CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183285_s0 (98108)

Formula C₁₇H₂₈

MW 232.41

InChIKey YHJBCRBYDBNEIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 1

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 7.94

logP 5.9308

PSA 0

MR 79.478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.22725

PM7_Total_Energy_ev -2467.24709

PM7_Electronic_Energy_ev -17651.49185

PM7_Dipole_Debye 0.60932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev 0.353

PM7_COSMO_Area_square_ang 328.87

PM7_COSMO_Volue_cubic_ang 351.21

PM7_Electron_Affinity_ev -0.353

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 2.100762085210979

OPENEYE_Name [(1~{S})-1-methyldecyl]benzene

SMILES c1ccc(cc1)C(C)CCCCCCCCC

Canonical_SMILES CCCCCCCCC[C@@H](c1ccccc1)C

InChI 1/C17H28/c1-3-4-5-6-7-8-10-13-16(2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3

InChI_3D 1S/C17H28/c1-3-4-5-6-7-8-10-13-16(2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,1,15,2,3,16,4,5,17,6/E:(11,12)(14,15)/rA:45cCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s11;s12;s13;s14;s15;s6s8s16;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;9,3.0104,0;-1,3.0104,0;8,3.0104,0;7,3.0104,0;6,3.0104,0;5,3.0104,0;4,3.0104,0;3,3.0104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9,2.5104,0;9,3.5104,0;9.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;8,3.5104,0;8,2.5104,0;7,3.5104,0;7,2.5104,0;6,3.5104,0;6,2.5104,0;5,3.5104,0;5,2.5104,0;4,3.5104,0;4,2.5104,0;3,2.5104,0;3,3.5104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;0,3.5104,0;

Duplicates ChEBI183285_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183285_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183285_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183285_s0.sdf

Formula	C₁₇H₂₈
MW	232.41
InChIKey	YHJBCRBYDBNEIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	1
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	7.94
logP	5.9308
PSA	0
MR	79.478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.22725
PM7_Total_Energy_ev	-2467.24709
PM7_Electronic_Energy_ev	-17651.49185
PM7_Dipole_Debye	0.60932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	0.353
PM7_COSMO_Area_square_ang	328.87
PM7_COSMO_Volue_cubic_ang	351.21
PM7_Electron_Affinity_ev	-0.353
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	2.100762085210979
OPENEYE_Name	[(1~{S})-1-methyldecyl]benzene
SMILES	c1ccc(cc1)C(C)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC[C@@H](c1ccccc1)C
InChI	1/C17H28/c1-3-4-5-6-7-8-10-13-16(2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3
InChI_3D	1S/C17H28/c1-3-4-5-6-7-8-10-13-16(2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,1,15,2,3,16,4,5,17,6/E:(11,12)(14,15)/rA:45cCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s11;s12;s13;s14;s15;s6s8s16;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;9,3.0104,0;-1,3.0104,0;8,3.0104,0;7,3.0104,0;6,3.0104,0;5,3.0104,0;4,3.0104,0;3,3.0104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9,2.5104,0;9,3.5104,0;9.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;8,3.5104,0;8,2.5104,0;7,3.5104,0;7,2.5104,0;6,3.5104,0;6,2.5104,0;5,3.5104,0;5,2.5104,0;4,3.5104,0;4,2.5104,0;3,2.5104,0;3,3.5104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;0,3.5104,0;
Duplicates	ChEBI183285_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183285_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183285_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183285_s0.sdf