CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103698_s0_p0 (3806)

Formula C₈H₁₈N₄O₃

MW 218.26

InChIKey HSOWBFUPASCSBW-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.43

logP 0.0725

PSA 144.46

MR 53.4657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.92453

PM7_Total_Energy_ev -2857.10737

PM7_Electronic_Energy_ev -17459.26409

PM7_Dipole_Debye 1.49529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 0.469

PM7_COSMO_Area_square_ang 258.08

PM7_COSMO_Volue_cubic_ang 273.4

PM7_Electron_Affinity_ev -0.469

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 10.14

PM7_Global_Hardness_ev 5.07

PM7_Global_Softness_ev 0.19723865877712032

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.2675

PM7_Electrophilicity_ev 2.087692406311637

OPENEYE_Name (2~{R})-4-amino-2-[[(2~{S})-2,4-diaminobutanoyl]amino]butanoic acid

SMILES C(=O)(C(CCN)N)NC(C(=O)O)CCN

Canonical_SMILES NCC[C@@H](C(=O)N[C@@H](C(=O)O)CCN)N

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)/f/h12,14H

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)/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:3,4,5,6,7,8,1,2,9,10,11,12,13,15,14/rA:33cCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/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;s15;/rC:;.5,2.5981,0;-1,-1.7321,0;-.866,2.2321,0;-1.5,-2.5981,0;-1.7321,2.7321,0;-.5,-.866,0;0,1.7321,0;-2,-3.4641,0;-2.5981,3.2321,0;.366,-1.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.616,2.6651,0;-1.116,1.799,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.933,-.616,0;.433,1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-2.5981,3.7321,0;-3.0311,2.9821,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;.25,3.8971,0;

Duplicates CHEMBL103698_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p0.sdf

Formula	C₈H₁₈N₄O₃
MW	218.26
InChIKey	HSOWBFUPASCSBW-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.43
logP	0.0725
PSA	144.46
MR	53.4657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.92453
PM7_Total_Energy_ev	-2857.10737
PM7_Electronic_Energy_ev	-17459.26409
PM7_Dipole_Debye	1.49529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	0.469
PM7_COSMO_Area_square_ang	258.08
PM7_COSMO_Volue_cubic_ang	273.4
PM7_Electron_Affinity_ev	-0.469
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	10.14
PM7_Global_Hardness_ev	5.07
PM7_Global_Softness_ev	0.19723865877712032
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.2675
PM7_Electrophilicity_ev	2.087692406311637
OPENEYE_Name	(2~{R})-4-amino-2-[[(2~{S})-2,4-diaminobutanoyl]amino]butanoic acid
SMILES	C(=O)(C(CCN)N)NC(C(=O)O)CCN
Canonical_SMILES	NCC[C@@H](C(=O)N[C@@H](C(=O)O)CCN)N
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)/f/h12,14H
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)/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:3,4,5,6,7,8,1,2,9,10,11,12,13,15,14/rA:33cCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/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;s15;/rC:;.5,2.5981,0;-1,-1.7321,0;-.866,2.2321,0;-1.5,-2.5981,0;-1.7321,2.7321,0;-.5,-.866,0;0,1.7321,0;-2,-3.4641,0;-2.5981,3.2321,0;.366,-1.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.616,2.6651,0;-1.116,1.799,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.933,-.616,0;.433,1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-2.5981,3.7321,0;-3.0311,2.9821,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;.25,3.8971,0;
Duplicates	CHEMBL103698_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103698_s0_p0.sdf