CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183088 (97956)

Formula C₁₆H₃₁O₂

MW 255.42

InChIKey ZONJATNKKGGVSU-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 14

Unbranched_Chain 12

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 6.65

logP 5.4082

PSA 37.3

MR 80.7978

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.48281

PM7_Total_Energy_ev -2978.11068

PM7_Electronic_Energy_ev -19608.32615

PM7_Dipole_Debye 41.68223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.316

PM7_LUMO_Energy_ev 4.948

PM7_COSMO_Area_square_ang 364.19

PM7_COSMO_Volue_cubic_ang 380.03

PM7_Electron_Affinity_ev -4.948

PM7_Ionization_Energy_ev 4.316

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev 0.316

PM7_Electronigativity_ev -0.316

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 0.010778929188255614

OPENEYE_Name 14-methylpentadecanoate

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

Canonical_SMILES CC(CCCCCCCCCCCCC(=O)O)C

InChI 1/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/p-1/fC16H31O2/q-1

InChI_3D 1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:2,3,10,9,11,8,12,7,13,6,14,5,15,4,16,1,17,18/E:(1,2)(17,18)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s15;s1;d1;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;/rC:;-11.0263,2.9019,0;-11.3923,4.2679,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;-7.0622,1.7679,0;-7.9282,2.2679,0;-8.7942,2.7679,0;-9.6603,3.2679,0;-10.5263,3.7679,0;-.5,.866,0;1,0,0;-10.5933,2.6519,0;-11.4593,3.1519,0;-11.2763,2.4689,0;-11.6423,3.8349,0;-11.1423,4.701,0;-11.8253,4.5179,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-2.1651,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-5.9462,1.701,0;-6.4462,.8349,0;-6.8122,2.201,0;-7.3122,1.3349,0;-7.6782,2.701,0;-8.1782,1.8349,0;-9.0442,2.3349,0;-8.5442,3.201,0;-9.9103,2.8349,0;-9.4103,3.701,0;-10.2763,4.201,0;

Duplicates ChEBI183088

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183088.sdf

Formula	C₁₆H₃₁O₂
MW	255.42
InChIKey	ZONJATNKKGGVSU-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	14
Unbranched_Chain	12
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	6.65
logP	5.4082
PSA	37.3
MR	80.7978
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.48281
PM7_Total_Energy_ev	-2978.11068
PM7_Electronic_Energy_ev	-19608.32615
PM7_Dipole_Debye	41.68223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.316
PM7_LUMO_Energy_ev	4.948
PM7_COSMO_Area_square_ang	364.19
PM7_COSMO_Volue_cubic_ang	380.03
PM7_Electron_Affinity_ev	-4.948
PM7_Ionization_Energy_ev	4.316
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	0.316
PM7_Electronigativity_ev	-0.316
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	0.010778929188255614
OPENEYE_Name	14-methylpentadecanoate
SMILES	C(=O)(CCCCCCCCCCCCC(C)C)[O-]
Canonical_SMILES	CC(CCCCCCCCCCCCC(=O)O)C
InChI	1/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/p-1/fC16H31O2/q-1
InChI_3D	1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:2,3,10,9,11,8,12,7,13,6,14,5,15,4,16,1,17,18/E:(1,2)(17,18)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s15;s1;d1;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;/rC:;-11.0263,2.9019,0;-11.3923,4.2679,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;-7.0622,1.7679,0;-7.9282,2.2679,0;-8.7942,2.7679,0;-9.6603,3.2679,0;-10.5263,3.7679,0;-.5,.866,0;1,0,0;-10.5933,2.6519,0;-11.4593,3.1519,0;-11.2763,2.4689,0;-11.6423,3.8349,0;-11.1423,4.701,0;-11.8253,4.5179,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-2.1651,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-5.9462,1.701,0;-6.4462,.8349,0;-6.8122,2.201,0;-7.3122,1.3349,0;-7.6782,2.701,0;-8.1782,1.8349,0;-9.0442,2.3349,0;-8.5442,3.201,0;-9.9103,2.8349,0;-9.4103,3.701,0;-10.2763,4.201,0;
Duplicates	ChEBI183088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183088.sdf