CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34504_s0 (11015)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey BWLQUNFALXKBSJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.0665

PSA 70.06

MR 90.0706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.87626

PM7_Total_Energy_ev -3824.40159

PM7_Electronic_Energy_ev -30142.65978

PM7_Dipole_Debye 3.39293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev 0.367

PM7_COSMO_Area_square_ang 356.81

PM7_COSMO_Volue_cubic_ang 450.39

PM7_Electron_Affinity_ev -0.367

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 10.428

PM7_Global_Hardness_ev 5.214

PM7_Global_Softness_ev 0.19179133103183735

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -1.3035

PM7_Electrophilicity_ev 2.252916091292674

OPENEYE_Name 8-[(2~{S},3~{S})-3-[(~{E},3~{R})-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid

SMILES C(=CC(CCCCC)O)C1C(O1)CCCCCCCC(=O)O

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

InChI 1/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16+,17+/m1/s1

AuxInfo 1/1/N:6,9,12,15,14,13,16,11,10,17,8,7,2,1,18,5,4,3,22,19,21,20/E:(20,21)/F:6,9,12,15,14,13,16,11,10,17,8,7,2,1,18,5,4,3,22,21,19,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s4;;s3;s5;s6;s7;s8;s9;s10;s11;s13s14;s12;s16;s2s17;d3;s4s5;s3;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;s21;s22;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;8.5195,2.7307,0;;1,0,0;-2.1526,-7.2365,0;7.5796,2.3894,0;1.9399,.3413,0;-1.9793,-6.2516,0;6.6396,2.048,0;2.8799,.6827,0;-1.806,-5.2667,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;-1.6327,-4.2818,0;-1.4594,-3.297,0;-1.2862,-2.3121,0;9.2851,2.0874,0;.5,.8682,0;8.6939,3.7154,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;-.47,.1707,0;1.0866,-.4924,0;-2.645,-7.1498,0;-1.6602,-7.3231,0;-2.2393,-7.7289,0;7.7502,1.9194,0;7.4089,2.8593,0;1.7693,.8113,0;2.1106,-.1286,0;-1.4869,-6.3382,0;-2.4718,-6.1649,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;-1.3136,-5.3534,0;-2.2985,-5.1801,0;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;-1.1403,-4.3685,0;-2.1252,-4.1952,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-.7937,-2.3987,0;9.1638,3.8861,0;-2.4422,-1.669,0;

Duplicates ChEBI34504_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34504_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34504_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34504_s0.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	BWLQUNFALXKBSJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.0665
PSA	70.06
MR	90.0706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.87626
PM7_Total_Energy_ev	-3824.40159
PM7_Electronic_Energy_ev	-30142.65978
PM7_Dipole_Debye	3.39293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	0.367
PM7_COSMO_Area_square_ang	356.81
PM7_COSMO_Volue_cubic_ang	450.39
PM7_Electron_Affinity_ev	-0.367
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	10.428
PM7_Global_Hardness_ev	5.214
PM7_Global_Softness_ev	0.19179133103183735
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-1.3035
PM7_Electrophilicity_ev	2.252916091292674
OPENEYE_Name	8-[(2~{S},3~{S})-3-[(~{E},3~{R})-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid
SMILES	C(=CC(CCCCC)O)C1C(O1)CCCCCCCC(=O)O
Canonical_SMILES	CCCCC[C@H](/C=C/[C@@H]1O[C@H]1CCCCCCCC(=O)O)O
InChI	1/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16+,17+/m1/s1
AuxInfo	1/1/N:6,9,12,15,14,13,16,11,10,17,8,7,2,1,18,5,4,3,22,19,21,20/E:(20,21)/F:6,9,12,15,14,13,16,11,10,17,8,7,2,1,18,5,4,3,22,21,19,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s4;;s3;s5;s6;s7;s8;s9;s10;s11;s13s14;s12;s16;s2s17;d3;s4s5;s3;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;s21;s22;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;8.5195,2.7307,0;;1,0,0;-2.1526,-7.2365,0;7.5796,2.3894,0;1.9399,.3413,0;-1.9793,-6.2516,0;6.6396,2.048,0;2.8799,.6827,0;-1.806,-5.2667,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;-1.6327,-4.2818,0;-1.4594,-3.297,0;-1.2862,-2.3121,0;9.2851,2.0874,0;.5,.8682,0;8.6939,3.7154,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;-.47,.1707,0;1.0866,-.4924,0;-2.645,-7.1498,0;-1.6602,-7.3231,0;-2.2393,-7.7289,0;7.7502,1.9194,0;7.4089,2.8593,0;1.7693,.8113,0;2.1106,-.1286,0;-1.4869,-6.3382,0;-2.4718,-6.1649,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;-1.3136,-5.3534,0;-2.2985,-5.1801,0;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;-1.1403,-4.3685,0;-2.1252,-4.1952,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-.7937,-2.3987,0;9.1638,3.8861,0;-2.4422,-1.669,0;
Duplicates	ChEBI34504_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34504_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34504_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34504_s0.sdf