CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7896 (3528)

Formula C₁₆H₃₁O₂

MW 255.42

InChIKey IPCSVZSSVZVIGE-CADWVBILNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 5.5523

PSA 37.3

MR 80.7978

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.04089

PM7_Total_Energy_ev -2978.04984

PM7_Electronic_Energy_ev -19595.99617

PM7_Dipole_Debye 37.32602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.28

PM7_LUMO_Energy_ev 4.944

PM7_COSMO_Area_square_ang 366.69

PM7_COSMO_Volue_cubic_ang 378.67

PM7_Electron_Affinity_ev -4.944

PM7_Ionization_Energy_ev 4.28

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev 0.332

PM7_Electronigativity_ev -0.332

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 0.011949696444058976

OPENEYE_Name hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O

InChI 1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1/fC16H31O2/q-1

InChI_3D 1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,1,17,18/E:(17,18)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s1;d1;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;s16;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-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;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;

Duplicates ChEBI7896

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7896.sdf

Formula	C₁₆H₃₁O₂
MW	255.42
InChIKey	IPCSVZSSVZVIGE-CADWVBILNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	5.5523
PSA	37.3
MR	80.7978
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.04089
PM7_Total_Energy_ev	-2978.04984
PM7_Electronic_Energy_ev	-19595.99617
PM7_Dipole_Debye	37.32602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.28
PM7_LUMO_Energy_ev	4.944
PM7_COSMO_Area_square_ang	366.69
PM7_COSMO_Volue_cubic_ang	378.67
PM7_Electron_Affinity_ev	-4.944
PM7_Ionization_Energy_ev	4.28
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	0.332
PM7_Electronigativity_ev	-0.332
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	0.011949696444058976
OPENEYE_Name	hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O
InChI	1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1/fC16H31O2/q-1
InChI_3D	1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,1,17,18/E:(17,18)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s1;d1;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;s16;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-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;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;
Duplicates	ChEBI7896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7896.sdf