CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106781_s0_p7 (7186)

Formula C₂₀H₄₇N₃

MW 329.61

InChIKey WVHHFNFSRWCZMU-APOYWPQFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 19

Unbranched_Chain 16

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 6.23

logP 3.6907

PSA 70.27

MR 108.986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.71848

PM7_Total_Energy_ev -3636.44838

PM7_Electronic_Energy_ev -29039.69557

PM7_Dipole_Debye 66.66296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.911

PM7_LUMO_Energy_ev -6.089

PM7_COSMO_Area_square_ang 483.04

PM7_COSMO_Volue_cubic_ang 505.65

PM7_Electron_Affinity_ev 6.089

PM7_Ionization_Energy_ev 12.911

PM7_Energy_Gap_ev 6.822

PM7_Global_Hardness_ev 3.411

PM7_Global_Softness_ev 0.2931691586045148

PM7_Chemical_Potential_ev -9.5

PM7_Electronigativity_ev 9.5

PM7_Back_Donation_Energy_ev -0.85275

PM7_Electrophilicity_ev 13.22925828202873

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

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

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

InChI 1/C20H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-19-20(22)16-13-14-17-21/h20,23H,2-19,21-22H2,1H3/p+2/fC20H47N3/h21,23H/q+2

InChI_3D 1S/C20H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-19-20(22)16-13-14-17-21/h20,23H,2-19,21-22H2,1H3/p+2/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19,20,21,22,23/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s15;s14;;s16s19;s17;s20;s18s19;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;s21;s21;s22;s22;s23;s21;s23;/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;-10,8,0;-4,8,0;-11,8,0;-9,8,0;-12,8,0;-5,8,0;-7,8,0;-8,8,0;-13,8,0;-8,9,0;-6,8,0;.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;-10,8.5,0;-10,7.5,0;-4,7.5,0;-4,8.5,0;-11,7.5,0;-11,8.5,0;-9,8.5,0;-9,7.5,0;-12,7.5,0;-12,8.5,0;-5,7.5,0;-5,8.5,0;-7,7.5,0;-7,8.5,0;-8,7.5,0;-13,7.5,0;-13,8.5,0;-8.433,9.25,0;-7.567,9.25,0;-6,7.5,0;-13.5,8,0;-6,8.5,0;

Duplicates CHEMBL106781_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106781_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106781_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106781_s0_p7.sdf

Formula	C₂₀H₄₇N₃
MW	329.61
InChIKey	WVHHFNFSRWCZMU-APOYWPQFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	19
Unbranched_Chain	16
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	6.23
logP	3.6907
PSA	70.27
MR	108.986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.71848
PM7_Total_Energy_ev	-3636.44838
PM7_Electronic_Energy_ev	-29039.69557
PM7_Dipole_Debye	66.66296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.911
PM7_LUMO_Energy_ev	-6.089
PM7_COSMO_Area_square_ang	483.04
PM7_COSMO_Volue_cubic_ang	505.65
PM7_Electron_Affinity_ev	6.089
PM7_Ionization_Energy_ev	12.911
PM7_Energy_Gap_ev	6.822
PM7_Global_Hardness_ev	3.411
PM7_Global_Softness_ev	0.2931691586045148
PM7_Chemical_Potential_ev	-9.5
PM7_Electronigativity_ev	9.5
PM7_Back_Donation_Energy_ev	-0.85275
PM7_Electrophilicity_ev	13.22925828202873
OPENEYE_Name	[(2~{S})-2-amino-6-azaniumyl-hexyl]-tetradecyl-ammonium
SMILES	CCCCCCCCCCCCCC[NH2+]CC(CCCC[NH3+])N
Canonical_SMILES	CCCCCCCCCCCCCC[NH2+]C[C@H](CCCC[NH3+])N
InChI	1/C20H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-19-20(22)16-13-14-17-21/h20,23H,2-19,21-22H2,1H3/p+2/fC20H47N3/h21,23H/q+2
InChI_3D	1S/C20H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-19-20(22)16-13-14-17-21/h20,23H,2-19,21-22H2,1H3/p+2/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19,20,21,22,23/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s15;s14;;s16s19;s17;s20;s18s19;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;s21;s21;s22;s22;s23;s21;s23;/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;-10,8,0;-4,8,0;-11,8,0;-9,8,0;-12,8,0;-5,8,0;-7,8,0;-8,8,0;-13,8,0;-8,9,0;-6,8,0;.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;-10,8.5,0;-10,7.5,0;-4,7.5,0;-4,8.5,0;-11,7.5,0;-11,8.5,0;-9,8.5,0;-9,7.5,0;-12,7.5,0;-12,8.5,0;-5,7.5,0;-5,8.5,0;-7,7.5,0;-7,8.5,0;-8,7.5,0;-13,7.5,0;-13,8.5,0;-8.433,9.25,0;-7.567,9.25,0;-6,7.5,0;-13.5,8,0;-6,8.5,0;
Duplicates	CHEMBL106781_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106781_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106781_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106781_s0_p7.sdf