CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110100_s0_p7 (10894)

Formula C₁₆H₃₆N₆

MW 312.5

InChIKey BFAMLUAYNATHFN-PXKKCKFHNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 6

HB_Acceptor 0

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -0.75

logP -2.8674

PSA 140.54

MR 96.2938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 885.62537

PM7_Total_Energy_ev -3530.11081

PM7_Electronic_Energy_ev -28377.5949

PM7_Dipole_Debye 3.76777

PM7_Point_Group C2

PM7_HOMO_Energy_ev -19.368

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 401.86

PM7_COSMO_Volue_cubic_ang 437.83

PM7_Electron_Affinity_ev -0.009

PM7_Ionization_Energy_ev -8.303

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.5208508972660484

OPENEYE_Name [(1~{S})-1-(aminomethyl)-3-azaniumyl-propyl]-[[4-[[[(1~{S})-1-(aminomethyl)-3-azaniumyl-propyl]ammonio]methyl]phenyl]methyl]ammonium

SMILES c1cc(ccc1C[NH2+]C(CC[NH3+])CN)C[NH2+]C(CC[NH3+])CN

Canonical_SMILES NC[C@@H]([NH2+]Cc1ccc(cc1)C[NH2+][C@@H](CC[NH3+])CN)CC[NH3+]

InChI 1/C16H32N6/c17-7-5-15(9-19)21-11-13-1-2-14(4-3-13)12-22-16(10-20)6-8-18/h1-4,15-16,21-22H,5-12,17-20H2/p+4/fC16H36N6/h17-18,21-22H/q+4

InChI_3D 1S/C16H32N6/c17-7-5-15(9-19)21-11-13-1-2-14(4-3-13)12-22-16(10-20)6-8-18/h1-4,15-16,21-22H,5-12,17-20H2/p+4/t15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,13,14,7,8,5,6,15,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCN+N+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;;;s9;s10;;;s9s13;s10s14;s11;s12;s13;s14;s7s15;s8s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s17;s18;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1,-3,0;1,5.0104,0;-2,-3,0;2,5.0104,0;1,-3,0;-1,5.0104,0;0,-3,0;0,5.0104,0;-3,-3,0;3,5.0104,0;2,-3,0;-2,5.0104,0;0,-2,0;0,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-1,-2.5,0;-1,-3.5,0;1,4.5104,0;1,5.5104,0;-2,-3.5,0;-2,-2.5,0;2,5.5104,0;2,4.5104,0;1,-2.5,0;1,-3.5,0;-1,4.5104,0;-1,5.5104,0;0,-3.5,0;0,5.5104,0;-3,-3.5,0;-3,-2.5,0;3,5.5104,0;3,4.5104,0;2.25,-2.567,0;2.25,-3.433,0;-2.25,4.5774,0;-2.25,5.4434,0;.5,-2,0;-.5,4.0104,0;-3.5,-3,0;3.5,5.0104,0;-.5,-2,0;.5,4.0104,0;

Duplicates CHEMBL110100_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p7.sdf

Formula	C₁₆H₃₆N₆
MW	312.5
InChIKey	BFAMLUAYNATHFN-PXKKCKFHNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	6
HB_Acceptor	0
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-0.75
logP	-2.8674
PSA	140.54
MR	96.2938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	885.62537
PM7_Total_Energy_ev	-3530.11081
PM7_Electronic_Energy_ev	-28377.5949
PM7_Dipole_Debye	3.76777
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-19.368
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	401.86
PM7_COSMO_Volue_cubic_ang	437.83
PM7_Electron_Affinity_ev	-0.009
PM7_Ionization_Energy_ev	-8.303
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.5208508972660484
OPENEYE_Name	[(1~{S})-1-(aminomethyl)-3-azaniumyl-propyl]-[[4-[[[(1~{S})-1-(aminomethyl)-3-azaniumyl-propyl]ammonio]methyl]phenyl]methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]C(CC[NH3+])CN)C[NH2+]C(CC[NH3+])CN
Canonical_SMILES	NC[C@@H]([NH2+]Cc1ccc(cc1)C[NH2+][C@@H](CC[NH3+])CN)CC[NH3+]
InChI	1/C16H32N6/c17-7-5-15(9-19)21-11-13-1-2-14(4-3-13)12-22-16(10-20)6-8-18/h1-4,15-16,21-22H,5-12,17-20H2/p+4/fC16H36N6/h17-18,21-22H/q+4
InChI_3D	1S/C16H32N6/c17-7-5-15(9-19)21-11-13-1-2-14(4-3-13)12-22-16(10-20)6-8-18/h1-4,15-16,21-22H,5-12,17-20H2/p+4/t15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,13,14,7,8,5,6,15,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCN+N+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;;;s9;s10;;;s9s13;s10s14;s11;s12;s13;s14;s7s15;s8s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s17;s18;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1,-3,0;1,5.0104,0;-2,-3,0;2,5.0104,0;1,-3,0;-1,5.0104,0;0,-3,0;0,5.0104,0;-3,-3,0;3,5.0104,0;2,-3,0;-2,5.0104,0;0,-2,0;0,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-1,-2.5,0;-1,-3.5,0;1,4.5104,0;1,5.5104,0;-2,-3.5,0;-2,-2.5,0;2,5.5104,0;2,4.5104,0;1,-2.5,0;1,-3.5,0;-1,4.5104,0;-1,5.5104,0;0,-3.5,0;0,5.5104,0;-3,-3.5,0;-3,-2.5,0;3,5.5104,0;3,4.5104,0;2.25,-2.567,0;2.25,-3.433,0;-2.25,4.5774,0;-2.25,5.4434,0;.5,-2,0;-.5,4.0104,0;-3.5,-3,0;3.5,5.0104,0;-.5,-2,0;.5,4.0104,0;
Duplicates	CHEMBL110100_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p7.sdf