CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5699_m1_p7 (2441)

Formula C₁₀H₂₆N₂

MW 174.33

InChIKey TXXWBTOATXBWDR-HYEKOQBGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 38

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP -1.1642

PSA 8.88

MR 58.4914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 308.94044

PM7_Total_Energy_ev -1937.16481

PM7_Electronic_Energy_ev -12652.3302

PM7_Dipole_Debye 2.95458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.89

PM7_LUMO_Energy_ev -6.074

PM7_COSMO_Area_square_ang 264.38

PM7_COSMO_Volue_cubic_ang 275.25

PM7_Electron_Affinity_ev 6.074

PM7_Ionization_Energy_ev 17.89

PM7_Energy_Gap_ev 11.816

PM7_Global_Hardness_ev 5.908

PM7_Global_Softness_ev 0.16926201760324983

PM7_Chemical_Potential_ev -11.982

PM7_Electronigativity_ev 11.982

PM7_Back_Donation_Energy_ev -1.477

PM7_Electrophilicity_ev 12.150332092078537

OPENEYE_Name 6-(dimethylammonio)hexyl-dimethyl-ammonium

SMILES C[NH+](C)CCCCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCCCC[NH+](C)C)C

InChI 1/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3/p+2/fC10H26N2/h11-12H/q+2

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

AuxInfo 1/1/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)/F:m/E:m/rA:38nCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;/rC:;-1,1,0;7,2,0;8,1,0;3,1,0;4,1,0;2,1,0;5,1,0;1,1,0;6,1,0;0,1,0;7,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;6.5,2,0;7.5,2,0;7,2.5,0;8,.5,0;8,1.5,0;8.5,1,0;3,.5,0;3,1.5,0;4,1.5,0;4,.5,0;2,.5,0;2,1.5,0;5,1.5,0;5,.5,0;1,.5,0;1,1.5,0;6,1.5,0;6,.5,0;0,1.5,0;7,.5,0;

Duplicates ChEBI5699_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p7.sdf

Formula	C₁₀H₂₆N₂
MW	174.33
InChIKey	TXXWBTOATXBWDR-HYEKOQBGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	38
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	-1.1642
PSA	8.88
MR	58.4914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	308.94044
PM7_Total_Energy_ev	-1937.16481
PM7_Electronic_Energy_ev	-12652.3302
PM7_Dipole_Debye	2.95458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.89
PM7_LUMO_Energy_ev	-6.074
PM7_COSMO_Area_square_ang	264.38
PM7_COSMO_Volue_cubic_ang	275.25
PM7_Electron_Affinity_ev	6.074
PM7_Ionization_Energy_ev	17.89
PM7_Energy_Gap_ev	11.816
PM7_Global_Hardness_ev	5.908
PM7_Global_Softness_ev	0.16926201760324983
PM7_Chemical_Potential_ev	-11.982
PM7_Electronigativity_ev	11.982
PM7_Back_Donation_Energy_ev	-1.477
PM7_Electrophilicity_ev	12.150332092078537
OPENEYE_Name	6-(dimethylammonio)hexyl-dimethyl-ammonium
SMILES	C[NH+](C)CCCCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCCCC[NH+](C)C)C
InChI	1/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3/p+2/fC10H26N2/h11-12H/q+2
InChI_3D	1S/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:38nCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;/rC:;-1,1,0;7,2,0;8,1,0;3,1,0;4,1,0;2,1,0;5,1,0;1,1,0;6,1,0;0,1,0;7,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;6.5,2,0;7.5,2,0;7,2.5,0;8,.5,0;8,1.5,0;8.5,1,0;3,.5,0;3,1.5,0;4,1.5,0;4,.5,0;2,.5,0;2,1.5,0;5,1.5,0;5,.5,0;1,.5,0;1,1.5,0;6,1.5,0;6,.5,0;0,1.5,0;7,.5,0;
Duplicates	ChEBI5699_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m1_p7.sdf