CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188037_t0 (102399)

Formula C₁₇H₃₂O₃

MW 284.44

InChIKey YJFOWGUVQLQGRL-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.1214

PSA 54.37

MR 85.8048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.91131

PM7_Total_Energy_ev -3408.26668

PM7_Electronic_Energy_ev -22784.90787

PM7_Dipole_Debye 3.0609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev 0.287

PM7_COSMO_Area_square_ang 391.86

PM7_COSMO_Volue_cubic_ang 406.12

PM7_Electron_Affinity_ev -0.287

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 10.77

PM7_Global_Hardness_ev 5.385

PM7_Global_Softness_ev 0.18570102135561745

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.34625

PM7_Electrophilicity_ev 2.4131480037140203

OPENEYE_Name 3-oxoheptadecanoic acid

SMILES C(=O)(CC(=O)O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)CC(=O)O

InChI 1/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h2-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h2-15H2,1H3,(H,19,20)

AuxInfo 1/1/N:3,6,8,10,12,14,16,17,15,13,11,9,7,5,4,1,2,18,19,20/E:(19,20)/F:3,6,8,10,12,14,16,17,15,13,11,9,7,5,4,1,2,18,20,19/rA:52nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;d1;d2;s2;s3;s3;s3;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;s20;/rC:;-1,-1.7321,0;-7,12.1244,0;-.5,-.866,0;-.5,.866,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-.75,-3.0311,0;

Duplicates ChEBI188037_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t0.sdf

Formula	C₁₇H₃₂O₃
MW	284.44
InChIKey	YJFOWGUVQLQGRL-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.1214
PSA	54.37
MR	85.8048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.91131
PM7_Total_Energy_ev	-3408.26668
PM7_Electronic_Energy_ev	-22784.90787
PM7_Dipole_Debye	3.0609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	0.287
PM7_COSMO_Area_square_ang	391.86
PM7_COSMO_Volue_cubic_ang	406.12
PM7_Electron_Affinity_ev	-0.287
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	10.77
PM7_Global_Hardness_ev	5.385
PM7_Global_Softness_ev	0.18570102135561745
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.34625
PM7_Electrophilicity_ev	2.4131480037140203
OPENEYE_Name	3-oxoheptadecanoic acid
SMILES	C(=O)(CC(=O)O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)CC(=O)O
InChI	1/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h2-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h2-15H2,1H3,(H,19,20)
AuxInfo	1/1/N:3,6,8,10,12,14,16,17,15,13,11,9,7,5,4,1,2,18,19,20/E:(19,20)/F:3,6,8,10,12,14,16,17,15,13,11,9,7,5,4,1,2,18,20,19/rA:52nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;d1;d2;s2;s3;s3;s3;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;s20;/rC:;-1,-1.7321,0;-7,12.1244,0;-.5,-.866,0;-.5,.866,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-.75,-3.0311,0;
Duplicates	ChEBI188037_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t0.sdf