CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189348 (103590)

Formula C₁₉H₃₄O₄

MW 326.48

InChIKey CNQBJCXXCMJDMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.1549

PSA 59.06

MR 94.3908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.81527

PM7_Total_Energy_ev -3974.00895

PM7_Electronic_Energy_ev -31716.09519

PM7_Dipole_Debye 2.63659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.919

PM7_LUMO_Energy_ev 0.847

PM7_COSMO_Area_square_ang 387.28

PM7_COSMO_Volue_cubic_ang 471.21

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev 9.919

PM7_Energy_Gap_ev 10.766

PM7_Global_Hardness_ev 5.383

PM7_Global_Softness_ev 0.18577001671930152

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.34575

PM7_Electrophilicity_ev 1.9111365409622887

OPENEYE_Name methyl (8~{R})-8-hydroxy-8-[(2~{S},3~{S})-3-[(~{E})-oct-2-enyl]oxiran-2-yl]octanoate

SMILES C(=CCCCCC)CC1C(O1)C(CCCCCCC(=O)OC)O

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

InChI 1/C19H34O4/c1-3-4-5-6-7-11-14-17-19(23-17)16(20)13-10-8-9-12-15-18(21)22-2/h7,11,16-17,19-20H,3-6,8-10,12-15H2,1-2H3

InChI_3D 1S/C19H34O4/c1-3-4-5-6-7-11-14-17-19(23-17)16(20)13-10-8-9-12-15-18(21)22-2/h7,11,16-17,19-20H,3-6,8-10,12-15H2,1-2H3/b11-7+/t16-,17+,19+/m1/s1

AuxInfo 1/0/N:6,7,11,14,12,9,2,16,15,17,1,13,18,8,10,19,4,3,5,22,20,23,21/rA:57cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;;s1s4;s2;s3;s6;s9;s10;s11s12;s13;s15;s16;s17;s5s18;d3;s4s5;s19;s3s7;s1;s2;s4;s5;s6;s6;s6;s7;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;s22;/rC:-.4766,-2.7084,0;.2897,-3.3509,0;3.3944,5.1251,0;;1,0,0;-.5767,-8.2753,0;3.6964,6.8306,0;-.3033,-1.7235,0;.1164,-4.3358,0;3.7357,4.1852,0;-.4034,-7.2904,0;-.0569,-5.3206,0;4.0771,3.2452,0;-.2302,-6.3055,0;4.4184,2.3053,0;4.7598,1.3654,0;3.8198,1.024,0;2.8799,.6827,0;1.9399,.3413,0;2.4097,5.2995,0;.5,.8682,0;2.2813,-.5986,0;4.0377,5.8907,0;-.9463,-2.8796,0;.7595,-3.1797,0;-.47,.1707,0;1.0866,-.4924,0;-1.0692,-8.1886,0;-.0843,-8.3619,0;-.6634,-8.7677,0;4.1664,7.0013,0;3.2264,6.66,0;3.5257,7.3006,0;.1892,-1.8102,0;-.7957,-1.6369,0;-.376,-4.2491,0;.6089,-4.4224,0;3.2658,4.0145,0;4.2057,4.3559,0;.089,-7.377,0;-.8959,-7.2037,0;-.5493,-5.234,0;.4356,-5.4073,0;3.6071,3.0746,0;4.547,3.4159,0;.2623,-6.3922,0;-.7226,-6.2189,0;3.9484,2.1346,0;4.8884,2.476,0;5.2297,1.536,0;4.9304,.8954,0;3.6491,1.494,0;3.9905,.5541,0;2.7092,1.1527,0;3.0505,.2127,0;1.7693,.8113,0;1.9596,-.9814,0;

Duplicates ChEBI189348

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189348.sdf

Formula	C₁₉H₃₄O₄
MW	326.48
InChIKey	CNQBJCXXCMJDMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.1549
PSA	59.06
MR	94.3908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.81527
PM7_Total_Energy_ev	-3974.00895
PM7_Electronic_Energy_ev	-31716.09519
PM7_Dipole_Debye	2.63659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.919
PM7_LUMO_Energy_ev	0.847
PM7_COSMO_Area_square_ang	387.28
PM7_COSMO_Volue_cubic_ang	471.21
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	9.919
PM7_Energy_Gap_ev	10.766
PM7_Global_Hardness_ev	5.383
PM7_Global_Softness_ev	0.18577001671930152
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.34575
PM7_Electrophilicity_ev	1.9111365409622887
OPENEYE_Name	methyl (8~{R})-8-hydroxy-8-[(2~{S},3~{S})-3-[(~{E})-oct-2-enyl]oxiran-2-yl]octanoate
SMILES	C(=CCCCCC)CC1C(O1)C(CCCCCCC(=O)OC)O
Canonical_SMILES	CCCCC/C=C/C[C@@H]1O[C@H]1[C@@H](CCCCCCC(=O)OC)O
InChI	1/C19H34O4/c1-3-4-5-6-7-11-14-17-19(23-17)16(20)13-10-8-9-12-15-18(21)22-2/h7,11,16-17,19-20H,3-6,8-10,12-15H2,1-2H3
InChI_3D	1S/C19H34O4/c1-3-4-5-6-7-11-14-17-19(23-17)16(20)13-10-8-9-12-15-18(21)22-2/h7,11,16-17,19-20H,3-6,8-10,12-15H2,1-2H3/b11-7+/t16-,17+,19+/m1/s1
AuxInfo	1/0/N:6,7,11,14,12,9,2,16,15,17,1,13,18,8,10,19,4,3,5,22,20,23,21/rA:57cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;;s1s4;s2;s3;s6;s9;s10;s11s12;s13;s15;s16;s17;s5s18;d3;s4s5;s19;s3s7;s1;s2;s4;s5;s6;s6;s6;s7;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;s22;/rC:-.4766,-2.7084,0;.2897,-3.3509,0;3.3944,5.1251,0;;1,0,0;-.5767,-8.2753,0;3.6964,6.8306,0;-.3033,-1.7235,0;.1164,-4.3358,0;3.7357,4.1852,0;-.4034,-7.2904,0;-.0569,-5.3206,0;4.0771,3.2452,0;-.2302,-6.3055,0;4.4184,2.3053,0;4.7598,1.3654,0;3.8198,1.024,0;2.8799,.6827,0;1.9399,.3413,0;2.4097,5.2995,0;.5,.8682,0;2.2813,-.5986,0;4.0377,5.8907,0;-.9463,-2.8796,0;.7595,-3.1797,0;-.47,.1707,0;1.0866,-.4924,0;-1.0692,-8.1886,0;-.0843,-8.3619,0;-.6634,-8.7677,0;4.1664,7.0013,0;3.2264,6.66,0;3.5257,7.3006,0;.1892,-1.8102,0;-.7957,-1.6369,0;-.376,-4.2491,0;.6089,-4.4224,0;3.2658,4.0145,0;4.2057,4.3559,0;.089,-7.377,0;-.8959,-7.2037,0;-.5493,-5.234,0;.4356,-5.4073,0;3.6071,3.0746,0;4.547,3.4159,0;.2623,-6.3922,0;-.7226,-6.2189,0;3.9484,2.1346,0;4.8884,2.476,0;5.2297,1.536,0;4.9304,.8954,0;3.6491,1.494,0;3.9905,.5541,0;2.7092,1.1527,0;3.0505,.2127,0;1.7693,.8113,0;1.9596,-.9814,0;
Duplicates	ChEBI189348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189348.sdf