CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34494_s0 (11003)

Formula C₁₈H₃₂O₃

MW 296.45

InChIKey FBUKMFOXMZRGRB-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.0957

PSA 49.83

MR 88.9088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.43746

PM7_Total_Energy_ev -3529.22483

PM7_Electronic_Energy_ev -27874.56899

PM7_Dipole_Debye 3.14839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 353.33

PM7_COSMO_Volue_cubic_ang 433.34

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 10.461

PM7_Global_Hardness_ev 5.2305

PM7_Global_Softness_ev 0.1911863110601281

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.307625

PM7_Electrophilicity_ev 1.9301732386961095

OPENEYE_Name 8-[(2~{S},3~{S})-3-[(~{Z})-oct-2-enyl]oxiran-2-yl]octanoic acid

SMILES C(=CCCCCC)CC1C(O1)CCCCCCCC(=O)O

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

InChI 1/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17-/m0/s1

AuxInfo 1/1/N:6,11,15,12,8,18,2,17,16,1,14,13,7,10,9,4,5,3,19,21,20/E:(19,20)/F:6,11,15,12,8,18,2,17,16,1,14,13,7,10,9,4,5,3,21,19,20/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;d3;s4s5;s3;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;s18;s21;/rC:-.4766,-2.7084,0;.2897,-3.3509,0;8.5195,2.7307,0;;1,0,0;-.5767,-8.2753,0;-.3033,-1.7235,0;.1164,-4.3358,0;7.5796,2.3894,0;1.9399,.3413,0;-.4034,-7.2904,0;-.0569,-5.3206,0;6.6396,2.048,0;2.8799,.6827,0;-.2302,-6.3055,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;9.2851,2.0874,0;.5,.8682,0;8.6939,3.7154,0;-.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;.1892,-1.8102,0;-.7957,-1.6369,0;-.376,-4.2491,0;.6089,-4.4224,0;7.7502,1.9194,0;7.4089,2.8593,0;1.7693,.8113,0;2.1106,-.1286,0;.089,-7.377,0;-.8959,-7.2037,0;-.5493,-5.234,0;.4356,-5.4073,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;.2623,-6.3922,0;-.7226,-6.2189,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;9.1638,3.8861,0;

Duplicates ChEBI34494_s0;ChEBI86022;ChEBI189454;ChEBI190311_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34494_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34494_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34494_s0.sdf

Formula	C₁₈H₃₂O₃
MW	296.45
InChIKey	FBUKMFOXMZRGRB-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.0957
PSA	49.83
MR	88.9088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.43746
PM7_Total_Energy_ev	-3529.22483
PM7_Electronic_Energy_ev	-27874.56899
PM7_Dipole_Debye	3.14839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	353.33
PM7_COSMO_Volue_cubic_ang	433.34
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	10.461
PM7_Global_Hardness_ev	5.2305
PM7_Global_Softness_ev	0.1911863110601281
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.307625
PM7_Electrophilicity_ev	1.9301732386961095
OPENEYE_Name	8-[(2~{S},3~{S})-3-[(~{Z})-oct-2-enyl]oxiran-2-yl]octanoic acid
SMILES	C(=CCCCCC)CC1C(O1)CCCCCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC[C@@H]1O[C@H]1CCCCCCCC(=O)O
InChI	1/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17-/m0/s1
AuxInfo	1/1/N:6,11,15,12,8,18,2,17,16,1,14,13,7,10,9,4,5,3,19,21,20/E:(19,20)/F:6,11,15,12,8,18,2,17,16,1,14,13,7,10,9,4,5,3,21,19,20/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;d3;s4s5;s3;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;s18;s21;/rC:-.4766,-2.7084,0;.2897,-3.3509,0;8.5195,2.7307,0;;1,0,0;-.5767,-8.2753,0;-.3033,-1.7235,0;.1164,-4.3358,0;7.5796,2.3894,0;1.9399,.3413,0;-.4034,-7.2904,0;-.0569,-5.3206,0;6.6396,2.048,0;2.8799,.6827,0;-.2302,-6.3055,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;9.2851,2.0874,0;.5,.8682,0;8.6939,3.7154,0;-.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;.1892,-1.8102,0;-.7957,-1.6369,0;-.376,-4.2491,0;.6089,-4.4224,0;7.7502,1.9194,0;7.4089,2.8593,0;1.7693,.8113,0;2.1106,-.1286,0;.089,-7.377,0;-.8959,-7.2037,0;-.5493,-5.234,0;.4356,-5.4073,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;.2623,-6.3922,0;-.7226,-6.2189,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;9.1638,3.8861,0;
Duplicates	ChEBI34494_s0;ChEBI86022;ChEBI189454;ChEBI190311_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34494_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34494_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34494_s0.sdf