CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37374 (12053)

Formula C₁₄H₂₈O₃

MW 244.37

InChIKey ATRNZOYKSNPPBF-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.7429

PSA 57.53

MR 72.3456

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.78416

PM7_Total_Energy_ev -2985.40411

PM7_Electronic_Energy_ev -20386.22556

PM7_Dipole_Debye 2.4647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.64

PM7_LUMO_Energy_ev 0.928

PM7_COSMO_Area_square_ang 320.99

PM7_COSMO_Volue_cubic_ang 348.29

PM7_Electron_Affinity_ev -0.928

PM7_Ionization_Energy_ev 10.64

PM7_Energy_Gap_ev 11.568

PM7_Global_Hardness_ev 5.784

PM7_Global_Softness_ev 0.17289073305670816

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.446

PM7_Electrophilicity_ev 2.038445366528354

OPENEYE_Name (3~{S})-3-hydroxytetradecanoic acid

SMILES C(=O)(CC(CCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCC[C@@H](CC(=O)O)O

InChI 1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,12,13,3,14,1,17,15,16/E:(16,17)/F:2,4,5,6,7,8,9,10,11,12,13,3,14,1,17,16,15/rA:45cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s3s13;d1;s1;s14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;

Duplicates ChEBI37374;ChEBI42539;ChEBI85148_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37374.sdf

Formula	C₁₄H₂₈O₃
MW	244.37
InChIKey	ATRNZOYKSNPPBF-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.7429
PSA	57.53
MR	72.3456
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.78416
PM7_Total_Energy_ev	-2985.40411
PM7_Electronic_Energy_ev	-20386.22556
PM7_Dipole_Debye	2.4647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.64
PM7_LUMO_Energy_ev	0.928
PM7_COSMO_Area_square_ang	320.99
PM7_COSMO_Volue_cubic_ang	348.29
PM7_Electron_Affinity_ev	-0.928
PM7_Ionization_Energy_ev	10.64
PM7_Energy_Gap_ev	11.568
PM7_Global_Hardness_ev	5.784
PM7_Global_Softness_ev	0.17289073305670816
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.446
PM7_Electrophilicity_ev	2.038445366528354
OPENEYE_Name	(3~{S})-3-hydroxytetradecanoic acid
SMILES	C(=O)(CC(CCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCC[C@@H](CC(=O)O)O
InChI	1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,12,13,3,14,1,17,15,16/E:(16,17)/F:2,4,5,6,7,8,9,10,11,12,13,3,14,1,17,16,15/rA:45cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s3s13;d1;s1;s14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;
Duplicates	ChEBI37374;ChEBI42539;ChEBI85148_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37374.sdf