CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46050 (13597)

Formula C₂₂H₄₆

MW 310.61

InChIKey HOWGUJZVBDQJKV-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 19

Unbranched_Chain 22

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 12.35

logP 8.8282

PSA 0

MR 107.868

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.54613

PM7_Total_Energy_ev -3326.17164

PM7_Electronic_Energy_ev -25681.99684

PM7_Dipole_Debye 0.00527

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.773

PM7_LUMO_Energy_ev 3.767

PM7_COSMO_Area_square_ang 476.66

PM7_COSMO_Volue_cubic_ang 492.61

PM7_Electron_Affinity_ev -3.767

PM7_Ionization_Energy_ev 10.773

PM7_Energy_Gap_ev 14.54

PM7_Global_Hardness_ev 7.27

PM7_Global_Softness_ev 0.1375515818431912

PM7_Chemical_Potential_ev -3.503

PM7_Electronigativity_ev 3.503

PM7_Back_Donation_Energy_ev -1.8175

PM7_Electrophilicity_ev 0.8439483493810179

OPENEYE_Name docosane

SMILES CCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC

InChI 1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

InChI_3D 1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

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:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:68nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s1;s1;s1;s2;s2;s2;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;s22;/rC:;20,1,0;0,1,0;19,1,0;1,1,0;18,1,0;2,1,0;17,1,0;3,1,0;16,1,0;4,1,0;15,1,0;5,1,0;14,1,0;6,1,0;13,1,0;7,1,0;12,1,0;8,1,0;11,1,0;9,1,0;10,1,0;.5,0,0;0,-.5,0;-.5,0,0;20,1.5,0;20,.5,0;20.5,1,0;0,1.5,0;-.5,1,0;19,.5,0;19,1.5,0;1,1.5,0;1,.5,0;18,.5,0;18,1.5,0;2,1.5,0;2,.5,0;17,.5,0;17,1.5,0;3,1.5,0;3,.5,0;16,.5,0;16,1.5,0;4,1.5,0;4,.5,0;15,.5,0;15,1.5,0;5,1.5,0;5,.5,0;14,.5,0;14,1.5,0;6,1.5,0;6,.5,0;13,.5,0;13,1.5,0;7,1.5,0;7,.5,0;12,.5,0;12,1.5,0;8,1.5,0;8,.5,0;11,.5,0;11,1.5,0;9,1.5,0;9,.5,0;10,.5,0;10,1.5,0;

Duplicates ChEBI46050

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46050.sdf

Formula	C₂₂H₄₆
MW	310.61
InChIKey	HOWGUJZVBDQJKV-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	19
Unbranched_Chain	22
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	12.35
logP	8.8282
PSA	0
MR	107.868
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.54613
PM7_Total_Energy_ev	-3326.17164
PM7_Electronic_Energy_ev	-25681.99684
PM7_Dipole_Debye	0.00527
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.773
PM7_LUMO_Energy_ev	3.767
PM7_COSMO_Area_square_ang	476.66
PM7_COSMO_Volue_cubic_ang	492.61
PM7_Electron_Affinity_ev	-3.767
PM7_Ionization_Energy_ev	10.773
PM7_Energy_Gap_ev	14.54
PM7_Global_Hardness_ev	7.27
PM7_Global_Softness_ev	0.1375515818431912
PM7_Chemical_Potential_ev	-3.503
PM7_Electronigativity_ev	3.503
PM7_Back_Donation_Energy_ev	-1.8175
PM7_Electrophilicity_ev	0.8439483493810179
OPENEYE_Name	docosane
SMILES	CCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC
InChI	1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChI_3D	1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
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:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:68nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s1;s1;s1;s2;s2;s2;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;s22;/rC:;20,1,0;0,1,0;19,1,0;1,1,0;18,1,0;2,1,0;17,1,0;3,1,0;16,1,0;4,1,0;15,1,0;5,1,0;14,1,0;6,1,0;13,1,0;7,1,0;12,1,0;8,1,0;11,1,0;9,1,0;10,1,0;.5,0,0;0,-.5,0;-.5,0,0;20,1.5,0;20,.5,0;20.5,1,0;0,1.5,0;-.5,1,0;19,.5,0;19,1.5,0;1,1.5,0;1,.5,0;18,.5,0;18,1.5,0;2,1.5,0;2,.5,0;17,.5,0;17,1.5,0;3,1.5,0;3,.5,0;16,.5,0;16,1.5,0;4,1.5,0;4,.5,0;15,.5,0;15,1.5,0;5,1.5,0;5,.5,0;14,.5,0;14,1.5,0;6,1.5,0;6,.5,0;13,.5,0;13,1.5,0;7,1.5,0;7,.5,0;12,.5,0;12,1.5,0;8,1.5,0;8,.5,0;11,.5,0;11,1.5,0;9,1.5,0;9,.5,0;10,.5,0;10,1.5,0;
Duplicates	ChEBI46050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46050.sdf