CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186265_m2_s0_p7 (2528104)

Formula C₁₀H₂₅N₃O₂

MW 219.33

InChIKey IGKTXUUNULPACT-KHJZBCMTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -2.5627

PSA 109.19

MR 63.9454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.10894

PM7_Total_Energy_ev -2700.94688

PM7_Electronic_Energy_ev -19337.93338

PM7_Dipole_Debye 6.68586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.497

PM7_LUMO_Energy_ev -6.047

PM7_COSMO_Area_square_ang 254.69

PM7_COSMO_Volue_cubic_ang 291.34

PM7_Electron_Affinity_ev 6.047

PM7_Ionization_Energy_ev 16.497

PM7_Energy_Gap_ev 10.45

PM7_Global_Hardness_ev 5.225

PM7_Global_Softness_ev 0.19138755980861244

PM7_Chemical_Potential_ev -11.272

PM7_Electronigativity_ev 11.272

PM7_Back_Donation_Energy_ev -1.30625

PM7_Electrophilicity_ev 12.158658755980861

OPENEYE_Name (3~{R})-3-azaniumyl-6-(4-azaniumylbutylammonio)hexanoate

SMILES C(=O)(CC(CCC[NH2+]CCCC[NH3+])[NH3+])[O-]

Canonical_SMILES [NH3+]CCCC[NH2+]CCC[C@H](CC(=O)O)[NH3+]

InChI 1/C10H23N3O2/c11-5-1-2-6-13-7-3-4-9(12)8-10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/p+2/fC10H25N3O2/h11-13H/q+2

InChI_3D 1S/C10H23N3O2/c11-5-1-2-6-13-7-3-4-9(12)8-10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/p+3/t9-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,2,10,1,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:40cCCCCCCCCCCN+N+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s2s6;s7;s10;s8s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s11;s12;s13;/rC:;-.5,-.866,0;-4.5,-7.7942,0;-4,-6.9282,0;-2,-3.4641,0;-1.5,-2.5981,0;-5,-8.6603,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.866,-1.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.567,-5.4462,0;-5.75,-9.9593,0;-2.299,-.9821,0;-3.433,-4.9462,0;

Duplicates CHEMBL5186265_m2_s0_p7;CHEMBL5221769_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p7.sdf

Formula	C₁₀H₂₅N₃O₂
MW	219.33
InChIKey	IGKTXUUNULPACT-KHJZBCMTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-2.5627
PSA	109.19
MR	63.9454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.10894
PM7_Total_Energy_ev	-2700.94688
PM7_Electronic_Energy_ev	-19337.93338
PM7_Dipole_Debye	6.68586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.497
PM7_LUMO_Energy_ev	-6.047
PM7_COSMO_Area_square_ang	254.69
PM7_COSMO_Volue_cubic_ang	291.34
PM7_Electron_Affinity_ev	6.047
PM7_Ionization_Energy_ev	16.497
PM7_Energy_Gap_ev	10.45
PM7_Global_Hardness_ev	5.225
PM7_Global_Softness_ev	0.19138755980861244
PM7_Chemical_Potential_ev	-11.272
PM7_Electronigativity_ev	11.272
PM7_Back_Donation_Energy_ev	-1.30625
PM7_Electrophilicity_ev	12.158658755980861
OPENEYE_Name	(3~{R})-3-azaniumyl-6-(4-azaniumylbutylammonio)hexanoate
SMILES	C(=O)(CC(CCC[NH2+]CCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCC[C@H](CC(=O)O)[NH3+]
InChI	1/C10H23N3O2/c11-5-1-2-6-13-7-3-4-9(12)8-10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/p+2/fC10H25N3O2/h11-13H/q+2
InChI_3D	1S/C10H23N3O2/c11-5-1-2-6-13-7-3-4-9(12)8-10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/p+3/t9-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,2,10,1,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:40cCCCCCCCCCCN+N+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s2s6;s7;s10;s8s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s11;s12;s13;/rC:;-.5,-.866,0;-4.5,-7.7942,0;-4,-6.9282,0;-2,-3.4641,0;-1.5,-2.5981,0;-5,-8.6603,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.866,-1.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.567,-5.4462,0;-5.75,-9.9593,0;-2.299,-.9821,0;-3.433,-4.9462,0;
Duplicates	CHEMBL5186265_m2_s0_p7;CHEMBL5221769_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p7.sdf