CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37248_s0 (12027)

Formula C₁₆H₃₂O₃

MW 272.43

InChIKey CBWALJHXHCJYTE-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 16

Unbranched_Chain 13

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 1

XLogP3 0

XLogP 5.51

logP 4.5231

PSA 57.53

MR 81.9596

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.76207

PM7_Total_Energy_ev -3285.55668

PM7_Electronic_Energy_ev -21828.12679

PM7_Dipole_Debye 3.34232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.861

PM7_LUMO_Energy_ev 0.746

PM7_COSMO_Area_square_ang 377.71

PM7_COSMO_Volue_cubic_ang 391.25

PM7_Electron_Affinity_ev -0.746

PM7_Ionization_Energy_ev 10.861

PM7_Energy_Gap_ev 11.607

PM7_Global_Hardness_ev 5.8035

PM7_Global_Softness_ev 0.17230981304385284

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.450875

PM7_Electrophilicity_ev 2.2036965839579565

OPENEYE_Name (3~{R})-3-hydroxyhexadecanoic acid

SMILES C(=O)(CC(CCCCCCCCCCCCC)O)O

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

InChI 1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,15,3,16,1,19,17,18/E:(18,19)/F:2,4,5,6,7,8,9,10,11,12,13,14,15,3,16,1,19,18,17/rA:51cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s3s15;d1;s1;s16;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;s14;s15;s15;s16;s18;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-6.5,-11.2583,0;-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;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-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 ChEBI37248_s0;ChEBI37250;ChEBI38247

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37248_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37248_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37248_s0.sdf

Formula	C₁₆H₃₂O₃
MW	272.43
InChIKey	CBWALJHXHCJYTE-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	16
Unbranched_Chain	13
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	1
XLogP3	0
XLogP	5.51
logP	4.5231
PSA	57.53
MR	81.9596
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.76207
PM7_Total_Energy_ev	-3285.55668
PM7_Electronic_Energy_ev	-21828.12679
PM7_Dipole_Debye	3.34232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.861
PM7_LUMO_Energy_ev	0.746
PM7_COSMO_Area_square_ang	377.71
PM7_COSMO_Volue_cubic_ang	391.25
PM7_Electron_Affinity_ev	-0.746
PM7_Ionization_Energy_ev	10.861
PM7_Energy_Gap_ev	11.607
PM7_Global_Hardness_ev	5.8035
PM7_Global_Softness_ev	0.17230981304385284
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.450875
PM7_Electrophilicity_ev	2.2036965839579565
OPENEYE_Name	(3~{R})-3-hydroxyhexadecanoic acid
SMILES	C(=O)(CC(CCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCC[C@H](CC(=O)O)O
InChI	1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,15,3,16,1,19,17,18/E:(18,19)/F:2,4,5,6,7,8,9,10,11,12,13,14,15,3,16,1,19,18,17/rA:51cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s3s15;d1;s1;s16;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;s14;s15;s15;s16;s18;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-6.5,-11.2583,0;-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;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-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	ChEBI37248_s0;ChEBI37250;ChEBI38247
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37248_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37248_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37248_s0.sdf