CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194375 (107624)

Formula C₁₈H₃₁O₄

MW 311.44

InChIKey YDQAQEBATLAAEP-JVINCDQDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

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 4.33

logP 4.0665

PSA 70.06

MR 90.0706

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.25474

PM7_Total_Energy_ev -3812.33645

PM7_Electronic_Energy_ev -29452.99358

PM7_Dipole_Debye 21.39263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.525

PM7_LUMO_Energy_ev 2.563

PM7_COSMO_Area_square_ang 365.65

PM7_COSMO_Volue_cubic_ang 445.22

PM7_Electron_Affinity_ev -2.563

PM7_Ionization_Energy_ev 4.525

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -0.981

PM7_Electronigativity_ev 0.981

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 0.13577327878103837

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

SMILES C(=CC(CC1C(O1)CCCCC)O)CCCCCCC(=O)[O-]

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

InChI 1/C18H32O4/c1-2-3-8-12-16-17(22-16)14-15(19)11-9-6-4-5-7-10-13-18(20)21/h9,11,15-17,19H,2-8,10,12-14H2,1H3,(H,20,21)/p-1/fC18H31O4/q-1

InChI_3D 1S/C18H32O4/c1-2-3-8-12-16-17(22-16)14-15(19)11-9-6-4-5-7-10-13-18(20)21/h9,11,15-17,19H,2-8,10,12-14H2,1H3,(H,20,21)/b11-9+/t15-,16+,17-/m0/s1

AuxInfo 1/1/N:6,11,15,12,16,7,17,14,1,13,2,9,8,10,18,4,5,3,22,19,20,21/E:(20,21)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s5;s6;s7;s8;s9;s11s14;s12;s13s16;s2s10;s3;d3;s4s5;s18;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:3.9942,2.0087,0;3.8198,1.024,0;10.5738,4.3981,0;;1,0,0;-.9964,-5.663,0;4.9341,2.35,0;9.6338,4.0567,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;5.8741,2.6914,0;8.6939,3.7154,0;-.4766,-2.7084,0;-.6498,-3.6933,0;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;3.6114,2.3304,0;4.2026,.7023,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;5.1048,1.8801,0;4.7635,2.82,0;9.4631,4.5267,0;9.8045,3.5868,0;.1892,-1.8102,0;-.7957,-1.6369,0;1.7693,.8113,0;2.1106,-.1286,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;6.0447,2.2214,0;5.7034,3.1614,0;8.5232,4.1854,0;8.8645,3.2454,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;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 ChEBI194375

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194375.sdf

Formula	C₁₈H₃₁O₄
MW	311.44
InChIKey	YDQAQEBATLAAEP-JVINCDQDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
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	4.33
logP	4.0665
PSA	70.06
MR	90.0706
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.25474
PM7_Total_Energy_ev	-3812.33645
PM7_Electronic_Energy_ev	-29452.99358
PM7_Dipole_Debye	21.39263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.525
PM7_LUMO_Energy_ev	2.563
PM7_COSMO_Area_square_ang	365.65
PM7_COSMO_Volue_cubic_ang	445.22
PM7_Electron_Affinity_ev	-2.563
PM7_Ionization_Energy_ev	4.525
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-0.981
PM7_Electronigativity_ev	0.981
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	0.13577327878103837
OPENEYE_Name	(~{E},10~{R})-10-hydroxy-11-[(2~{S},3~{R})-3-pentyloxiran-2-yl]undec-8-enoate
SMILES	C(=CC(CC1C(O1)CCCCC)O)CCCCCCC(=O)[O-]
Canonical_SMILES	CCCCC[C@H]1O[C@H]1C[C@H](/C=C/CCCCCCC(=O)O)O
InChI	1/C18H32O4/c1-2-3-8-12-16-17(22-16)14-15(19)11-9-6-4-5-7-10-13-18(20)21/h9,11,15-17,19H,2-8,10,12-14H2,1H3,(H,20,21)/p-1/fC18H31O4/q-1
InChI_3D	1S/C18H32O4/c1-2-3-8-12-16-17(22-16)14-15(19)11-9-6-4-5-7-10-13-18(20)21/h9,11,15-17,19H,2-8,10,12-14H2,1H3,(H,20,21)/b11-9+/t15-,16+,17-/m0/s1
AuxInfo	1/1/N:6,11,15,12,16,7,17,14,1,13,2,9,8,10,18,4,5,3,22,19,20,21/E:(20,21)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s5;s6;s7;s8;s9;s11s14;s12;s13s16;s2s10;s3;d3;s4s5;s18;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:3.9942,2.0087,0;3.8198,1.024,0;10.5738,4.3981,0;;1,0,0;-.9964,-5.663,0;4.9341,2.35,0;9.6338,4.0567,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;5.8741,2.6914,0;8.6939,3.7154,0;-.4766,-2.7084,0;-.6498,-3.6933,0;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;3.6114,2.3304,0;4.2026,.7023,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;5.1048,1.8801,0;4.7635,2.82,0;9.4631,4.5267,0;9.8045,3.5868,0;.1892,-1.8102,0;-.7957,-1.6369,0;1.7693,.8113,0;2.1106,-.1286,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;6.0447,2.2214,0;5.7034,3.1614,0;8.5232,4.1854,0;8.8645,3.2454,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;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	ChEBI194375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194375.sdf