CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180524 (96340)

Formula C₂₁H₃₆O₃

MW 336.51

InChIKey FZUFCVATWQINBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 12

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 1

XLogP3 0

XLogP 5.64

logP 5.7403

PSA 38.83

MR 102.369

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.66206

PM7_Total_Energy_ev -3950.86243

PM7_Electronic_Energy_ev -34137.48026

PM7_Dipole_Debye 3.88378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev 0.918

PM7_COSMO_Area_square_ang 386.14

PM7_COSMO_Volue_cubic_ang 496.63

PM7_Electron_Affinity_ev -0.918

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 10.636

PM7_Global_Hardness_ev 5.318

PM7_Global_Softness_ev 0.188040616773223

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -1.3295

PM7_Electrophilicity_ev 1.8202331703647987

OPENEYE_Name methyl (8~{Z},11~{Z})-13-[(2~{S},3~{R})-3-pentyloxiran-2-yl]trideca-8,11-dienoate

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

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

InChI 1/C21H36O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7,11,14,19-20H,3-4,6,8-10,12-13,15-18H2,1-2H3

InChI_3D 1S/C21H36O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7,11,14,19-20H,3-4,6,8-10,12-13,15-18H2,1-2H3/b7-5-,14-11-/t19-,20+/m1/s1

AuxInfo 1/0/N:8,9,15,19,4,12,2,16,10,20,1,21,18,3,17,14,11,13,7,6,5,22,24,23/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;;s1s2;s3s6;s4;s5;s7;s8;s12;s13;s14;s15s18;s16;s17s20;d5;s6s7;s5s9;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;-3.9153,-12.257,0;;1,0,0;5.6997,1.7067,0;-3.3223,-13.8843,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;-3.742,-11.2721,0;1.9399,.3413,0;4.7598,1.3654,0;-3.0489,-7.3326,0;-3.5687,-10.2872,0;2.8799,.6827,0;3.8198,1.024,0;-3.2221,-8.3175,0;-3.3954,-9.3023,0;-4.8549,-12.5993,0;.5,.8682,0;-3.149,-12.8995,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-2.8299,-13.971,0;-3.8148,-13.7977,0;-3.409,-14.3768,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;-4.2345,-11.1854,0;-3.2496,-11.3587,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-4.0612,-10.2006,0;-3.0763,-10.3739,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-2.7297,-8.4041,0;-3.7146,-8.2308,0;-3.8879,-9.2157,0;-2.903,-9.389,0;

Duplicates ChEBI180524;ChEBI194197_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180524.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180524.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180524.sdf

Formula	C₂₁H₃₆O₃
MW	336.51
InChIKey	FZUFCVATWQINBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	12
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	1
XLogP3	0
XLogP	5.64
logP	5.7403
PSA	38.83
MR	102.369
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.66206
PM7_Total_Energy_ev	-3950.86243
PM7_Electronic_Energy_ev	-34137.48026
PM7_Dipole_Debye	3.88378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	0.918
PM7_COSMO_Area_square_ang	386.14
PM7_COSMO_Volue_cubic_ang	496.63
PM7_Electron_Affinity_ev	-0.918
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	10.636
PM7_Global_Hardness_ev	5.318
PM7_Global_Softness_ev	0.188040616773223
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-1.3295
PM7_Electrophilicity_ev	1.8202331703647987
OPENEYE_Name	methyl (8~{Z},11~{Z})-13-[(2~{S},3~{R})-3-pentyloxiran-2-yl]trideca-8,11-dienoate
SMILES	C(=CCC1C(O1)CCCCC)CC=CCCCCCCC(=O)OC
Canonical_SMILES	CCCCC[C@H]1O[C@H]1C/C=CC/C=CCCCCCCC(=O)OC
InChI	1/C21H36O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7,11,14,19-20H,3-4,6,8-10,12-13,15-18H2,1-2H3
InChI_3D	1S/C21H36O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7,11,14,19-20H,3-4,6,8-10,12-13,15-18H2,1-2H3/b7-5-,14-11-/t19-,20+/m1/s1
AuxInfo	1/0/N:8,9,15,19,4,12,2,16,10,20,1,21,18,3,17,14,11,13,7,6,5,22,24,23/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;;s1s2;s3s6;s4;s5;s7;s8;s12;s13;s14;s15s18;s16;s17s20;d5;s6s7;s5s9;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;-3.9153,-12.257,0;;1,0,0;5.6997,1.7067,0;-3.3223,-13.8843,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;-3.742,-11.2721,0;1.9399,.3413,0;4.7598,1.3654,0;-3.0489,-7.3326,0;-3.5687,-10.2872,0;2.8799,.6827,0;3.8198,1.024,0;-3.2221,-8.3175,0;-3.3954,-9.3023,0;-4.8549,-12.5993,0;.5,.8682,0;-3.149,-12.8995,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-2.8299,-13.971,0;-3.8148,-13.7977,0;-3.409,-14.3768,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;-4.2345,-11.1854,0;-3.2496,-11.3587,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-4.0612,-10.2006,0;-3.0763,-10.3739,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-2.7297,-8.4041,0;-3.7146,-8.2308,0;-3.8879,-9.2157,0;-2.903,-9.389,0;
Duplicates	ChEBI180524;ChEBI194197_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180524.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180524.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180524.sdf