CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34446 (10960)

Formula C₁₈H₂₉N

MW 259.43

InChIKey IZQMXCVZGSWCLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 19

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 5.56

logP 6.09948

PSA 23.79

MR 86.967

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.78853

PM7_Total_Energy_ev -2787.97928

PM7_Electronic_Energy_ev -21609.07618

PM7_Dipole_Debye 3.91688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev 0.666

PM7_COSMO_Area_square_ang 340.2

PM7_COSMO_Volue_cubic_ang 405.96

PM7_Electron_Affinity_ev -0.666

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 10.419

PM7_Global_Hardness_ev 5.2095

PM7_Global_Softness_ev 0.1919570016316345

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.302375

PM7_Electrophilicity_ev 1.9813218399078607

OPENEYE_Name (4~{Z},7~{Z},10~{Z})-octadeca-4,7,10-trienenitrile

SMILES C(#N)CCC=CCC=CCC=CCCCCCCC

Canonical_SMILES CCCCCCC/C=CC/C=CC/C=CCCC#N

InChI 1/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3

InChI_3D 1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14-

AuxInfo 1/0/N:8,14,16,18,17,15,13,7,5,11,3,2,10,4,6,12,9,1,19/rA:48nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;w4;w5;;s1;s2s4;s3s5;s6s9;s7;s8;s13;s14;s15;s16s17;t1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;5.5,-.866,0;6,-1.7321,0;3.5,-.866,0;8,-1.7321,0;3,0,0;8.5,-2.5981,0;15.5,-2.5981,0;1,0,0;4.5,-.866,0;7,-1.7321,0;2,0,0;9.5,-2.5981,0;14.5,-2.5981,0;10.5,-2.5981,0;13.5,-2.5981,0;11.5,-2.5981,0;12.5,-2.5981,0;-1,0,0;5.75,-.433,0;5.75,-2.1651,0;3.25,-1.299,0;8.25,-1.299,0;3.25,.433,0;8.25,-3.0311,0;15.5,-2.0981,0;15.5,-3.0981,0;16,-2.5981,0;1,.5,0;1,-.5,0;4.5,-1.366,0;4.5,-.366,0;7,-1.2321,0;7,-2.2321,0;2,-.5,0;2,.5,0;9.5,-2.0981,0;9.5,-3.0981,0;14.5,-3.0981,0;14.5,-2.0981,0;10.5,-2.0981,0;10.5,-3.0981,0;13.5,-3.0981,0;13.5,-2.0981,0;11.5,-2.0981,0;11.5,-3.0981,0;12.5,-3.0981,0;12.5,-2.0981,0;

Duplicates ChEBI34446

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34446.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34446.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34446.sdf

Formula	C₁₈H₂₉N
MW	259.43
InChIKey	IZQMXCVZGSWCLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	19
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	5.56
logP	6.09948
PSA	23.79
MR	86.967
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.78853
PM7_Total_Energy_ev	-2787.97928
PM7_Electronic_Energy_ev	-21609.07618
PM7_Dipole_Debye	3.91688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	0.666
PM7_COSMO_Area_square_ang	340.2
PM7_COSMO_Volue_cubic_ang	405.96
PM7_Electron_Affinity_ev	-0.666
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	10.419
PM7_Global_Hardness_ev	5.2095
PM7_Global_Softness_ev	0.1919570016316345
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.302375
PM7_Electrophilicity_ev	1.9813218399078607
OPENEYE_Name	(4~{Z},7~{Z},10~{Z})-octadeca-4,7,10-trienenitrile
SMILES	C(#N)CCC=CCC=CCC=CCCCCCCC
Canonical_SMILES	CCCCCCC/C=CC/C=CC/C=CCCC#N
InChI	1/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3
InChI_3D	1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14-
AuxInfo	1/0/N:8,14,16,18,17,15,13,7,5,11,3,2,10,4,6,12,9,1,19/rA:48nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;w4;w5;;s1;s2s4;s3s5;s6s9;s7;s8;s13;s14;s15;s16s17;t1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;5.5,-.866,0;6,-1.7321,0;3.5,-.866,0;8,-1.7321,0;3,0,0;8.5,-2.5981,0;15.5,-2.5981,0;1,0,0;4.5,-.866,0;7,-1.7321,0;2,0,0;9.5,-2.5981,0;14.5,-2.5981,0;10.5,-2.5981,0;13.5,-2.5981,0;11.5,-2.5981,0;12.5,-2.5981,0;-1,0,0;5.75,-.433,0;5.75,-2.1651,0;3.25,-1.299,0;8.25,-1.299,0;3.25,.433,0;8.25,-3.0311,0;15.5,-2.0981,0;15.5,-3.0981,0;16,-2.5981,0;1,.5,0;1,-.5,0;4.5,-1.366,0;4.5,-.366,0;7,-1.2321,0;7,-2.2321,0;2,-.5,0;2,.5,0;9.5,-2.0981,0;9.5,-3.0981,0;14.5,-3.0981,0;14.5,-2.0981,0;10.5,-2.0981,0;10.5,-3.0981,0;13.5,-3.0981,0;13.5,-2.0981,0;11.5,-2.0981,0;11.5,-3.0981,0;12.5,-3.0981,0;12.5,-2.0981,0;
Duplicates	ChEBI34446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34446.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34446.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34446.sdf