CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105300_s0_p7 (5498)

Formula C₆H₁₅N₄O₃

MW 191.21

InChIKey CGVCPXHJRRVEAG-KKPSRNOXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -7.8

logP -3.5419

PSA 147.7

MR 46.3671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.64323

PM7_Total_Energy_ev -2563.08095

PM7_Electronic_Energy_ev -14848.20944

PM7_Dipole_Debye 8.86706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.707

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 215.44

PM7_COSMO_Volue_cubic_ang 227.15

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 12.707

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -8.314

PM7_Electronigativity_ev 8.314

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 7.86735670384703

OPENEYE_Name (2~{R})-2-[[(2~{S})-3-amino-2-azaniumyl-propanoyl]amino]-3-azaniumyl-propanoate

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

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

InChI 1/C6H14N4O3/c7-1-3(9)5(11)10-4(2-8)6(12)13/h3-4H,1-2,7-9H2,(H,10,11)(H,12,13)/p+1/fC6H15N4O3/h8-10H/q+1

InChI_3D 1S/C6H14N4O3/c7-1-3(9)5(11)10-4(2-8)6(12)13/h3-4H,1-2,7-9H2,(H,10,11)(H,12,13)/p+2/t3-,4+/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:28cCCCCCCNN+N+NOOO-HHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5;s1s6;d1;d2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s8;s9;/rC:;.5,2.5981,0;-1.366,-.366,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;-2.2321,.134,0;-1.7321,2.7321,0;.366,-1.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.116,.067,0;-1.616,-.799,0;-1.116,1.799,0;-.616,2.6651,0;-.75,-1.299,0;.433,1.4821,0;-2.2321,.634,0;-2.6651,-.116,0;-1.4821,3.1651,0;-1.9821,2.299,0;.116,-1.799,0;.616,-.933,0;-1,.866,0;-2.1651,2.9821,0;.799,-1.616,0;

Duplicates CHEMBL105300_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p7.sdf

Formula	C₆H₁₅N₄O₃
MW	191.21
InChIKey	CGVCPXHJRRVEAG-KKPSRNOXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-7.8
logP	-3.5419
PSA	147.7
MR	46.3671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.64323
PM7_Total_Energy_ev	-2563.08095
PM7_Electronic_Energy_ev	-14848.20944
PM7_Dipole_Debye	8.86706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.707
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	215.44
PM7_COSMO_Volue_cubic_ang	227.15
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	12.707
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-8.314
PM7_Electronigativity_ev	8.314
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	7.86735670384703
OPENEYE_Name	(2~{R})-2-[[(2~{S})-3-amino-2-azaniumyl-propanoyl]amino]-3-azaniumyl-propanoate
SMILES	C(=O)(C(CN)[NH3+])NC(C(=O)[O-])C[NH3+]
Canonical_SMILES	NC[C@@H](C(=O)N[C@@H](C(=O)O)C[NH3+])[NH3+]
InChI	1/C6H14N4O3/c7-1-3(9)5(11)10-4(2-8)6(12)13/h3-4H,1-2,7-9H2,(H,10,11)(H,12,13)/p+1/fC6H15N4O3/h8-10H/q+1
InChI_3D	1S/C6H14N4O3/c7-1-3(9)5(11)10-4(2-8)6(12)13/h3-4H,1-2,7-9H2,(H,10,11)(H,12,13)/p+2/t3-,4+/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:28cCCCCCCNN+N+NOOO-HHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5;s1s6;d1;d2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s8;s9;/rC:;.5,2.5981,0;-1.366,-.366,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;-2.2321,.134,0;-1.7321,2.7321,0;.366,-1.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.116,.067,0;-1.616,-.799,0;-1.116,1.799,0;-.616,2.6651,0;-.75,-1.299,0;.433,1.4821,0;-2.2321,.634,0;-2.6651,-.116,0;-1.4821,3.1651,0;-1.9821,2.299,0;.116,-1.799,0;.616,-.933,0;-1,.866,0;-2.1651,2.9821,0;.799,-1.616,0;
Duplicates	CHEMBL105300_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p7.sdf