CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5699_m1_p0 (2440)

Formula C₁₀H₂₄N₂

MW 172.31

InChIKey TXXWBTOATXBWDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.67

PSA 6.48

MR 55.976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.30122

PM7_Total_Energy_ev -1924.79166

PM7_Electronic_Energy_ev -12153.31133

PM7_Dipole_Debye 2.68044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev 3.013

PM7_COSMO_Area_square_ang 258.63

PM7_COSMO_Volue_cubic_ang 267.64

PM7_Electron_Affinity_ev -3.013

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 11.635

PM7_Global_Hardness_ev 5.8175

PM7_Global_Softness_ev 0.17189514396218306

PM7_Chemical_Potential_ev -2.8045

PM7_Electronigativity_ev 2.8045

PM7_Back_Donation_Energy_ev -1.454375

PM7_Electrophilicity_ev 0.6759965835840137

OPENEYE_Name ~{N},~{N},~{N}',~{N}'-tetramethylhexane-1,6-diamine

SMILES CN(C)CCCCCCN(C)C

Canonical_SMILES CN(CCCCCCN(C)C)C

InChI 1/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3

InChI_3D 1S/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36nCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s2s9;s3s4s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.866,1.5,0;6.0622,5.5,0;6.9282,4,0;2.5981,2.5,0;3.4641,3,0;1.7321,2,0;4.3301,3.5,0;.866,1.5,0;5.1962,4,0;0,1,0;6.0622,4.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;5.5622,5.5,0;6.5622,5.5,0;6.0622,6,0;6.6782,3.567,0;7.1782,4.433,0;7.3612,3.75,0;2.8481,2.067,0;2.3481,2.933,0;3.7141,2.567,0;3.2141,3.433,0;1.9821,1.567,0;1.4821,2.433,0;4.5801,3.067,0;4.0801,3.933,0;1.116,1.067,0;.616,1.933,0;4.9462,4.433,0;5.4462,3.567,0;

Duplicates ChEBI5699_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p0.sdf

Formula	C₁₀H₂₄N₂
MW	172.31
InChIKey	TXXWBTOATXBWDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.67
PSA	6.48
MR	55.976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.30122
PM7_Total_Energy_ev	-1924.79166
PM7_Electronic_Energy_ev	-12153.31133
PM7_Dipole_Debye	2.68044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	3.013
PM7_COSMO_Area_square_ang	258.63
PM7_COSMO_Volue_cubic_ang	267.64
PM7_Electron_Affinity_ev	-3.013
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	11.635
PM7_Global_Hardness_ev	5.8175
PM7_Global_Softness_ev	0.17189514396218306
PM7_Chemical_Potential_ev	-2.8045
PM7_Electronigativity_ev	2.8045
PM7_Back_Donation_Energy_ev	-1.454375
PM7_Electrophilicity_ev	0.6759965835840137
OPENEYE_Name	~{N},~{N},~{N}',~{N}'-tetramethylhexane-1,6-diamine
SMILES	CN(C)CCCCCCN(C)C
Canonical_SMILES	CN(CCCCCCN(C)C)C
InChI	1/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3
InChI_3D	1S/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36nCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s2s9;s3s4s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.866,1.5,0;6.0622,5.5,0;6.9282,4,0;2.5981,2.5,0;3.4641,3,0;1.7321,2,0;4.3301,3.5,0;.866,1.5,0;5.1962,4,0;0,1,0;6.0622,4.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;5.5622,5.5,0;6.5622,5.5,0;6.0622,6,0;6.6782,3.567,0;7.1782,4.433,0;7.3612,3.75,0;2.8481,2.067,0;2.3481,2.933,0;3.7141,2.567,0;3.2141,3.433,0;1.9821,1.567,0;1.4821,2.433,0;4.5801,3.067,0;4.0801,3.933,0;1.116,1.067,0;.616,1.933,0;4.9462,4.433,0;5.4462,3.567,0;
Duplicates	ChEBI5699_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p0.sdf