CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189256 (103506)

Formula C₁₃H₂₄N₂

MW 208.35

InChIKey PEPIOVUNFZBCIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.0238

PSA 17.82

MR 66.752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.74797

PM7_Total_Energy_ev -2293.66492

PM7_Electronic_Energy_ev -14667.25813

PM7_Dipole_Debye 5.30937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 298.72

PM7_COSMO_Volue_cubic_ang 306.9

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 10.263

PM7_Global_Hardness_ev 5.1315

PM7_Global_Softness_ev 0.1948747929455325

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.282875

PM7_Electrophilicity_ev 1.816311629153269

OPENEYE_Name 1-decylimidazole

SMILES c1cn(cn1)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCn1cncc1

InChI 1/C13H24N2/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15/h10,12-13H,2-9,11H2,1H3

InChI_3D 1S/C13H24N2/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15/h10,12-13H,2-9,11H2,1H3

AuxInfo 1/0/N:4,5,6,7,8,9,10,11,12,1,13,2,3,14,15/rA:39nCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1d3;s2s3s13;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;5.493,6.5502,0;4.4931,6.5487,0;3.4931,6.5472,0;2.4931,6.5457,0;1.4931,6.5441,0;.4931,6.5426,0;.4946,5.5426,0;.4961,4.5426,0;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.4938,6.0502,0;5.4923,7.0502,0;5.993,6.551,0;4.4923,7.0487,0;4.4938,6.0487,0;3.4923,7.0472,0;3.4938,6.0472,0;2.4923,7.0457,0;2.4938,6.0457,0;1.4923,7.0441,0;1.4938,6.0441,0;.4923,7.0426,0;-.0069,6.5418,0;.9946,5.5434,0;-.0054,5.5418,0;.9961,4.5434,0;-.0039,4.5418,0;.9976,3.5434,0;-.0024,3.5418,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates ChEBI189256

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189256.sdf

Formula	C₁₃H₂₄N₂
MW	208.35
InChIKey	PEPIOVUNFZBCIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.0238
PSA	17.82
MR	66.752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.74797
PM7_Total_Energy_ev	-2293.66492
PM7_Electronic_Energy_ev	-14667.25813
PM7_Dipole_Debye	5.30937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	298.72
PM7_COSMO_Volue_cubic_ang	306.9
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	10.263
PM7_Global_Hardness_ev	5.1315
PM7_Global_Softness_ev	0.1948747929455325
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.282875
PM7_Electrophilicity_ev	1.816311629153269
OPENEYE_Name	1-decylimidazole
SMILES	c1cn(cn1)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCn1cncc1
InChI	1/C13H24N2/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15/h10,12-13H,2-9,11H2,1H3
InChI_3D	1S/C13H24N2/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15/h10,12-13H,2-9,11H2,1H3
AuxInfo	1/0/N:4,5,6,7,8,9,10,11,12,1,13,2,3,14,15/rA:39nCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1d3;s2s3s13;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;5.493,6.5502,0;4.4931,6.5487,0;3.4931,6.5472,0;2.4931,6.5457,0;1.4931,6.5441,0;.4931,6.5426,0;.4946,5.5426,0;.4961,4.5426,0;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.4938,6.0502,0;5.4923,7.0502,0;5.993,6.551,0;4.4923,7.0487,0;4.4938,6.0487,0;3.4923,7.0472,0;3.4938,6.0472,0;2.4923,7.0457,0;2.4938,6.0457,0;1.4923,7.0441,0;1.4938,6.0441,0;.4923,7.0426,0;-.0069,6.5418,0;.9946,5.5434,0;-.0054,5.5418,0;.9961,4.5434,0;-.0039,4.5418,0;.9976,3.5434,0;-.0024,3.5418,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	ChEBI189256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189256.sdf