CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183288 (98111)

Formula C₁₆H₂₆

MW 218.38

InChIKey UZILCZKGXMQEQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 10

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 7.46

logP 5.3698

PSA 0

MR 74.671

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.22268

PM7_Total_Energy_ev -2317.32869

PM7_Electronic_Energy_ev -15489.37126

PM7_Dipole_Debye 0.5904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev 0.311

PM7_COSMO_Area_square_ang 317.59

PM7_COSMO_Volue_cubic_ang 330.9

PM7_Electron_Affinity_ev -0.311

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 2.1396568933729387

OPENEYE_Name decylbenzene

SMILES c1ccc(cc1)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccccc1

InChI 1/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3

InChI_3D 1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,16,14,12,1,10,2,3,8,4,5,6/E:(11,12)(14,15)/rA:42nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-9,3.0104,0;0,3.0104,0;-8,3.0104,0;-1,3.0104,0;-7,3.0104,0;-2,3.0104,0;-6,3.0104,0;-3,3.0104,0;-5,3.0104,0;-4,3.0104,0;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;0,3.5104,0;.5,3.0104,0;-8,3.5104,0;-8,2.5104,0;-1,2.5104,0;-1,3.5104,0;-7,3.5104,0;-7,2.5104,0;-2,2.5104,0;-2,3.5104,0;-6,3.5104,0;-6,2.5104,0;-3,2.5104,0;-3,3.5104,0;-5,3.5104,0;-5,2.5104,0;-4,2.5104,0;-4,3.5104,0;

Duplicates ChEBI183288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183288.sdf

Formula	C₁₆H₂₆
MW	218.38
InChIKey	UZILCZKGXMQEQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	10
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	7.46
logP	5.3698
PSA	0
MR	74.671
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.22268
PM7_Total_Energy_ev	-2317.32869
PM7_Electronic_Energy_ev	-15489.37126
PM7_Dipole_Debye	0.5904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	0.311
PM7_COSMO_Area_square_ang	317.59
PM7_COSMO_Volue_cubic_ang	330.9
PM7_Electron_Affinity_ev	-0.311
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	2.1396568933729387
OPENEYE_Name	decylbenzene
SMILES	c1ccc(cc1)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccccc1
InChI	1/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3
InChI_3D	1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,16,14,12,1,10,2,3,8,4,5,6/E:(11,12)(14,15)/rA:42nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-9,3.0104,0;0,3.0104,0;-8,3.0104,0;-1,3.0104,0;-7,3.0104,0;-2,3.0104,0;-6,3.0104,0;-3,3.0104,0;-5,3.0104,0;-4,3.0104,0;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;0,3.5104,0;.5,3.0104,0;-8,3.5104,0;-8,2.5104,0;-1,2.5104,0;-1,3.5104,0;-7,3.5104,0;-7,2.5104,0;-2,2.5104,0;-2,3.5104,0;-6,3.5104,0;-6,2.5104,0;-3,2.5104,0;-3,3.5104,0;-5,3.5104,0;-5,2.5104,0;-4,2.5104,0;-4,3.5104,0;
Duplicates	ChEBI183288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183288.sdf