CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34500_s0 (11011)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey LAIUZQCFIABNDP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 4

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 4.09

logP 4.3069

PSA 62.36

MR 88.3538

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.557

PM7_Total_Energy_ev -3823.82952

PM7_Electronic_Energy_ev -26915.11193

PM7_Dipole_Debye 1.51954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.392

PM7_LUMO_Energy_ev 0.75

PM7_COSMO_Area_square_ang 404.7

PM7_COSMO_Volue_cubic_ang 432.72

PM7_Electron_Affinity_ev -0.75

PM7_Ionization_Energy_ev 10.392

PM7_Energy_Gap_ev 11.142

PM7_Global_Hardness_ev 5.571

PM7_Global_Softness_ev 0.1795009872554299

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.39275

PM7_Electrophilicity_ev 2.08598465266559

OPENEYE_Name 8-[(2~{R},3~{S})-3-[[(2~{R},3~{R})-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoic acid

SMILES C(=O)(CCCCCCCC1C(O1)CC2C(O2)CCCCC)O

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

InChI 1/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/t14-,15-,16-,17+/m1/s1

AuxInfo 1/1/N:6,11,15,18,17,16,13,14,12,9,10,7,8,4,5,2,3,1,19,22,20,21/E:(19,20)/F:6,11,15,18,17,16,13,14,12,9,10,7,8,4,5,2,3,1,22,19,20,21/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s1;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12;s14;s16s17;d1;s2s4;s3s5;s1;s2;s3;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;s22;/rC:-10.3994,-2.048,0;;-1.8799,.6827,0;1,0,0;-2.8799,.6827,0;5.6997,1.7067,0;-9.4595,-1.7067,0;-.9399,.3413,0;1.9399,.3413,0;-3.8198,.3413,0;4.7598,1.3654,0;-8.5195,-1.3654,0;2.8799,.6827,0;-4.7598,0,0;3.8198,1.024,0;-7.5796,-1.024,0;-5.6997,-.3413,0;-6.6396,-.6827,0;-11.165,-1.4047,0;.5,.8682,0;-2.3799,-.1855,0;-10.5738,-3.0327,0;-.0866,-.4924,0;-1.7932,1.1751,0;1.0866,-.4924,0;-2.9665,1.1751,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-9.6301,-1.2367,0;-9.2888,-2.1767,0;-1.1106,-.1286,0;-.7693,.8113,0;1.7693,.8113,0;2.1106,-.1286,0;-3.6491,-.1286,0;-3.9905,.8113,0;4.5891,1.8353,0;4.9304,.8954,0;-8.6902,-.8954,0;-8.3488,-1.8353,0;2.7092,1.1527,0;3.0505,.2127,0;-4.5891,-.47,0;-4.9304,.47,0;3.6491,1.494,0;3.9905,.5541,0;-7.7502,-.554,0;-7.4089,-1.494,0;-5.529,-.8113,0;-5.8704,.1286,0;-6.8103,-.2127,0;-6.469,-1.1526,0;-11.0437,-3.2034,0;

Duplicates ChEBI34500_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34500_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34500_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34500_s0.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	LAIUZQCFIABNDP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	4
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	4.09
logP	4.3069
PSA	62.36
MR	88.3538
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.557
PM7_Total_Energy_ev	-3823.82952
PM7_Electronic_Energy_ev	-26915.11193
PM7_Dipole_Debye	1.51954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.392
PM7_LUMO_Energy_ev	0.75
PM7_COSMO_Area_square_ang	404.7
PM7_COSMO_Volue_cubic_ang	432.72
PM7_Electron_Affinity_ev	-0.75
PM7_Ionization_Energy_ev	10.392
PM7_Energy_Gap_ev	11.142
PM7_Global_Hardness_ev	5.571
PM7_Global_Softness_ev	0.1795009872554299
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.39275
PM7_Electrophilicity_ev	2.08598465266559
OPENEYE_Name	8-[(2~{R},3~{S})-3-[[(2~{R},3~{R})-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoic acid
SMILES	C(=O)(CCCCCCCC1C(O1)CC2C(O2)CCCCC)O
Canonical_SMILES	CCCCC[C@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCCCCC(=O)O
InChI	1/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/t14-,15-,16-,17+/m1/s1
AuxInfo	1/1/N:6,11,15,18,17,16,13,14,12,9,10,7,8,4,5,2,3,1,19,22,20,21/E:(19,20)/F:6,11,15,18,17,16,13,14,12,9,10,7,8,4,5,2,3,1,22,19,20,21/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s1;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12;s14;s16s17;d1;s2s4;s3s5;s1;s2;s3;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;s22;/rC:-10.3994,-2.048,0;;-1.8799,.6827,0;1,0,0;-2.8799,.6827,0;5.6997,1.7067,0;-9.4595,-1.7067,0;-.9399,.3413,0;1.9399,.3413,0;-3.8198,.3413,0;4.7598,1.3654,0;-8.5195,-1.3654,0;2.8799,.6827,0;-4.7598,0,0;3.8198,1.024,0;-7.5796,-1.024,0;-5.6997,-.3413,0;-6.6396,-.6827,0;-11.165,-1.4047,0;.5,.8682,0;-2.3799,-.1855,0;-10.5738,-3.0327,0;-.0866,-.4924,0;-1.7932,1.1751,0;1.0866,-.4924,0;-2.9665,1.1751,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-9.6301,-1.2367,0;-9.2888,-2.1767,0;-1.1106,-.1286,0;-.7693,.8113,0;1.7693,.8113,0;2.1106,-.1286,0;-3.6491,-.1286,0;-3.9905,.8113,0;4.5891,1.8353,0;4.9304,.8954,0;-8.6902,-.8954,0;-8.3488,-1.8353,0;2.7092,1.1527,0;3.0505,.2127,0;-4.5891,-.47,0;-4.9304,.47,0;3.6491,1.494,0;3.9905,.5541,0;-7.7502,-.554,0;-7.4089,-1.494,0;-5.529,-.8113,0;-5.8704,.1286,0;-6.8103,-.2127,0;-6.469,-1.1526,0;-11.0437,-3.2034,0;
Duplicates	ChEBI34500_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34500_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34500_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34500_s0.sdf