CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179364_s0 (95361)

Formula C₁₆H₃₂O

MW 240.43

InChIKey OHERYIXJQJIISS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 5.5225

PSA 17.07

MR 79.226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.04121

PM7_Total_Energy_ev -2694.55838

PM7_Electronic_Energy_ev -18588.1005

PM7_Dipole_Debye 3.04156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 353.79

PM7_COSMO_Volue_cubic_ang 370.27

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 10.782

PM7_Global_Hardness_ev 5.391

PM7_Global_Softness_ev 0.1854943424225561

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.34775

PM7_Electrophilicity_ev 1.9057771285475793

OPENEYE_Name (3~{R})-3-methylpentadecan-2-one

SMILES C(=O)(C)C(C)CCCCCCCCCCCC

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

InChI 1/C16H32O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(3)17/h15H,4-14H2,1-3H3

InChI_3D 1S/C16H32O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(3)17/h15H,4-14H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:3,4,2,5,6,7,8,9,10,11,12,13,14,15,16,1,17/rA:49cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s4s15;d1;s2;s2;s2;s3;s3;s3;s4;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:;-.5,-.866,0;9.8923,6.866,0;-1,1.7321,0;9.0263,6.366,0;8.1603,5.866,0;7.2942,5.366,0;6.4282,4.866,0;5.5622,4.366,0;4.6962,3.866,0;3.8301,3.366,0;2.9641,2.866,0;2.0981,2.366,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;9.6423,7.299,0;10.1423,6.433,0;10.3253,7.116,0;-1.433,1.4821,0;-1.25,2.1651,0;-.567,1.9821,0;9.2763,5.933,0;8.7763,6.799,0;8.4103,5.433,0;7.9103,6.299,0;7.5442,4.933,0;7.0442,5.799,0;6.6782,4.433,0;6.1782,5.299,0;5.3122,4.799,0;5.8122,3.933,0;4.4462,4.299,0;4.9462,3.433,0;3.5801,3.799,0;4.0801,2.933,0;2.7141,3.299,0;3.2141,2.433,0;1.8481,2.799,0;2.3481,1.933,0;.9821,2.299,0;1.4821,1.433,0;.116,1.799,0;.616,.933,0;-.933,.616,0;

Duplicates ChEBI179364_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179364_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179364_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179364_s0.sdf

Formula	C₁₆H₃₂O
MW	240.43
InChIKey	OHERYIXJQJIISS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	5.5225
PSA	17.07
MR	79.226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.04121
PM7_Total_Energy_ev	-2694.55838
PM7_Electronic_Energy_ev	-18588.1005
PM7_Dipole_Debye	3.04156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	353.79
PM7_COSMO_Volue_cubic_ang	370.27
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	10.782
PM7_Global_Hardness_ev	5.391
PM7_Global_Softness_ev	0.1854943424225561
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.34775
PM7_Electrophilicity_ev	1.9057771285475793
OPENEYE_Name	(3~{R})-3-methylpentadecan-2-one
SMILES	C(=O)(C)C(C)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC[C@H](C(=O)C)C
InChI	1/C16H32O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(3)17/h15H,4-14H2,1-3H3
InChI_3D	1S/C16H32O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(3)17/h15H,4-14H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:3,4,2,5,6,7,8,9,10,11,12,13,14,15,16,1,17/rA:49cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s4s15;d1;s2;s2;s2;s3;s3;s3;s4;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:;-.5,-.866,0;9.8923,6.866,0;-1,1.7321,0;9.0263,6.366,0;8.1603,5.866,0;7.2942,5.366,0;6.4282,4.866,0;5.5622,4.366,0;4.6962,3.866,0;3.8301,3.366,0;2.9641,2.866,0;2.0981,2.366,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;9.6423,7.299,0;10.1423,6.433,0;10.3253,7.116,0;-1.433,1.4821,0;-1.25,2.1651,0;-.567,1.9821,0;9.2763,5.933,0;8.7763,6.799,0;8.4103,5.433,0;7.9103,6.299,0;7.5442,4.933,0;7.0442,5.799,0;6.6782,4.433,0;6.1782,5.299,0;5.3122,4.799,0;5.8122,3.933,0;4.4462,4.299,0;4.9462,3.433,0;3.5801,3.799,0;4.0801,2.933,0;2.7141,3.299,0;3.2141,2.433,0;1.8481,2.799,0;2.3481,1.933,0;.9821,2.299,0;1.4821,1.433,0;.116,1.799,0;.616,.933,0;-.933,.616,0;
Duplicates	ChEBI179364_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179364_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179364_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179364_s0.sdf