CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183297 (98121)

Formula C₁₇H₃₆

MW 240.47

InChIKey FNWWOHKUXFTKGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 9.36

logP 6.7336

PSA 0

MR 83.833

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.19171

PM7_Total_Energy_ev -2576.33406

PM7_Electronic_Energy_ev -18651.62052

PM7_Dipole_Debye 0.07255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.809

PM7_LUMO_Energy_ev 3.802

PM7_COSMO_Area_square_ang 369.68

PM7_COSMO_Volue_cubic_ang 387.19

PM7_Electron_Affinity_ev -3.802

PM7_Ionization_Energy_ev 10.809

PM7_Energy_Gap_ev 14.611

PM7_Global_Hardness_ev 7.3055

PM7_Global_Softness_ev 0.13688317021422217

PM7_Chemical_Potential_ev -3.5035

PM7_Electronigativity_ev 3.5035

PM7_Back_Donation_Energy_ev -1.826375

PM7_Electrophilicity_ev 0.8400870748066526

OPENEYE_Name 2-methylhexadecane

SMILES CCCCCCCCCCCCCCC(C)C

Canonical_SMILES CCCCCCCCCCCCCCC(C)C

InChI 1/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3

InChI_3D 1S/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(2,3)/rA:53nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s3s16;s1;s1;s1;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;/rC:;7,6,0;8,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;1,7,0;2,7,0;3,7,0;4,7,0;5,7,0;6,7,0;7,7,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,6,0;7.5,6,0;7,5.5,0;8,6.5,0;8,7.5,0;8.5,7,0;.5,1,0;-.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;0,7.5,0;-.5,7,0;1,6.5,0;1,7.5,0;2,6.5,0;2,7.5,0;3,6.5,0;3,7.5,0;4,6.5,0;4,7.5,0;5,6.5,0;5,7.5,0;6,6.5,0;6,7.5,0;7,7.5,0;

Duplicates ChEBI183297

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183297.sdf

Formula	C₁₇H₃₆
MW	240.47
InChIKey	FNWWOHKUXFTKGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	9.36
logP	6.7336
PSA	0
MR	83.833
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.19171
PM7_Total_Energy_ev	-2576.33406
PM7_Electronic_Energy_ev	-18651.62052
PM7_Dipole_Debye	0.07255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.809
PM7_LUMO_Energy_ev	3.802
PM7_COSMO_Area_square_ang	369.68
PM7_COSMO_Volue_cubic_ang	387.19
PM7_Electron_Affinity_ev	-3.802
PM7_Ionization_Energy_ev	10.809
PM7_Energy_Gap_ev	14.611
PM7_Global_Hardness_ev	7.3055
PM7_Global_Softness_ev	0.13688317021422217
PM7_Chemical_Potential_ev	-3.5035
PM7_Electronigativity_ev	3.5035
PM7_Back_Donation_Energy_ev	-1.826375
PM7_Electrophilicity_ev	0.8400870748066526
OPENEYE_Name	2-methylhexadecane
SMILES	CCCCCCCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCCCCCCC(C)C
InChI	1/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3
InChI_3D	1S/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(2,3)/rA:53nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s3s16;s1;s1;s1;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;/rC:;7,6,0;8,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;1,7,0;2,7,0;3,7,0;4,7,0;5,7,0;6,7,0;7,7,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,6,0;7.5,6,0;7,5.5,0;8,6.5,0;8,7.5,0;8.5,7,0;.5,1,0;-.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;0,7.5,0;-.5,7,0;1,6.5,0;1,7.5,0;2,6.5,0;2,7.5,0;3,6.5,0;3,7.5,0;4,6.5,0;4,7.5,0;5,6.5,0;5,7.5,0;6,6.5,0;6,7.5,0;7,7.5,0;
Duplicates	ChEBI183297
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183297.sdf