-5.3111,-7.6961,0;-.47,.1707,0;1.0866,-.4924,0;-5.302,-13.0283,0;-6.2869,-12.855,0;-5.8811,-13.4341,0;-3.3227,-6.7767,0;-4.3076,-6.6034,0;-.7957,-1.6369,0;.1892,-1.8102,0;-4.6089,-9.0888,0;-5.5937,-8.9155,0;3.0505,.2127,0;2.7092,1.1527,0;1.7693,.8113,0;2.1106,-.1286,0;-6.1136,-11.8702,0;-5.1287,-12.0434,0;-4.7821,-10.0737,0;-5.767,-9.9004,0;-5.9403,-10.8853,0;-4.9554,-11.0586,0;4.4641,2.1794,0;

Duplicates ChEBI28367

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28367.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	ANXVUHHMAOYZPG-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.2039
PSA	49.83
MR	97.1008
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.10269
PM7_Total_Energy_ev	-3746.10488
PM7_Electronic_Energy_ev	-30865.16833
PM7_Dipole_Debye	2.17553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	351.62
PM7_COSMO_Volue_cubic_ang	455.63
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.508358409199808
OPENEYE_Name	3-[(2~{R},3~{R})-3-[(2~{E},4~{E},6~{Z},9~{Z})-pentadeca-2,4,6,9-tetraenyl]oxiran-2-yl]propanoic acid
SMILES	C(=CC=CCC1C(O1)CCC(=O)O)C=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC=CC=CC[C@H]1O[C@@H]1CCC(=O)O
InChI	1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1
AuxInfo	1/1/N:12,18,20,19,15,8,7,13,5,3,1,2,4,6,14,17,16,10,11,9,21,23,22/E:(21,22)/F:12,18,20,19,15,8,7,13,5,3,1,2,4,6,14,17,16,10,11,9,23,21,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s10;;s5s7;s6s10;s8;s9;s11s16;s12;s15;s18s19;d9;s10s11;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-2.529,-4.378,0;-1.5894,-4.0356,0;-2.7023,-5.3629,0;-1.4161,-3.0508,0;-3.6418,-5.7052,0;-.4766,-2.7084,0;-3.9884,-7.675,0;-4.928,-8.0173,0;3.8198,1.024,0;;1,0,0;-5.7945,-12.9417,0;-3.8151,-6.6901,0;-.3033,-1.7235,0;-5.1013,-9.0022,0;2.8799,.6827,0;1.9399,.3413,0;-5.6212,-11.9568,0;-5.2746,-9.9871,0;-5.4479,-10.9719,0;4.5854,.3807,0;.5,.8682,0;3.9942,2.0087,0;-2.9121,-4.0567,0;-1.2063,-4.3569,0;-2.3191,-5.6841,0;-1.7993,-2.7295,0;-4.025,-5.384,0;-.0934,-3.0296,0;-3.6053,-7.9962,0;-5.3111,-7.6961,0;-.47,.1707,0;1.0866,-.4924,0;-5.302,-13.0283,0;-6.2869,-12.855,0;-5.8811,-13.4341,0;-3.3227,-6.7767,0;-4.3076,-6.6034,0;-.7957,-1.6369,0;.1892,-1.8102,0;-4.6089,-9.0888,0;-5.5937,-8.9155,0;3.0505,.2127,0;2.7092,1.1527,0;1.7693,.8113,0;2.1106,-.1286,0;-6.1136,-11.8702,0;-5.1287,-12.0434,0;-4.7821,-10.0737,0;-5.767,-9.9004,0;-5.9403,-10.8853,0;-4.9554,-11.0586,0;4.4641,2.1794,0;
Duplicates	ChEBI28367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28367.sdf