CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183970_s0 (98711)

Formula C₂₀H₃₆O₃

MW 324.5

InChIKey KZTLOTWHEAHQAZ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 12

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 1

XLogP3 0

XLogP 5.56

logP 5.8759

PSA 49.83

MR 98.5228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.6922

PM7_Total_Energy_ev -3829.07983

PM7_Electronic_Energy_ev -33091.17632

PM7_Dipole_Debye 2.29144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev 0.758

PM7_COSMO_Area_square_ang 368.5

PM7_COSMO_Volue_cubic_ang 470.69

PM7_Electron_Affinity_ev -0.758

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 10.519

PM7_Global_Hardness_ev 5.2595

PM7_Global_Softness_ev 0.19013214183857782

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.314875

PM7_Electrophilicity_ev 1.9263715419716703

OPENEYE_Name (~{Z})-13-[(2~{R},3~{R})-3-pentyloxiran-2-yl]tridec-5-enoic acid

SMILES C(=CCCCCCCCC1C(O1)CCCCC)CCCC(=O)O

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

InChI 1/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h7,9,18-19H,2-6,8,10-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h7,9,18-19H,2-6,8,10-17H2,1H3,(H,21,22)/b9-7-/t18-,19-/m1/s1

AuxInfo 1/1/N:6,12,17,14,8,18,2,20,1,19,7,15,16,13,10,11,9,4,5,3,21,23,22/E:(21,22)/F:6,12,17,14,8,18,2,20,1,19,7,15,16,13,10,11,9,4,5,3,23,21,22/rA:59cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s2;s3;s4;s5;s6;s7s9;s8;s10;s11;s12s15;s14;s16;s18s19;d3;s4s5;s3;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:9.2851,2.0874,0;8.5195,2.7307,0;13.0449,3.4527,0;;1,0,0;-.9964,-5.663,0;10.225,2.4287,0;7.5796,2.3894,0;12.1049,3.1114,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;11.165,2.7701,0;6.6396,2.048,0;-.4766,-2.7084,0;2.8799,.6827,0;-.6498,-3.6933,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;13.8104,2.8094,0;.5,.8682,0;13.2192,4.4374,0;9.1979,1.595,0;8.6067,3.2231,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;10.0544,2.8987,0;10.3957,1.9587,0;7.7502,1.9194,0;7.4089,2.8593,0;12.2756,2.6414,0;11.9342,3.5814,0;.1892,-1.8102,0;-.7957,-1.6369,0;1.7693,.8113,0;2.1106,-.1286,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;10.9943,3.24,0;11.3356,2.3001,0;6.8103,1.5781,0;6.469,2.518,0;.0159,-2.795,0;-.969,-2.6217,0;2.7092,1.1527,0;3.0505,.2127,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;13.6892,4.6081,0;

Duplicates ChEBI183970_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183970_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183970_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183970_s0.sdf

Formula	C₂₀H₃₆O₃
MW	324.5
InChIKey	KZTLOTWHEAHQAZ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	12
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	1
XLogP3	0
XLogP	5.56
logP	5.8759
PSA	49.83
MR	98.5228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.6922
PM7_Total_Energy_ev	-3829.07983
PM7_Electronic_Energy_ev	-33091.17632
PM7_Dipole_Debye	2.29144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	0.758
PM7_COSMO_Area_square_ang	368.5
PM7_COSMO_Volue_cubic_ang	470.69
PM7_Electron_Affinity_ev	-0.758
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	10.519
PM7_Global_Hardness_ev	5.2595
PM7_Global_Softness_ev	0.19013214183857782
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.314875
PM7_Electrophilicity_ev	1.9263715419716703
OPENEYE_Name	(~{Z})-13-[(2~{R},3~{R})-3-pentyloxiran-2-yl]tridec-5-enoic acid
SMILES	C(=CCCCCCCCC1C(O1)CCCCC)CCCC(=O)O
Canonical_SMILES	CCCCC[C@H]1O[C@@H]1CCCCCCC/C=CCCCC(=O)O
InChI	1/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h7,9,18-19H,2-6,8,10-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h7,9,18-19H,2-6,8,10-17H2,1H3,(H,21,22)/b9-7-/t18-,19-/m1/s1
AuxInfo	1/1/N:6,12,17,14,8,18,2,20,1,19,7,15,16,13,10,11,9,4,5,3,21,23,22/E:(21,22)/F:6,12,17,14,8,18,2,20,1,19,7,15,16,13,10,11,9,4,5,3,23,21,22/rA:59cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s2;s3;s4;s5;s6;s7s9;s8;s10;s11;s12s15;s14;s16;s18s19;d3;s4s5;s3;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:9.2851,2.0874,0;8.5195,2.7307,0;13.0449,3.4527,0;;1,0,0;-.9964,-5.663,0;10.225,2.4287,0;7.5796,2.3894,0;12.1049,3.1114,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;11.165,2.7701,0;6.6396,2.048,0;-.4766,-2.7084,0;2.8799,.6827,0;-.6498,-3.6933,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;13.8104,2.8094,0;.5,.8682,0;13.2192,4.4374,0;9.1979,1.595,0;8.6067,3.2231,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;10.0544,2.8987,0;10.3957,1.9587,0;7.7502,1.9194,0;7.4089,2.8593,0;12.2756,2.6414,0;11.9342,3.5814,0;.1892,-1.8102,0;-.7957,-1.6369,0;1.7693,.8113,0;2.1106,-.1286,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;10.9943,3.24,0;11.3356,2.3001,0;6.8103,1.5781,0;6.469,2.518,0;.0159,-2.795,0;-.969,-2.6217,0;2.7092,1.1527,0;3.0505,.2127,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;13.6892,4.6081,0;
Duplicates	ChEBI183970_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183970_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183970_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183970_s0.sdf