CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185139 (99801)

Formula C₂₂H₄₆

MW 310.61

InChIKey JQMPJOXNMWUULP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 19

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 12.11

logP 8.6841

PSA 0

MR 107.868

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.61637

PM7_Total_Energy_ev -3325.97039

PM7_Electronic_Energy_ev -31075.90896

PM7_Dipole_Debye 0.03354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.738

PM7_LUMO_Energy_ev 3.888

PM7_COSMO_Area_square_ang 411.1

PM7_COSMO_Volue_cubic_ang 512.08

PM7_Electron_Affinity_ev -3.888

PM7_Ionization_Energy_ev 10.738

PM7_Energy_Gap_ev 14.626

PM7_Global_Hardness_ev 7.313

PM7_Global_Softness_ev 0.13674278681799534

PM7_Chemical_Potential_ev -3.425

PM7_Electronigativity_ev 3.425

PM7_Back_Donation_Energy_ev -1.82825

PM7_Electrophilicity_ev 0.8020391768084234

OPENEYE_Name 2-methylhenicosane

SMILES CCCCCCCCCCCCCCCCCCCC(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(C)C

InChI 1/C22H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3/h22H,4-21H2,1-3H3

InChI_3D 1S/C22H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3/h22H,4-21H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)/rA:68nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2s3s21;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;-15,3,0;-16,4,0;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;-10,4,0;-11,4,0;-12,4,0;-13,4,0;-14,4,0;-15,4,0;.5,0,0;0,-.5,0;-.5,0,0;-14.5,3,0;-15.5,3,0;-15,2.5,0;-16,3.5,0;-16,4.5,0;-16.5,4,0;-.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;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-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;-9,3.5,0;-10,4.5,0;-10,3.5,0;-11,4.5,0;-11,3.5,0;-12,4.5,0;-12,3.5,0;-13,4.5,0;-13,3.5,0;-14,3.5,0;-14,4.5,0;-15,4.5,0;

Duplicates ChEBI185139

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185139.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185139.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185139.sdf

Formula	C₂₂H₄₆
MW	310.61
InChIKey	JQMPJOXNMWUULP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	19
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	12.11
logP	8.6841
PSA	0
MR	107.868
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.61637
PM7_Total_Energy_ev	-3325.97039
PM7_Electronic_Energy_ev	-31075.90896
PM7_Dipole_Debye	0.03354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.738
PM7_LUMO_Energy_ev	3.888
PM7_COSMO_Area_square_ang	411.1
PM7_COSMO_Volue_cubic_ang	512.08
PM7_Electron_Affinity_ev	-3.888
PM7_Ionization_Energy_ev	10.738
PM7_Energy_Gap_ev	14.626
PM7_Global_Hardness_ev	7.313
PM7_Global_Softness_ev	0.13674278681799534
PM7_Chemical_Potential_ev	-3.425
PM7_Electronigativity_ev	3.425
PM7_Back_Donation_Energy_ev	-1.82825
PM7_Electrophilicity_ev	0.8020391768084234
OPENEYE_Name	2-methylhenicosane
SMILES	CCCCCCCCCCCCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(C)C
InChI	1/C22H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3/h22H,4-21H2,1-3H3
InChI_3D	1S/C22H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3/h22H,4-21H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)/rA:68nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2s3s21;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;-15,3,0;-16,4,0;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;-10,4,0;-11,4,0;-12,4,0;-13,4,0;-14,4,0;-15,4,0;.5,0,0;0,-.5,0;-.5,0,0;-14.5,3,0;-15.5,3,0;-15,2.5,0;-16,3.5,0;-16,4.5,0;-16.5,4,0;-.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;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-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;-9,3.5,0;-10,4.5,0;-10,3.5,0;-11,4.5,0;-11,3.5,0;-12,4.5,0;-12,3.5,0;-13,4.5,0;-13,3.5,0;-14,3.5,0;-14,4.5,0;-15,4.5,0;
Duplicates	ChEBI185139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185139.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185139.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185139.sdf