CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29479_s0 (8677)

Formula C₁₇H₃₄O₃

MW 286.45

InChIKey YBTWUESFQWFDMR-UHFFFAOYNA-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 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 4.6115

PSA 46.53

MR 86.2798

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.50737

PM7_Total_Energy_ev -3435.12936

PM7_Electronic_Energy_ev -23544.03105

PM7_Dipole_Debye 2.88745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.628

PM7_LUMO_Energy_ev 0.706

PM7_COSMO_Area_square_ang 396.55

PM7_COSMO_Volue_cubic_ang 409.53

PM7_Electron_Affinity_ev -0.706

PM7_Ionization_Energy_ev 10.628

PM7_Energy_Gap_ev 11.334

PM7_Global_Hardness_ev 5.667

PM7_Global_Softness_ev 0.1764602082230457

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.41675

PM7_Electrophilicity_ev 2.171477060172931

OPENEYE_Name methyl (3~{S})-3-hydroxyhexadecanoate

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

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

InChI 1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3

InChI_3D 1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:2,3,5,6,7,8,9,10,11,12,13,14,15,16,4,17,1,19,18,20/rA:54cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s4s16;d1;s17;s1s3;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;s16;s17;s19;/rC:;-7.5,-12.9904,0;0,1.7321,0;-.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;-.134,-2.2321,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.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;.299,-1.9821,0;

Duplicates ChEBI29479_s0;ChEBI38245;ChEBI38246

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29479_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29479_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29479_s0.sdf

Formula	C₁₇H₃₄O₃
MW	286.45
InChIKey	YBTWUESFQWFDMR-UHFFFAOYNA-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	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	4.6115
PSA	46.53
MR	86.2798
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.50737
PM7_Total_Energy_ev	-3435.12936
PM7_Electronic_Energy_ev	-23544.03105
PM7_Dipole_Debye	2.88745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.628
PM7_LUMO_Energy_ev	0.706
PM7_COSMO_Area_square_ang	396.55
PM7_COSMO_Volue_cubic_ang	409.53
PM7_Electron_Affinity_ev	-0.706
PM7_Ionization_Energy_ev	10.628
PM7_Energy_Gap_ev	11.334
PM7_Global_Hardness_ev	5.667
PM7_Global_Softness_ev	0.1764602082230457
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.41675
PM7_Electrophilicity_ev	2.171477060172931
OPENEYE_Name	methyl (3~{S})-3-hydroxyhexadecanoate
SMILES	C(=O)(CC(CCCCCCCCCCCCC)O)OC
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](CC(=O)OC)O
InChI	1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3
InChI_3D	1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:2,3,5,6,7,8,9,10,11,12,13,14,15,16,4,17,1,19,18,20/rA:54cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s4s16;d1;s17;s1s3;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;s16;s17;s19;/rC:;-7.5,-12.9904,0;0,1.7321,0;-.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;-.134,-2.2321,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.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;.299,-1.9821,0;
Duplicates	ChEBI29479_s0;ChEBI38245;ChEBI38246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29479_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29479_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29479_s0.sdf