CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34004 (10597)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey PVMIAUUBHIBDJY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 11

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 1

XLogP3 0

XLogP 5.63

logP 5.3197

PSA 49.83

MR 89.3828

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.25166

PM7_Total_Energy_ev -3556.97247

PM7_Electronic_Energy_ev -24986.88524

PM7_Dipole_Debye 2.18278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.297

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 405.26

PM7_COSMO_Volue_cubic_ang 425.06

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 10.297

PM7_Energy_Gap_ev 11.086

PM7_Global_Hardness_ev 5.543

PM7_Global_Softness_ev 0.1804077214504781

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.38575

PM7_Electrophilicity_ev 2.0386537975825365

OPENEYE_Name 5-[(2~{R},3~{S})-3-undecyloxiran-2-yl]pentanoic acid

SMILES C(=O)(CCCCC1C(O1)CCCCCCCCCCC)O

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

InChI 1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1

AuxInfo 1/1/N:4,8,12,14,16,18,17,15,13,11,10,9,7,6,5,3,2,1,19,21,20/E:(19,20)/F:4,8,12,14,16,18,17,15,13,11,10,9,7,6,5,3,2,1,21,19,20/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2;s3;s4;s5;s6s9;s7;s8;s11;s12;s13;s14;s15;s16s17;d1;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;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:-4.6997,1.7067,0;;1,0,0;11.3393,3.7547,0;-3.7598,1.3654,0;-.9399,.3413,0;1.9399,.3413,0;10.3994,3.4134,0;-2.8198,1.024,0;-1.8799,.6827,0;2.8799,.6827,0;9.4595,3.0721,0;3.8198,1.024,0;8.5195,2.7307,0;4.7598,1.3654,0;7.5796,2.3894,0;5.6997,1.7067,0;6.6396,2.048,0;-4.8741,2.6914,0;.5,.8682,0;-5.4653,1.0634,0;-.0866,-.4924,0;1.0866,-.4924,0;11.1687,4.2247,0;11.8093,3.9254,0;11.51,3.2848,0;-3.5891,1.8353,0;-3.9304,.8954,0;-1.1106,-.1286,0;-.7693,.8113,0;1.7693,.8113,0;2.1106,-.1286,0;10.5701,2.9434,0;10.2287,3.8834,0;-2.6491,1.494,0;-2.9905,.5541,0;-2.0505,.2127,0;-1.7092,1.1527,0;2.7092,1.1527,0;3.0505,.2127,0;9.6301,2.6021,0;9.2888,3.542,0;3.6491,1.494,0;3.9905,.5541,0;8.6902,2.2607,0;8.3489,3.2007,0;4.5891,1.8353,0;4.9304,.8954,0;7.7502,1.9194,0;7.4089,2.8593,0;5.529,2.1767,0;5.8704,1.2367,0;6.8103,1.5781,0;6.469,2.518,0;-5.9352,1.234,0;

Duplicates ChEBI34004

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34004.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	PVMIAUUBHIBDJY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	11
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	1
XLogP3	0
XLogP	5.63
logP	5.3197
PSA	49.83
MR	89.3828
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.25166
PM7_Total_Energy_ev	-3556.97247
PM7_Electronic_Energy_ev	-24986.88524
PM7_Dipole_Debye	2.18278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.297
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	405.26
PM7_COSMO_Volue_cubic_ang	425.06
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	10.297
PM7_Energy_Gap_ev	11.086
PM7_Global_Hardness_ev	5.543
PM7_Global_Softness_ev	0.1804077214504781
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.38575
PM7_Electrophilicity_ev	2.0386537975825365
OPENEYE_Name	5-[(2~{R},3~{S})-3-undecyloxiran-2-yl]pentanoic acid
SMILES	C(=O)(CCCCC1C(O1)CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)O
InChI	1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
AuxInfo	1/1/N:4,8,12,14,16,18,17,15,13,11,10,9,7,6,5,3,2,1,19,21,20/E:(19,20)/F:4,8,12,14,16,18,17,15,13,11,10,9,7,6,5,3,2,1,21,19,20/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2;s3;s4;s5;s6s9;s7;s8;s11;s12;s13;s14;s15;s16s17;d1;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;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:-4.6997,1.7067,0;;1,0,0;11.3393,3.7547,0;-3.7598,1.3654,0;-.9399,.3413,0;1.9399,.3413,0;10.3994,3.4134,0;-2.8198,1.024,0;-1.8799,.6827,0;2.8799,.6827,0;9.4595,3.0721,0;3.8198,1.024,0;8.5195,2.7307,0;4.7598,1.3654,0;7.5796,2.3894,0;5.6997,1.7067,0;6.6396,2.048,0;-4.8741,2.6914,0;.5,.8682,0;-5.4653,1.0634,0;-.0866,-.4924,0;1.0866,-.4924,0;11.1687,4.2247,0;11.8093,3.9254,0;11.51,3.2848,0;-3.5891,1.8353,0;-3.9304,.8954,0;-1.1106,-.1286,0;-.7693,.8113,0;1.7693,.8113,0;2.1106,-.1286,0;10.5701,2.9434,0;10.2287,3.8834,0;-2.6491,1.494,0;-2.9905,.5541,0;-2.0505,.2127,0;-1.7092,1.1527,0;2.7092,1.1527,0;3.0505,.2127,0;9.6301,2.6021,0;9.2888,3.542,0;3.6491,1.494,0;3.9905,.5541,0;8.6902,2.2607,0;8.3489,3.2007,0;4.5891,1.8353,0;4.9304,.8954,0;7.7502,1.9194,0;7.4089,2.8593,0;5.529,2.1767,0;5.8704,1.2367,0;6.8103,1.5781,0;6.469,2.518,0;-5.9352,1.234,0;
Duplicates	ChEBI34004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34004.sdf