CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103698_s0_p7 (3807)

Formula C₈H₂₀N₄O₃

MW 220.27

InChIKey HSOWBFUPASCSBW-ABLMRWFQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -4.1788

PSA 149.32

MR 57.2388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.04536

PM7_Total_Energy_ev -2868.05854

PM7_Electronic_Energy_ev -18448.43236

PM7_Dipole_Debye 15.981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.378

PM7_LUMO_Energy_ev -6.687

PM7_COSMO_Area_square_ang 250.64

PM7_COSMO_Volue_cubic_ang 266.84

PM7_Electron_Affinity_ev 6.687

PM7_Ionization_Energy_ev 15.378

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -11.0325

PM7_Electronigativity_ev 11.0325

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 14.00483905764584

OPENEYE_Name (2~{R})-4-azaniumyl-2-[[(2~{S})-2,4-bis(azaniumyl)butanoyl]amino]butanoate

SMILES C(=O)(C(CC[NH3+])[NH3+])NC(C(=O)[O-])CC[NH3+]

Canonical_SMILES [NH3+]CC[C@@H](C(=O)N[C@@H](C(=O)O)CC[NH3+])[NH3+]

InChI 1/C8H18N4O3/c9-3-1-5(11)7(13)12-6(2-4-10)8(14)15/h5-6H,1-4,9-11H2,(H,12,13)(H,14,15)/p+2/fC8H20N4O3/h9-12H/q+2

InChI_3D 1S/C8H18N4O3/c9-3-1-5(11)7(13)12-6(2-4-10)8(14)15/h5-6H,1-4,9-11H2,(H,12,13)(H,14,15)/p+3/t5-,6+/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:35cCCCCCCCCN+N+N+NOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s1s8;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s9;s10;s11;/rC:;.5,2.5981,0;.366,-1.366,0;-.866,2.2321,0;1.2321,-1.866,0;-1.7321,2.7321,0;-.5,-.866,0;0,1.7321,0;2.0981,-2.366,0;-2.5981,3.2321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;.116,-1.799,0;.616,-.933,0;-.616,2.6651,0;-1.116,1.799,0;1.4821,-1.433,0;.9821,-2.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.75,-1.299,0;.433,1.4821,0;2.3481,-1.933,0;1.8481,-2.799,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;2.5311,-2.616,0;-3.0311,3.4821,0;-1.799,-.116,0;

Duplicates CHEMBL103698_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p7.sdf

Formula	C₈H₂₀N₄O₃
MW	220.27
InChIKey	HSOWBFUPASCSBW-ABLMRWFQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-4.1788
PSA	149.32
MR	57.2388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.04536
PM7_Total_Energy_ev	-2868.05854
PM7_Electronic_Energy_ev	-18448.43236
PM7_Dipole_Debye	15.981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.378
PM7_LUMO_Energy_ev	-6.687
PM7_COSMO_Area_square_ang	250.64
PM7_COSMO_Volue_cubic_ang	266.84
PM7_Electron_Affinity_ev	6.687
PM7_Ionization_Energy_ev	15.378
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-11.0325
PM7_Electronigativity_ev	11.0325
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	14.00483905764584
OPENEYE_Name	(2~{R})-4-azaniumyl-2-[[(2~{S})-2,4-bis(azaniumyl)butanoyl]amino]butanoate
SMILES	C(=O)(C(CC[NH3+])[NH3+])NC(C(=O)[O-])CC[NH3+]
Canonical_SMILES	[NH3+]CC[C@@H](C(=O)N[C@@H](C(=O)O)CC[NH3+])[NH3+]
InChI	1/C8H18N4O3/c9-3-1-5(11)7(13)12-6(2-4-10)8(14)15/h5-6H,1-4,9-11H2,(H,12,13)(H,14,15)/p+2/fC8H20N4O3/h9-12H/q+2
InChI_3D	1S/C8H18N4O3/c9-3-1-5(11)7(13)12-6(2-4-10)8(14)15/h5-6H,1-4,9-11H2,(H,12,13)(H,14,15)/p+3/t5-,6+/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:35cCCCCCCCCN+N+N+NOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s1s8;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s9;s10;s11;/rC:;.5,2.5981,0;.366,-1.366,0;-.866,2.2321,0;1.2321,-1.866,0;-1.7321,2.7321,0;-.5,-.866,0;0,1.7321,0;2.0981,-2.366,0;-2.5981,3.2321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;.116,-1.799,0;.616,-.933,0;-.616,2.6651,0;-1.116,1.799,0;1.4821,-1.433,0;.9821,-2.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.75,-1.299,0;.433,1.4821,0;2.3481,-1.933,0;1.8481,-2.799,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;2.5311,-2.616,0;-3.0311,3.4821,0;-1.799,-.116,0;
Duplicates	CHEMBL103698_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p7.sdf