CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192612 (106167)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey WXPZUUKQJWLIOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.2923

PSA 38.83

MR 101.421

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.55193

PM7_Total_Energy_ev -3895.33878

PM7_Electronic_Energy_ev -33879.77078

PM7_Dipole_Debye 2.84562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev 0.905

PM7_COSMO_Area_square_ang 352.58

PM7_COSMO_Volue_cubic_ang 480.79

PM7_Electron_Affinity_ev -0.905

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 10.375

PM7_Global_Hardness_ev 5.1875

PM7_Global_Softness_ev 0.1927710843373494

PM7_Chemical_Potential_ev -4.2825

PM7_Electronigativity_ev 4.2825

PM7_Back_Donation_Energy_ev -1.296875

PM7_Electrophilicity_ev 1.7676921686746987

OPENEYE_Name methyl (5~{Z},8~{Z},11~{Z},14~{Z})-16-[(2~{S},3~{R})-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoate

SMILES C(=CCC=CCC1C(O1)CC)CC=CCC=CCCCC(=O)OC

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

InChI 1/C21H32O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h4,6-7,9-10,12-13,15,19-20H,3,5,8,11,14,16-18H2,1-2H3

InChI_3D 1S/C21H32O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h4,6-7,9-10,12-13,15,19-20H,3,5,8,11,14,16-18H2,1-2H3/b6-4-,9-7-,12-10-,15-13-/t19-,20+/m1/s1

AuxInfo 1/0/N:12,13,20,2,14,4,1,16,3,6,15,8,5,18,7,21,17,19,11,10,9,22,24,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s10;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s11s12;s18s19;d9;s10s11;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.5723,-4.6242,0;-2.9189,-6.5939,0;-1.6327,-4.2818,0;-3.8585,-6.9363,0;-1.2862,-2.3121,0;-4.205,-8.906,0;-.3466,-1.9697,0;-5.1446,-9.2484,0;-5.8378,-13.1879,0;;1,0,0;2.8799,.6827,0;-5.2448,-14.8153,0;-2.7456,-5.6091,0;-1.4594,-3.297,0;-4.0317,-7.9212,0;-.1733,-.9849,0;-5.3179,-10.2333,0;-5.6645,-12.203,0;1.9399,.3413,0;-5.4912,-11.2181,0;-6.7773,-13.5302,0;.5,.8682,0;-5.0715,-13.8304,0;-2.9554,-4.3029,0;-2.5357,-6.9152,0;-1.2496,-4.6031,0;-4.2416,-6.615,0;-1.6693,-1.9908,0;-3.8219,-9.2273,0;.0366,-2.291,0;-5.5277,-8.9271,0;-.47,.1707,0;1.0866,-.4924,0;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;-4.7524,-14.9019,0;-5.7372,-14.7286,0;-5.3314,-15.3077,0;-2.2532,-5.6957,0;-3.238,-5.5224,0;-1.9519,-3.2103,0;-.967,-3.3836,0;-3.5393,-8.0078,0;-4.5242,-7.8345,0;-.6657,-.8982,0;.3191,-1.0715,0;-4.8255,-10.3199,0;-5.8103,-10.1466,0;-6.1569,-12.1164,0;-5.1721,-12.2897,0;1.7693,.8113,0;2.1106,-.1286,0;-4.9988,-11.3048,0;-5.9836,-11.1315,0;

Duplicates ChEBI192612

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192612.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	WXPZUUKQJWLIOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.2923
PSA	38.83
MR	101.421
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.55193
PM7_Total_Energy_ev	-3895.33878
PM7_Electronic_Energy_ev	-33879.77078
PM7_Dipole_Debye	2.84562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	0.905
PM7_COSMO_Area_square_ang	352.58
PM7_COSMO_Volue_cubic_ang	480.79
PM7_Electron_Affinity_ev	-0.905
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	10.375
PM7_Global_Hardness_ev	5.1875
PM7_Global_Softness_ev	0.1927710843373494
PM7_Chemical_Potential_ev	-4.2825
PM7_Electronigativity_ev	4.2825
PM7_Back_Donation_Energy_ev	-1.296875
PM7_Electrophilicity_ev	1.7676921686746987
OPENEYE_Name	methyl (5~{Z},8~{Z},11~{Z},14~{Z})-16-[(2~{S},3~{R})-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCC1C(O1)CC)CC=CCC=CCCCC(=O)OC
Canonical_SMILES	CC[C@H]1O[C@H]1C/C=CC/C=CC/C=CC/C=CCCCC(=O)OC
InChI	1/C21H32O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h4,6-7,9-10,12-13,15,19-20H,3,5,8,11,14,16-18H2,1-2H3
InChI_3D	1S/C21H32O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h4,6-7,9-10,12-13,15,19-20H,3,5,8,11,14,16-18H2,1-2H3/b6-4-,9-7-,12-10-,15-13-/t19-,20+/m1/s1
AuxInfo	1/0/N:12,13,20,2,14,4,1,16,3,6,15,8,5,18,7,21,17,19,11,10,9,22,24,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s10;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s11s12;s18s19;d9;s10s11;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.5723,-4.6242,0;-2.9189,-6.5939,0;-1.6327,-4.2818,0;-3.8585,-6.9363,0;-1.2862,-2.3121,0;-4.205,-8.906,0;-.3466,-1.9697,0;-5.1446,-9.2484,0;-5.8378,-13.1879,0;;1,0,0;2.8799,.6827,0;-5.2448,-14.8153,0;-2.7456,-5.6091,0;-1.4594,-3.297,0;-4.0317,-7.9212,0;-.1733,-.9849,0;-5.3179,-10.2333,0;-5.6645,-12.203,0;1.9399,.3413,0;-5.4912,-11.2181,0;-6.7773,-13.5302,0;.5,.8682,0;-5.0715,-13.8304,0;-2.9554,-4.3029,0;-2.5357,-6.9152,0;-1.2496,-4.6031,0;-4.2416,-6.615,0;-1.6693,-1.9908,0;-3.8219,-9.2273,0;.0366,-2.291,0;-5.5277,-8.9271,0;-.47,.1707,0;1.0866,-.4924,0;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;-4.7524,-14.9019,0;-5.7372,-14.7286,0;-5.3314,-15.3077,0;-2.2532,-5.6957,0;-3.238,-5.5224,0;-1.9519,-3.2103,0;-.967,-3.3836,0;-3.5393,-8.0078,0;-4.5242,-7.8345,0;-.6657,-.8982,0;.3191,-1.0715,0;-4.8255,-10.3199,0;-5.8103,-10.1466,0;-6.1569,-12.1164,0;-5.1721,-12.2897,0;1.7693,.8113,0;2.1106,-.1286,0;-4.9988,-11.3048,0;-5.9836,-11.1315,0;
Duplicates	ChEBI192612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192612.sdf