CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183260 (98088)

Formula C₂₂H₄₁N

MW 319.57

InChIKey DYWJAEXIUOQBMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 23

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.85

logP 8.10788

PSA 23.79

MR 107.143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.9075

PM7_Total_Energy_ev -3443.29152

PM7_Electronic_Energy_ev -31236.45793

PM7_Dipole_Debye 3.43768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev 1.146

PM7_COSMO_Area_square_ang 401.58

PM7_COSMO_Volue_cubic_ang 508.31

PM7_Electron_Affinity_ev -1.146

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 10.795

PM7_Global_Hardness_ev 5.3975

PM7_Global_Softness_ev 0.18527095877721167

PM7_Chemical_Potential_ev -4.2515

PM7_Electronigativity_ev 4.2515

PM7_Back_Donation_Energy_ev -1.349375

PM7_Electrophilicity_ev 1.6744096572487264

OPENEYE_Name (~{Z})-docos-9-enenitrile

SMILES C(#N)CCCCCCCC=CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC/C=CCCCCCCCC#N

InChI 1/C22H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h13-14H,2-12,15-21H2,1H3

InChI_3D 1S/C22H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h13-14H,2-12,15-21H2,1H3/b14-13-

AuxInfo 1/0/N:4,8,12,16,19,21,22,20,18,15,11,7,3,2,6,10,14,17,13,9,5,1,23/rA:64nCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15;s16;s18;s19;s20s21;t1;s2;s3;s4;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:;8,0,0;8.5,-.866,0;2.5,-11.2583,0;1,0,0;7,0,0;8,-1.7321,0;3,-10.3923,0;2,0,0;6,0,0;7.5,-2.5981,0;3.5,-9.5263,0;3,0,0;5,0,0;7,-3.4641,0;4,-8.6603,0;4,0,0;6.5,-4.3301,0;4.5,-7.7942,0;6,-5.1962,0;5,-6.9282,0;5.5,-6.0622,0;-1,0,0;8.25,.433,0;9,-.866,0;2.067,-11.0083,0;2.933,-11.5083,0;2.25,-11.6913,0;1,.5,0;1,-.5,0;7,-.5,0;7,.5,0;7.567,-1.4821,0;8.433,-1.9821,0;3.433,-10.6423,0;2.567,-10.1423,0;2,.5,0;2,-.5,0;6,-.5,0;6,.5,0;7.067,-2.3481,0;7.933,-2.8481,0;3.933,-9.7763,0;3.067,-9.2763,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;6.567,-3.2141,0;7.433,-3.7141,0;4.433,-8.9103,0;3.567,-8.4103,0;4,.5,0;4,-.5,0;6.067,-4.0801,0;6.933,-4.5801,0;4.933,-8.0442,0;4.067,-7.5442,0;5.567,-4.9462,0;6.433,-5.4462,0;5.433,-7.1782,0;4.567,-6.6782,0;5.067,-5.8122,0;5.933,-6.3122,0;

Duplicates ChEBI183260

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183260.sdf

Formula	C₂₂H₄₁N
MW	319.57
InChIKey	DYWJAEXIUOQBMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	23
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.85
logP	8.10788
PSA	23.79
MR	107.143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.9075
PM7_Total_Energy_ev	-3443.29152
PM7_Electronic_Energy_ev	-31236.45793
PM7_Dipole_Debye	3.43768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	1.146
PM7_COSMO_Area_square_ang	401.58
PM7_COSMO_Volue_cubic_ang	508.31
PM7_Electron_Affinity_ev	-1.146
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	10.795
PM7_Global_Hardness_ev	5.3975
PM7_Global_Softness_ev	0.18527095877721167
PM7_Chemical_Potential_ev	-4.2515
PM7_Electronigativity_ev	4.2515
PM7_Back_Donation_Energy_ev	-1.349375
PM7_Electrophilicity_ev	1.6744096572487264
OPENEYE_Name	(~{Z})-docos-9-enenitrile
SMILES	C(#N)CCCCCCCC=CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC/C=CCCCCCCCC#N
InChI	1/C22H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h13-14H,2-12,15-21H2,1H3
InChI_3D	1S/C22H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h13-14H,2-12,15-21H2,1H3/b14-13-
AuxInfo	1/0/N:4,8,12,16,19,21,22,20,18,15,11,7,3,2,6,10,14,17,13,9,5,1,23/rA:64nCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15;s16;s18;s19;s20s21;t1;s2;s3;s4;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:;8,0,0;8.5,-.866,0;2.5,-11.2583,0;1,0,0;7,0,0;8,-1.7321,0;3,-10.3923,0;2,0,0;6,0,0;7.5,-2.5981,0;3.5,-9.5263,0;3,0,0;5,0,0;7,-3.4641,0;4,-8.6603,0;4,0,0;6.5,-4.3301,0;4.5,-7.7942,0;6,-5.1962,0;5,-6.9282,0;5.5,-6.0622,0;-1,0,0;8.25,.433,0;9,-.866,0;2.067,-11.0083,0;2.933,-11.5083,0;2.25,-11.6913,0;1,.5,0;1,-.5,0;7,-.5,0;7,.5,0;7.567,-1.4821,0;8.433,-1.9821,0;3.433,-10.6423,0;2.567,-10.1423,0;2,.5,0;2,-.5,0;6,-.5,0;6,.5,0;7.067,-2.3481,0;7.933,-2.8481,0;3.933,-9.7763,0;3.067,-9.2763,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;6.567,-3.2141,0;7.433,-3.7141,0;4.433,-8.9103,0;3.567,-8.4103,0;4,.5,0;4,-.5,0;6.067,-4.0801,0;6.933,-4.5801,0;4.933,-8.0442,0;4.067,-7.5442,0;5.567,-4.9462,0;6.433,-5.4462,0;5.433,-7.1782,0;4.567,-6.6782,0;5.067,-5.8122,0;5.933,-6.3122,0;
Duplicates	ChEBI183260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183260.sdf