CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34503_s0 (11014)

Formula C₁₈H₃₄O₅

MW 330.46

InChIKey ZOMBDDWLMOSVKT-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.2613

PSA 90.29

MR 91.7064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.79037

PM7_Total_Energy_ev -4147.48869

PM7_Electronic_Energy_ev -32787.96987

PM7_Dipole_Debye 3.38906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.337

PM7_LUMO_Energy_ev 0.699

PM7_COSMO_Area_square_ang 377.26

PM7_COSMO_Volue_cubic_ang 459.51

PM7_Electron_Affinity_ev -0.699

PM7_Ionization_Energy_ev 10.337

PM7_Energy_Gap_ev 11.036

PM7_Global_Hardness_ev 5.518

PM7_Global_Softness_ev 0.1812250815512867

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -1.3795

PM7_Electrophilicity_ev 2.1042733780355203

OPENEYE_Name (9~{S},10~{R})-9,10-dihydroxy-11-[(2~{R},3~{S})-3-pentyloxiran-2-yl]undecanoic acid

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

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

InChI 1/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16-,17+/m0/s1

AuxInfo 1/1/N:4,8,11,13,14,12,10,15,9,16,6,5,7,18,17,2,3,1,23,22,19,21,20/E:(21,22)/F:4,8,11,13,14,12,10,15,9,16,6,5,7,18,17,2,3,1,23,22,21,19,20/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2;s3;s4;s5;s6;s8s10;s9;s12;s13;s14;s15;s7;s16s17;d1;s2s3;s1;s17;s18;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;s18;s21;s22;s23;/rC:11.3393,3.7547,0;;1,0,0;-.9964,-5.663,0;10.3994,3.4134,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;9.4595,3.0721,0;-.4766,-2.7084,0;-.6498,-3.6933,0;8.5195,2.7307,0;7.5796,2.3894,0;6.6396,2.048,0;5.6997,1.7067,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;12.1049,3.1114,0;.5,.8682,0;11.5137,4.7394,0;2.5385,1.6226,0;4.1612,.0841,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;10.5701,2.9434,0;10.2287,3.8834,0;.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;9.6301,2.6021,0;9.2888,3.542,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;8.6902,2.2608,0;8.3488,3.2007,0;7.7502,1.9194,0;7.4089,2.8594,0;6.8103,1.5781,0;6.469,2.518,0;5.8704,1.2367,0;5.529,2.1767,0;4.9304,.8954,0;4.5891,1.8353,0;3.0505,.2127,0;3.6491,1.494,0;11.9837,4.9101,0;2.0462,1.7098,0;4.6535,-.0031,0;

Duplicates ChEBI34503_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34503_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34503_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34503_s0.sdf

Formula	C₁₈H₃₄O₅
MW	330.46
InChIKey	ZOMBDDWLMOSVKT-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.2613
PSA	90.29
MR	91.7064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.79037
PM7_Total_Energy_ev	-4147.48869
PM7_Electronic_Energy_ev	-32787.96987
PM7_Dipole_Debye	3.38906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.337
PM7_LUMO_Energy_ev	0.699
PM7_COSMO_Area_square_ang	377.26
PM7_COSMO_Volue_cubic_ang	459.51
PM7_Electron_Affinity_ev	-0.699
PM7_Ionization_Energy_ev	10.337
PM7_Energy_Gap_ev	11.036
PM7_Global_Hardness_ev	5.518
PM7_Global_Softness_ev	0.1812250815512867
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-1.3795
PM7_Electrophilicity_ev	2.1042733780355203
OPENEYE_Name	(9~{S},10~{R})-9,10-dihydroxy-11-[(2~{R},3~{S})-3-pentyloxiran-2-yl]undecanoic acid
SMILES	C(=O)(CCCCCCCC(C(CC1C(O1)CCCCC)O)O)O
Canonical_SMILES	CCCCC[C@@H]1O[C@@H]1C[C@H]([C@H](CCCCCCCC(=O)O)O)O
InChI	1/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16-,17+/m0/s1
AuxInfo	1/1/N:4,8,11,13,14,12,10,15,9,16,6,5,7,18,17,2,3,1,23,22,19,21,20/E:(21,22)/F:4,8,11,13,14,12,10,15,9,16,6,5,7,18,17,2,3,1,23,22,21,19,20/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2;s3;s4;s5;s6;s8s10;s9;s12;s13;s14;s15;s7;s16s17;d1;s2s3;s1;s17;s18;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;s18;s21;s22;s23;/rC:11.3393,3.7547,0;;1,0,0;-.9964,-5.663,0;10.3994,3.4134,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;9.4595,3.0721,0;-.4766,-2.7084,0;-.6498,-3.6933,0;8.5195,2.7307,0;7.5796,2.3894,0;6.6396,2.048,0;5.6997,1.7067,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;12.1049,3.1114,0;.5,.8682,0;11.5137,4.7394,0;2.5385,1.6226,0;4.1612,.0841,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;10.5701,2.9434,0;10.2287,3.8834,0;.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;9.6301,2.6021,0;9.2888,3.542,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;8.6902,2.2608,0;8.3488,3.2007,0;7.7502,1.9194,0;7.4089,2.8594,0;6.8103,1.5781,0;6.469,2.518,0;5.8704,1.2367,0;5.529,2.1767,0;4.9304,.8954,0;4.5891,1.8353,0;3.0505,.2127,0;3.6491,1.494,0;11.9837,4.9101,0;2.0462,1.7098,0;4.6535,-.0031,0;
Duplicates	ChEBI34503_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34503_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34503_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34503_s0.sdf