CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180371_s0 (96227)

Formula C₁₄H₂₈O₃

MW 244.37

InChIKey XQMCCPUZOKUEHG-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 8

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 3.84

logP 3.7429

PSA 57.53

MR 72.3456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.33634

PM7_Total_Energy_ev -2985.45866

PM7_Electronic_Energy_ev -21270.33033

PM7_Dipole_Debye 3.26411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev 0.727

PM7_COSMO_Area_square_ang 307.88

PM7_COSMO_Volue_cubic_ang 351.97

PM7_Electron_Affinity_ev -0.727

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 11.056

PM7_Global_Hardness_ev 5.528

PM7_Global_Softness_ev 0.1808972503617945

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.382

PM7_Electrophilicity_ev 2.0848047214182346

OPENEYE_Name (6~{S})-6-hydroxytetradecanoic acid

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

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

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

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

AuxInfo 1/1/N:2,4,6,8,9,10,11,7,5,13,12,3,14,1,17,15,16/E:(16,17)/F:2,4,6,8,9,10,11,7,5,13,12,3,14,1,17,16,15/rA:45cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s9;s10;s7;s11;s12s13;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;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-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;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-.25,1.299,0;-1.201,-4.5801,0;

Duplicates ChEBI180371_s0;ChEBI180373

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180371_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180371_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180371_s0.sdf

Formula	C₁₄H₂₈O₃
MW	244.37
InChIKey	XQMCCPUZOKUEHG-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	8
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	3.84
logP	3.7429
PSA	57.53
MR	72.3456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.33634
PM7_Total_Energy_ev	-2985.45866
PM7_Electronic_Energy_ev	-21270.33033
PM7_Dipole_Debye	3.26411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	0.727
PM7_COSMO_Area_square_ang	307.88
PM7_COSMO_Volue_cubic_ang	351.97
PM7_Electron_Affinity_ev	-0.727
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	11.056
PM7_Global_Hardness_ev	5.528
PM7_Global_Softness_ev	0.1808972503617945
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.382
PM7_Electrophilicity_ev	2.0848047214182346
OPENEYE_Name	(6~{S})-6-hydroxytetradecanoic acid
SMILES	C(=O)(CCCCC(CCCCCCCC)O)O
Canonical_SMILES	CCCCCCCC[C@@H](CCCCC(=O)O)O
InChI	1/C14H28O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H28O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1
AuxInfo	1/1/N:2,4,6,8,9,10,11,7,5,13,12,3,14,1,17,15,16/E:(16,17)/F:2,4,6,8,9,10,11,7,5,13,12,3,14,1,17,16,15/rA:45cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s9;s10;s7;s11;s12s13;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;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-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;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-.25,1.299,0;-1.201,-4.5801,0;
Duplicates	ChEBI180371_s0;ChEBI180373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180371_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180371_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180371_s0.sdf