CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187397 (101822)

Formula C₂₂H₃₆O₃

MW 348.52

InChIKey UHYQLOYIYUQZJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 14

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 6.98

logP 5.5776

PSA 38.83

MR 105.812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.24712

PM7_Total_Energy_ev -4073.19535

PM7_Electronic_Energy_ev -28913.2703

PM7_Dipole_Debye 1.19604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 479.36

PM7_COSMO_Volue_cubic_ang 489.99

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 9.724

PM7_Global_Hardness_ev 4.862

PM7_Global_Softness_ev 0.20567667626491157

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.2155

PM7_Electrophilicity_ev 2.3202900041135335

OPENEYE_Name ethyl 4-[(2~{R},3~{R})-3-[(~{E})-tetradec-3-en-1-ynyl]oxiran-2-yl]butanoate

SMILES C(#CC1C(O1)CCCC(=O)OCC)C=CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=C/C#C[C@H]1O[C@@H]1CCCC(=O)OCC

InChI 1/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-21(25-20)18-16-19-22(23)24-4-2/h13-14,20-21H,3-12,16,18-19H2,1-2H3

InChI_3D 1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-21(25-20)18-16-19-22(23)24-4-2/h13-14,20-21H,3-12,16,18-19H2,1-2H3/b14-13+/t20-,21-/m1/s1

AuxInfo 1/0/N:8,9,13,22,16,18,20,21,19,17,14,10,4,3,1,15,2,12,11,6,7,5,23,25,24/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;s2;s6;;;s4;s5;s7;s8;s10;s11s12;s13;s14;s16;s17;s18;s19s20;s9;d5;s6s7;s5s22;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;s22;s22;/rC:-.3466,-1.9697,0;-.1733,-.9849,0;-.5199,-2.9546,0;.2464,-3.5971,0;4.7598,1.3654,0;;1,0,0;-1.4865,-13.4458,0;7.4052,1.4047,0;.0731,-4.582,0;3.8198,1.024,0;1.9399,.3413,0;-1.3132,-12.461,0;-.1002,-5.5669,0;2.8799,.6827,0;-1.1399,-11.4761,0;-.2735,-6.5517,0;-.9666,-10.4912,0;-.4468,-7.5366,0;-.7934,-9.5063,0;-.6201,-8.5215,0;6.4653,1.0634,0;4.9341,2.35,0;.5,.8682,0;5.5253,.722,0;-.9897,-3.1258,0;.7162,-3.4259,0;-.47,.1707,0;1.0866,-.4924,0;-.9941,-13.5325,0;-1.979,-13.3592,0;-1.5732,-13.9383,0;7.2345,1.8747,0;7.5759,.9347,0;7.8752,1.5754,0;.5655,-4.6686,0;-.4193,-4.4953,0;3.6491,1.494,0;3.9905,.5541,0;2.1106,-.1286,0;1.7693,.8113,0;-1.8057,-12.3743,0;-.8208,-12.5476,0;.3923,-5.6535,0;-.5926,-5.4802,0;2.7092,1.1527,0;3.0505,.2127,0;-1.6324,-11.3894,0;-.6475,-11.5627,0;.219,-6.6384,0;-.7659,-6.4651,0;-1.4591,-10.4046,0;-.4742,-10.5779,0;.0457,-7.6232,0;-.9392,-7.45,0;-1.2858,-9.4197,0;-.3009,-9.593,0;-.1276,-8.6081,0;-1.1125,-8.4348,0;6.2946,1.5333,0;6.6359,.5934,0;

Duplicates ChEBI187397

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187397.sdf

Formula	C₂₂H₃₆O₃
MW	348.52
InChIKey	UHYQLOYIYUQZJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	14
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	6.98
logP	5.5776
PSA	38.83
MR	105.812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.24712
PM7_Total_Energy_ev	-4073.19535
PM7_Electronic_Energy_ev	-28913.2703
PM7_Dipole_Debye	1.19604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	479.36
PM7_COSMO_Volue_cubic_ang	489.99
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	9.724
PM7_Global_Hardness_ev	4.862
PM7_Global_Softness_ev	0.20567667626491157
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.2155
PM7_Electrophilicity_ev	2.3202900041135335
OPENEYE_Name	ethyl 4-[(2~{R},3~{R})-3-[(~{E})-tetradec-3-en-1-ynyl]oxiran-2-yl]butanoate
SMILES	C(#CC1C(O1)CCCC(=O)OCC)C=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=C/C#C[C@H]1O[C@@H]1CCCC(=O)OCC
InChI	1/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-21(25-20)18-16-19-22(23)24-4-2/h13-14,20-21H,3-12,16,18-19H2,1-2H3
InChI_3D	1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-21(25-20)18-16-19-22(23)24-4-2/h13-14,20-21H,3-12,16,18-19H2,1-2H3/b14-13+/t20-,21-/m1/s1
AuxInfo	1/0/N:8,9,13,22,16,18,20,21,19,17,14,10,4,3,1,15,2,12,11,6,7,5,23,25,24/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;s2;s6;;;s4;s5;s7;s8;s10;s11s12;s13;s14;s16;s17;s18;s19s20;s9;d5;s6s7;s5s22;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;s22;s22;/rC:-.3466,-1.9697,0;-.1733,-.9849,0;-.5199,-2.9546,0;.2464,-3.5971,0;4.7598,1.3654,0;;1,0,0;-1.4865,-13.4458,0;7.4052,1.4047,0;.0731,-4.582,0;3.8198,1.024,0;1.9399,.3413,0;-1.3132,-12.461,0;-.1002,-5.5669,0;2.8799,.6827,0;-1.1399,-11.4761,0;-.2735,-6.5517,0;-.9666,-10.4912,0;-.4468,-7.5366,0;-.7934,-9.5063,0;-.6201,-8.5215,0;6.4653,1.0634,0;4.9341,2.35,0;.5,.8682,0;5.5253,.722,0;-.9897,-3.1258,0;.7162,-3.4259,0;-.47,.1707,0;1.0866,-.4924,0;-.9941,-13.5325,0;-1.979,-13.3592,0;-1.5732,-13.9383,0;7.2345,1.8747,0;7.5759,.9347,0;7.8752,1.5754,0;.5655,-4.6686,0;-.4193,-4.4953,0;3.6491,1.494,0;3.9905,.5541,0;2.1106,-.1286,0;1.7693,.8113,0;-1.8057,-12.3743,0;-.8208,-12.5476,0;.3923,-5.6535,0;-.5926,-5.4802,0;2.7092,1.1527,0;3.0505,.2127,0;-1.6324,-11.3894,0;-.6475,-11.5627,0;.219,-6.6384,0;-.7659,-6.4651,0;-1.4591,-10.4046,0;-.4742,-10.5779,0;.0457,-7.6232,0;-.9392,-7.45,0;-1.2858,-9.4197,0;-.3009,-9.593,0;-.1276,-8.6081,0;-1.1125,-8.4348,0;6.2946,1.5333,0;6.6359,.5934,0;
Duplicates	ChEBI187397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187397.sdf