CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183308 (98131)

Formula C₁₆H₃₄

MW 226.44

InChIKey BANXPJUEBPWEOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 13

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 8.81

logP 6.3435

PSA 0

MR 79.026

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.88362

PM7_Total_Energy_ev -2426.41297

PM7_Electronic_Energy_ev -17035.57005

PM7_Dipole_Debye 0.0731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.814

PM7_LUMO_Energy_ev 3.799

PM7_COSMO_Area_square_ang 352.36

PM7_COSMO_Volue_cubic_ang 364.01

PM7_Electron_Affinity_ev -3.799

PM7_Ionization_Energy_ev 10.814

PM7_Energy_Gap_ev 14.613

PM7_Global_Hardness_ev 7.3065

PM7_Global_Softness_ev 0.1368644357763635

PM7_Chemical_Potential_ev -3.5075

PM7_Electronigativity_ev 3.5075

PM7_Back_Donation_Energy_ev -1.826625

PM7_Electrophilicity_ev 0.8418912098816123

OPENEYE_Name 2-methylpentadecane

SMILES CCCCCCCCCCCCCC(C)C

Canonical_SMILES CCCCCCCCCCCCCC(C)C

InChI 1/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3

InChI_3D 1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s15;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;/rC:;-9,3,0;-10,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;.5,0,0;0,-.5,0;-.5,0,0;-8.5,3,0;-9.5,3,0;-9,2.5,0;-10,3.5,0;-10,4.5,0;-10.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;

Duplicates ChEBI183308

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183308.sdf

Formula	C₁₆H₃₄
MW	226.44
InChIKey	BANXPJUEBPWEOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	13
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	8.81
logP	6.3435
PSA	0
MR	79.026
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.88362
PM7_Total_Energy_ev	-2426.41297
PM7_Electronic_Energy_ev	-17035.57005
PM7_Dipole_Debye	0.0731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.814
PM7_LUMO_Energy_ev	3.799
PM7_COSMO_Area_square_ang	352.36
PM7_COSMO_Volue_cubic_ang	364.01
PM7_Electron_Affinity_ev	-3.799
PM7_Ionization_Energy_ev	10.814
PM7_Energy_Gap_ev	14.613
PM7_Global_Hardness_ev	7.3065
PM7_Global_Softness_ev	0.1368644357763635
PM7_Chemical_Potential_ev	-3.5075
PM7_Electronigativity_ev	3.5075
PM7_Back_Donation_Energy_ev	-1.826625
PM7_Electrophilicity_ev	0.8418912098816123
OPENEYE_Name	2-methylpentadecane
SMILES	CCCCCCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCCCCCC(C)C
InChI	1/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3
InChI_3D	1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s15;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;/rC:;-9,3,0;-10,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;.5,0,0;0,-.5,0;-.5,0,0;-8.5,3,0;-9.5,3,0;-9,2.5,0;-10,3.5,0;-10,4.5,0;-10.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;
Duplicates	ChEBI183308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183308.sdf