CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190379_s0 (104439)

Formula C₁₉H₃₂O₃

MW 308.46

InChIKey UKZBTRSYQIJJLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 10

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 4.25

logP 4.9601

PSA 38.83

MR 92.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.63373

PM7_Total_Energy_ev -3651.10337

PM7_Electronic_Energy_ev -29623.70462

PM7_Dipole_Debye 3.66185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.969

PM7_COSMO_Area_square_ang 357.57

PM7_COSMO_Volue_cubic_ang 455.09

PM7_Electron_Affinity_ev -0.969

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 10.674

PM7_Global_Hardness_ev 5.337

PM7_Global_Softness_ev 0.18737118231216038

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.33425

PM7_Electrophilicity_ev 1.7874671163575042

OPENEYE_Name methyl (~{E})-11-[(2~{R},3~{R})-3-[(~{E})-pent-2-enyl]oxiran-2-yl]undec-9-enoate

SMILES C(=CCC)CC1C(O1)CC=CCCCCCCCC(=O)OC

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

InChI 1/C19H32O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h4,9,11-12,17-18H,3,5-8,10,13-16H2,1-2H3

InChI_3D 1S/C19H32O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h4,9,11-12,17-18H,3,5-8,10,13-16H2,1-2H3/b11-4+,12-9+/t17-,18-/m1/s1

AuxInfo 1/0/N:8,9,12,3,15,17,13,19,4,18,1,2,16,10,11,14,6,7,5,20,22,21/rA:54cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;;s1s6;s2s7;s3s8;s4;s5;s13;s14;s15;s16;s17s18;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;/rC:-.4766,-2.7084,0;2.8799,.6827,0;-1.4161,-3.0508,0;3.6455,.0393,0;8.6024,3.9673,0;;1,0,0;-1.7627,-5.0205,0;7.2764,5.0816,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.5894,-4.0356,0;4.5854,.3807,0;8.9438,3.0273,0;5.5253,.722,0;9.2851,2.0874,0;6.4653,1.0634,0;8.3452,1.746,0;7.4052,1.4047,0;9.2458,4.7328,0;.5,.8682,0;7.6177,4.1416,0;-.0934,-3.0296,0;2.9671,1.175,0;-1.7993,-2.7295,0;3.5583,-.453,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;6.8064,4.9109,0;7.7464,5.2522,0;7.1057,5.5515,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-1.097,-4.1223,0;-2.0818,-3.949,0;4.4147,.8506,0;4.7561,-.0893,0;9.4137,3.198,0;8.4738,2.8566,0;5.3547,1.192,0;5.696,.252,0;9.4558,1.6174,0;9.7551,2.258,0;6.2946,1.5333,0;6.6359,.5934,0;8.5158,1.2761,0;8.1745,2.216,0;7.2345,1.8747,0;7.5759,.9347,0;

Duplicates ChEBI190379_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190379_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190379_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190379_s0.sdf

Formula	C₁₉H₃₂O₃
MW	308.46
InChIKey	UKZBTRSYQIJJLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	10
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	4.25
logP	4.9601
PSA	38.83
MR	92.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.63373
PM7_Total_Energy_ev	-3651.10337
PM7_Electronic_Energy_ev	-29623.70462
PM7_Dipole_Debye	3.66185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.969
PM7_COSMO_Area_square_ang	357.57
PM7_COSMO_Volue_cubic_ang	455.09
PM7_Electron_Affinity_ev	-0.969
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	10.674
PM7_Global_Hardness_ev	5.337
PM7_Global_Softness_ev	0.18737118231216038
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.33425
PM7_Electrophilicity_ev	1.7874671163575042
OPENEYE_Name	methyl (~{E})-11-[(2~{R},3~{R})-3-[(~{E})-pent-2-enyl]oxiran-2-yl]undec-9-enoate
SMILES	C(=CCC)CC1C(O1)CC=CCCCCCCCC(=O)OC
Canonical_SMILES	CC/C=C/C[C@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)OC
InChI	1/C19H32O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h4,9,11-12,17-18H,3,5-8,10,13-16H2,1-2H3
InChI_3D	1S/C19H32O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h4,9,11-12,17-18H,3,5-8,10,13-16H2,1-2H3/b11-4+,12-9+/t17-,18-/m1/s1
AuxInfo	1/0/N:8,9,12,3,15,17,13,19,4,18,1,2,16,10,11,14,6,7,5,20,22,21/rA:54cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;;s1s6;s2s7;s3s8;s4;s5;s13;s14;s15;s16;s17s18;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;/rC:-.4766,-2.7084,0;2.8799,.6827,0;-1.4161,-3.0508,0;3.6455,.0393,0;8.6024,3.9673,0;;1,0,0;-1.7627,-5.0205,0;7.2764,5.0816,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.5894,-4.0356,0;4.5854,.3807,0;8.9438,3.0273,0;5.5253,.722,0;9.2851,2.0874,0;6.4653,1.0634,0;8.3452,1.746,0;7.4052,1.4047,0;9.2458,4.7328,0;.5,.8682,0;7.6177,4.1416,0;-.0934,-3.0296,0;2.9671,1.175,0;-1.7993,-2.7295,0;3.5583,-.453,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;6.8064,4.9109,0;7.7464,5.2522,0;7.1057,5.5515,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-1.097,-4.1223,0;-2.0818,-3.949,0;4.4147,.8506,0;4.7561,-.0893,0;9.4137,3.198,0;8.4738,2.8566,0;5.3547,1.192,0;5.696,.252,0;9.4558,1.6174,0;9.7551,2.258,0;6.2946,1.5333,0;6.6359,.5934,0;8.5158,1.2761,0;8.1745,2.216,0;7.2345,1.8747,0;7.5759,.9347,0;
Duplicates	ChEBI190379_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190379_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190379_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190379_s0.sdf