CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31720_m1_s0_p7 (9713)

Formula C₁₁H₂₆N

MW 172.33

InChIKey NKGYBXHAQAKSSG-VDKRHGSJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 2.173

PSA 16.61

MR 59.0504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.79278

PM7_Total_Energy_ev -1883.45802

PM7_Electronic_Energy_ev -12820.00868

PM7_Dipole_Debye 8.71107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.795

PM7_LUMO_Energy_ev -3.489

PM7_COSMO_Area_square_ang 258.69

PM7_COSMO_Volue_cubic_ang 276.7

PM7_Electron_Affinity_ev 3.489

PM7_Ionization_Energy_ev 13.795

PM7_Energy_Gap_ev 10.306

PM7_Global_Hardness_ev 5.153

PM7_Global_Softness_ev 0.19406171162429653

PM7_Chemical_Potential_ev -8.642

PM7_Electronigativity_ev 8.642

PM7_Back_Donation_Energy_ev -1.28825

PM7_Electrophilicity_ev 7.246668348534834

OPENEYE_Name [(1~{S})-1,5-dimethylhexyl]-isopropyl-ammonium

SMILES CC(C)CCCC(C)[NH2+]C(C)C

Canonical_SMILES CC(CCC[C@@H]([NH2+]C(C)C)C)C

InChI 1/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/p+1/fC11H26N/h12H/q+1

InChI_3D 1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)/F:m/E:m/rA:38cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s3s4;s5s8;s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;/rC:;-1,1,0;3,3,0;5,3,0;5,1,0;2,1,0;1,1,0;3,1,0;0,1,0;4,3,0;4,1,0;4,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,3.5,0;3,2.5,0;2.5,3,0;5,2.5,0;5,3.5,0;5.5,3,0;5,1.5,0;5,.5,0;5.5,1,0;2,1.5,0;2,.5,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;0,1.5,0;4,3.5,0;4,.5,0;3.5,2,0;4.5,2,0;

Duplicates ChEBI31720_m1_s0_p7;ChEBI134804_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p7.sdf

Formula	C₁₁H₂₆N
MW	172.33
InChIKey	NKGYBXHAQAKSSG-VDKRHGSJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	2.173
PSA	16.61
MR	59.0504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.79278
PM7_Total_Energy_ev	-1883.45802
PM7_Electronic_Energy_ev	-12820.00868
PM7_Dipole_Debye	8.71107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.795
PM7_LUMO_Energy_ev	-3.489
PM7_COSMO_Area_square_ang	258.69
PM7_COSMO_Volue_cubic_ang	276.7
PM7_Electron_Affinity_ev	3.489
PM7_Ionization_Energy_ev	13.795
PM7_Energy_Gap_ev	10.306
PM7_Global_Hardness_ev	5.153
PM7_Global_Softness_ev	0.19406171162429653
PM7_Chemical_Potential_ev	-8.642
PM7_Electronigativity_ev	8.642
PM7_Back_Donation_Energy_ev	-1.28825
PM7_Electrophilicity_ev	7.246668348534834
OPENEYE_Name	[(1~{S})-1,5-dimethylhexyl]-isopropyl-ammonium
SMILES	CC(C)CCCC(C)[NH2+]C(C)C
Canonical_SMILES	CC(CCC[C@@H]([NH2+]C(C)C)C)C
InChI	1/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/p+1/fC11H26N/h12H/q+1
InChI_3D	1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)/F:m/E:m/rA:38cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s3s4;s5s8;s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;/rC:;-1,1,0;3,3,0;5,3,0;5,1,0;2,1,0;1,1,0;3,1,0;0,1,0;4,3,0;4,1,0;4,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,3.5,0;3,2.5,0;2.5,3,0;5,2.5,0;5,3.5,0;5.5,3,0;5,1.5,0;5,.5,0;5.5,1,0;2,1.5,0;2,.5,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;0,1.5,0;4,3.5,0;4,.5,0;3.5,2,0;4.5,2,0;
Duplicates	ChEBI31720_m1_s0_p7;ChEBI134804_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p7.sdf