CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183286_s0 (98109)

Formula C₁₉H₃₂

MW 260.46

InChIKey FCXPVFLEDIQLLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 11

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 9.04

logP 6.711

PSA 0

MR 89.092

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.8331

PM7_Total_Energy_ev -2767.12956

PM7_Electronic_Energy_ev -20945.91638

PM7_Dipole_Debye 0.62138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev 0.371

PM7_COSMO_Area_square_ang 365.09

PM7_COSMO_Volue_cubic_ang 396.64

PM7_Electron_Affinity_ev -0.371

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 2.083848228003687

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

SMILES c1ccc(cc1)C(C)CCCCCCCCCCC

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

InChI 1/C19H32/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3

InChI_3D 1S/C19H32/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,1,17,2,3,18,4,5,19,6/E:(13,14)(16,17)/rA:51cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s6s8s18;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;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11,3.0104,0;-1,3.0104,0;10,3.0104,0;9,3.0104,0;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;11,2.5104,0;11,3.5104,0;11.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;10,3.5104,0;10,2.5104,0;9,3.5104,0;9,2.5104,0;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;4,2.5104,0;4,3.5104,0;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 ChEBI183286_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183286_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183286_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183286_s0.sdf

Formula	C₁₉H₃₂
MW	260.46
InChIKey	FCXPVFLEDIQLLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	11
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	9.04
logP	6.711
PSA	0
MR	89.092
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.8331
PM7_Total_Energy_ev	-2767.12956
PM7_Electronic_Energy_ev	-20945.91638
PM7_Dipole_Debye	0.62138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	0.371
PM7_COSMO_Area_square_ang	365.09
PM7_COSMO_Volue_cubic_ang	396.64
PM7_Electron_Affinity_ev	-0.371
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	2.083848228003687
OPENEYE_Name	[(1~{S})-1-methyldodecyl]benzene
SMILES	c1ccc(cc1)C(C)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC[C@@H](c1ccccc1)C
InChI	1/C19H32/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3
InChI_3D	1S/C19H32/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,1,17,2,3,18,4,5,19,6/E:(13,14)(16,17)/rA:51cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s6s8s18;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;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11,3.0104,0;-1,3.0104,0;10,3.0104,0;9,3.0104,0;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;11,2.5104,0;11,3.5104,0;11.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;10,3.5104,0;10,2.5104,0;9,3.5104,0;9,2.5104,0;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;4,2.5104,0;4,3.5104,0;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	ChEBI183286_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183286_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183286_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183286_s0.sdf