CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104187_s0_p7 (4330)

Formula C₂₂H₅₁N₃

MW 357.67

InChIKey KMADGIPBKUIAFY-MKPKVKGFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.22

logP 4.4709

PSA 70.27

MR 118.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 253.71939

PM7_Total_Energy_ev -3936.37027

PM7_Electronic_Energy_ev -32224.01798

PM7_Dipole_Debye 77.85933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.679

PM7_LUMO_Energy_ev -6.087

PM7_COSMO_Area_square_ang 523.17

PM7_COSMO_Volue_cubic_ang 546.75

PM7_Electron_Affinity_ev 6.087

PM7_Ionization_Energy_ev 12.679

PM7_Energy_Gap_ev 6.592

PM7_Global_Hardness_ev 3.296

PM7_Global_Softness_ev 0.30339805825242716

PM7_Chemical_Potential_ev -9.383

PM7_Electronigativity_ev 9.383

PM7_Back_Donation_Energy_ev -0.824

PM7_Electrophilicity_ev 13.355687044902913

OPENEYE_Name [(2~{S})-2-amino-6-azaniumyl-hexyl]-hexadecyl-ammonium

SMILES CCCCCCCCCCCCCCCC[NH2+]CC(CCCC[NH3+])N

Canonical_SMILES CCCCCCCCCCCCCCCC[NH2+]C[C@H](CCCC[NH3+])N

InChI 1/C22H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-21-22(24)18-15-16-19-23/h22,25H,2-21,23-24H2,1H3/p+2/fC22H51N3/h23,25H/q+2

InChI_3D 1S/C22H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-21-22(24)18-15-16-19-23/h22,25H,2-21,23-24H2,1H3/p+2/t22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18,19,20,21,22,23,24,25/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s14;s15;s15;s17;s16;;s18s21;s19;s22;s20s21;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s23;s25;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,8,0;2,8,0;3,8,0;4,8,0;5,8,0;12,8,0;6,8,0;13,8,0;11,8,0;14,8,0;7,8,0;9,8,0;10,8,0;15,8,0;10,9,0;8,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;0,8.5,0;-.5,8,0;1,7.5,0;1,8.5,0;2,7.5,0;2,8.5,0;3,7.5,0;3,8.5,0;4,7.5,0;4,8.5,0;5,7.5,0;5,8.5,0;12,8.5,0;12,7.5,0;6,7.5,0;6,8.5,0;13,7.5,0;13,8.5,0;11,8.5,0;11,7.5,0;14,7.5,0;14,8.5,0;7,7.5,0;7,8.5,0;9,8.5,0;9,7.5,0;10,7.5,0;15,7.5,0;15,8.5,0;10.433,9.25,0;9.567,9.25,0;8,7.5,0;15.5,8,0;8,8.5,0;

Duplicates CHEMBL104187_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104187_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104187_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104187_s0_p7.sdf

Formula	C₂₂H₅₁N₃
MW	357.67
InChIKey	KMADGIPBKUIAFY-MKPKVKGFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.22
logP	4.4709
PSA	70.27
MR	118.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	253.71939
PM7_Total_Energy_ev	-3936.37027
PM7_Electronic_Energy_ev	-32224.01798
PM7_Dipole_Debye	77.85933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.679
PM7_LUMO_Energy_ev	-6.087
PM7_COSMO_Area_square_ang	523.17
PM7_COSMO_Volue_cubic_ang	546.75
PM7_Electron_Affinity_ev	6.087
PM7_Ionization_Energy_ev	12.679
PM7_Energy_Gap_ev	6.592
PM7_Global_Hardness_ev	3.296
PM7_Global_Softness_ev	0.30339805825242716
PM7_Chemical_Potential_ev	-9.383
PM7_Electronigativity_ev	9.383
PM7_Back_Donation_Energy_ev	-0.824
PM7_Electrophilicity_ev	13.355687044902913
OPENEYE_Name	[(2~{S})-2-amino-6-azaniumyl-hexyl]-hexadecyl-ammonium
SMILES	CCCCCCCCCCCCCCCC[NH2+]CC(CCCC[NH3+])N
Canonical_SMILES	CCCCCCCCCCCCCCCC[NH2+]C[C@H](CCCC[NH3+])N
InChI	1/C22H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-21-22(24)18-15-16-19-23/h22,25H,2-21,23-24H2,1H3/p+2/fC22H51N3/h23,25H/q+2
InChI_3D	1S/C22H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-21-22(24)18-15-16-19-23/h22,25H,2-21,23-24H2,1H3/p+2/t22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18,19,20,21,22,23,24,25/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s14;s15;s15;s17;s16;;s18s21;s19;s22;s20s21;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s23;s25;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,8,0;2,8,0;3,8,0;4,8,0;5,8,0;12,8,0;6,8,0;13,8,0;11,8,0;14,8,0;7,8,0;9,8,0;10,8,0;15,8,0;10,9,0;8,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;0,8.5,0;-.5,8,0;1,7.5,0;1,8.5,0;2,7.5,0;2,8.5,0;3,7.5,0;3,8.5,0;4,7.5,0;4,8.5,0;5,7.5,0;5,8.5,0;12,8.5,0;12,7.5,0;6,7.5,0;6,8.5,0;13,7.5,0;13,8.5,0;11,8.5,0;11,7.5,0;14,7.5,0;14,8.5,0;7,7.5,0;7,8.5,0;9,8.5,0;9,7.5,0;10,7.5,0;15,7.5,0;15,8.5,0;10.433,9.25,0;9.567,9.25,0;8,7.5,0;15.5,8,0;8,8.5,0;
Duplicates	CHEMBL104187_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104187_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104187_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104187_s0_p7.sdf