CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194407_s0 (107651)

Formula C₁₈H₂₉O₄

MW 309.42

InChIKey HRNKZRSAMQOHNK-APEPAYSFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.8425

PSA 70.06

MR 89.5966

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.62213

PM7_Total_Energy_ev -3784.56243

PM7_Electronic_Energy_ev -28153.73138

PM7_Dipole_Debye 33.7209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.398

PM7_LUMO_Energy_ev 2.579

PM7_COSMO_Area_square_ang 362.34

PM7_COSMO_Volue_cubic_ang 433.83

PM7_Electron_Affinity_ev -2.579

PM7_Ionization_Energy_ev 4.398

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -0.9095

PM7_Electronigativity_ev 0.9095

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 0.11855958864841623

OPENEYE_Name (~{E},10~{R})-10-hydroxy-11-[(2~{S},3~{S})-3-[(~{Z})-pent-2-enyl]oxiran-2-yl]undec-8-enoate

SMILES C(=CCC)CC1C(O1)CC(C=CCCCCCCC(=O)[O-])O

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

InChI 1/C18H30O4/c1-2-3-8-12-16-17(22-16)14-15(19)11-9-6-4-5-7-10-13-18(20)21/h3,8-9,11,15-17,19H,2,4-7,10,12-14H2,1H3,(H,20,21)/p-1/fC18H29O4/q-1

InChI_3D 1S/C18H30O4/c1-2-3-8-12-16-17(22-16)14-15(19)11-9-6-4-5-7-10-13-18(20)21/h3,8-9,11,15-17,19H,2,4-7,10,12-14H2,1H3,(H,20,21)/b8-3-,11-9+/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:8,10,2,14,16,11,17,1,3,15,4,9,12,13,18,6,7,5,22,19,20,21/E:(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;;s1s6;s2s8;s3;s5;s7;s11;s12;s14;s15s16;s4s13;s5;d5;s6s7;s18;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:-.4766,-2.7084,0;-1.4161,-3.0508,0;3.9942,2.0087,0;3.8198,1.024,0;10.5738,4.3981,0;;1,0,0;-1.7627,-5.0205,0;-.3033,-1.7235,0;-1.5894,-4.0356,0;4.9341,2.35,0;9.6338,4.0567,0;1.9399,.3413,0;5.8741,2.6914,0;8.6939,3.7154,0;6.814,3.0327,0;7.7539,3.3741,0;2.8799,.6827,0;11.3393,3.7547,0;10.7481,5.3828,0;.5,.8682,0;3.2212,-.2573,0;-.0934,-3.0296,0;-1.7993,-2.7295,0;3.6114,2.3304,0;4.2026,.7023,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;-.7957,-1.6369,0;.1892,-1.8102,0;-1.097,-4.1223,0;-2.0818,-3.949,0;5.1048,1.8801,0;4.7635,2.82,0;9.4631,4.5267,0;9.8045,3.5868,0;1.7693,.8113,0;2.1106,-.1286,0;6.0447,2.2214,0;5.7034,3.1614,0;8.5232,4.1854,0;8.8645,3.2454,0;6.9847,2.5628,0;6.6433,3.5027,0;7.5833,3.844,0;7.9246,2.9041,0;2.7092,1.1527,0;3.7136,-.3444,0;

Duplicates ChEBI194407_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194407_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194407_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194407_s0.sdf

Formula	C₁₈H₂₉O₄
MW	309.42
InChIKey	HRNKZRSAMQOHNK-APEPAYSFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.8425
PSA	70.06
MR	89.5966
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.62213
PM7_Total_Energy_ev	-3784.56243
PM7_Electronic_Energy_ev	-28153.73138
PM7_Dipole_Debye	33.7209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.398
PM7_LUMO_Energy_ev	2.579
PM7_COSMO_Area_square_ang	362.34
PM7_COSMO_Volue_cubic_ang	433.83
PM7_Electron_Affinity_ev	-2.579
PM7_Ionization_Energy_ev	4.398
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-0.9095
PM7_Electronigativity_ev	0.9095
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	0.11855958864841623
OPENEYE_Name	(~{E},10~{R})-10-hydroxy-11-[(2~{S},3~{S})-3-[(~{Z})-pent-2-enyl]oxiran-2-yl]undec-8-enoate
SMILES	C(=CCC)CC1C(O1)CC(C=CCCCCCCC(=O)[O-])O
Canonical_SMILES	CC/C=CC[C@@H]1O[C@H]1C[C@H](/C=C/CCCCCCC(=O)O)O
InChI	1/C18H30O4/c1-2-3-8-12-16-17(22-16)14-15(19)11-9-6-4-5-7-10-13-18(20)21/h3,8-9,11,15-17,19H,2,4-7,10,12-14H2,1H3,(H,20,21)/p-1/fC18H29O4/q-1
InChI_3D	1S/C18H30O4/c1-2-3-8-12-16-17(22-16)14-15(19)11-9-6-4-5-7-10-13-18(20)21/h3,8-9,11,15-17,19H,2,4-7,10,12-14H2,1H3,(H,20,21)/b8-3-,11-9+/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:8,10,2,14,16,11,17,1,3,15,4,9,12,13,18,6,7,5,22,19,20,21/E:(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;;s1s6;s2s8;s3;s5;s7;s11;s12;s14;s15s16;s4s13;s5;d5;s6s7;s18;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:-.4766,-2.7084,0;-1.4161,-3.0508,0;3.9942,2.0087,0;3.8198,1.024,0;10.5738,4.3981,0;;1,0,0;-1.7627,-5.0205,0;-.3033,-1.7235,0;-1.5894,-4.0356,0;4.9341,2.35,0;9.6338,4.0567,0;1.9399,.3413,0;5.8741,2.6914,0;8.6939,3.7154,0;6.814,3.0327,0;7.7539,3.3741,0;2.8799,.6827,0;11.3393,3.7547,0;10.7481,5.3828,0;.5,.8682,0;3.2212,-.2573,0;-.0934,-3.0296,0;-1.7993,-2.7295,0;3.6114,2.3304,0;4.2026,.7023,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;-.7957,-1.6369,0;.1892,-1.8102,0;-1.097,-4.1223,0;-2.0818,-3.949,0;5.1048,1.8801,0;4.7635,2.82,0;9.4631,4.5267,0;9.8045,3.5868,0;1.7693,.8113,0;2.1106,-.1286,0;6.0447,2.2214,0;5.7034,3.1614,0;8.5232,4.1854,0;8.8645,3.2454,0;6.9847,2.5628,0;6.6433,3.5027,0;7.5833,3.844,0;7.9246,2.9041,0;2.7092,1.1527,0;3.7136,-.3444,0;
Duplicates	ChEBI194407_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194407_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194407_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194407_s0.sdf