CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49175_s0 (14185)

Formula C₁₇H₃₄O₃

MW 286.45

InChIKey HNRNFABXNZGOFG-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 2

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 5.71

logP 4.7691

PSA 57.53

MR 86.7666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.74253

PM7_Total_Energy_ev -3435.20723

PM7_Electronic_Energy_ev -24446.41674

PM7_Dipole_Debye 1.96897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.792

PM7_LUMO_Energy_ev 0.424

PM7_COSMO_Area_square_ang 386.64

PM7_COSMO_Volue_cubic_ang 411.49

PM7_Electron_Affinity_ev -0.424

PM7_Ionization_Energy_ev 10.792

PM7_Energy_Gap_ev 11.216

PM7_Global_Hardness_ev 5.608

PM7_Global_Softness_ev 0.1783166904422254

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -1.402

PM7_Electrophilicity_ev 2.396028530670471

OPENEYE_Name (2~{R},3~{R})-2-hydroxy-3-methyl-hexadecanoic acid

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

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

InChI 1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/t15-,16-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,1,20,18,19/E:(19,20)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,1,20,19,18/rA:54cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s15s16;d1;s1;s16;s2;s2;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;s17;s19;s20;/rC:;-7.5,-12.9904,0;-.134,-2.2321,0;-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;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-7.75,-13.4234,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-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;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-1.366,.134,0;

Duplicates ChEBI49175_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49175_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49175_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49175_s0.sdf

Formula	C₁₇H₃₄O₃
MW	286.45
InChIKey	HNRNFABXNZGOFG-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	2
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	5.71
logP	4.7691
PSA	57.53
MR	86.7666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.74253
PM7_Total_Energy_ev	-3435.20723
PM7_Electronic_Energy_ev	-24446.41674
PM7_Dipole_Debye	1.96897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.792
PM7_LUMO_Energy_ev	0.424
PM7_COSMO_Area_square_ang	386.64
PM7_COSMO_Volue_cubic_ang	411.49
PM7_Electron_Affinity_ev	-0.424
PM7_Ionization_Energy_ev	10.792
PM7_Energy_Gap_ev	11.216
PM7_Global_Hardness_ev	5.608
PM7_Global_Softness_ev	0.1783166904422254
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-1.402
PM7_Electrophilicity_ev	2.396028530670471
OPENEYE_Name	(2~{R},3~{R})-2-hydroxy-3-methyl-hexadecanoic acid
SMILES	C(=O)(C(C(C)CCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCC[C@H]([C@H](C(=O)O)O)C
InChI	1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/t15-,16-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,1,20,18,19/E:(19,20)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,1,20,19,18/rA:54cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s15s16;d1;s1;s16;s2;s2;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;s17;s19;s20;/rC:;-7.5,-12.9904,0;-.134,-2.2321,0;-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;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-7.75,-13.4234,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-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;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-1.366,.134,0;
Duplicates	ChEBI49175_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49175_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49175_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49175_s0.sdf