CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106425_p0 (6769)

Formula C₉H₁₈N₄O₂

MW 214.27

InChIKey ZPQWZDPOLXVMOU-ISAILUAZNA-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 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.03

logP 1.0603

PSA 113.73

MR 58.5763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.48915

PM7_Total_Energy_ev -2683.21692

PM7_Electronic_Energy_ev -15958.9292

PM7_Dipole_Debye 4.74741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev 0.214

PM7_COSMO_Area_square_ang 271.25

PM7_COSMO_Volue_cubic_ang 274.05

PM7_Electron_Affinity_ev -0.214

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 1.9969405247648193

OPENEYE_Name (2~{S})-5-[[(~{Z})-~{N}'-allylcarbamimidoyl]amino]-2-amino-pentanoic acid

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

Canonical_SMILES N/C(=N/CC=C)/NCCC[C@@H](C(=O)O)N

InChI 1/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/f/h13-14H,11H2

InChI_3D 1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/t7-/m0/s1

AuxInfo 1/1/N:1,2,6,7,5,8,9,3,4,12,11,10,13,14,15/E:(14,15)/F:1,2,6,7,5,8,9,3,4,12,11,10,13,15,14/rA:33cCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s6;s3s7;w4s5;s4;s9;s4s8;d3;s3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s15;/rC:;1,0,0;2.366,6.5622,0;3,1.7321,0;1.5,.866,0;2.5,4.3301,0;2,5.1962,0;3,3.4641,0;1.5,6.0622,0;2,1.7321,0;3.5,.866,0;1,6.9282,0;3.5,2.5981,0;2.366,7.5622,0;3.2321,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.067,4.0801,0;2.933,4.5801,0;2.433,5.4462,0;1.567,4.9462,0;2.567,3.2141,0;3.433,3.7141,0;1.067,5.8122,0;3.25,.433,0;4,.866,0;1.25,7.3612,0;.5,6.9282,0;4,2.5981,0;3.6651,6.3122,0;

Duplicates CHEMBL106425_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p0.sdf

Formula	C₉H₁₈N₄O₂
MW	214.27
InChIKey	ZPQWZDPOLXVMOU-ISAILUAZNA-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	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.03
logP	1.0603
PSA	113.73
MR	58.5763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.48915
PM7_Total_Energy_ev	-2683.21692
PM7_Electronic_Energy_ev	-15958.9292
PM7_Dipole_Debye	4.74741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	0.214
PM7_COSMO_Area_square_ang	271.25
PM7_COSMO_Volue_cubic_ang	274.05
PM7_Electron_Affinity_ev	-0.214
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	1.9969405247648193
OPENEYE_Name	(2~{S})-5-[[(~{Z})-~{N}'-allylcarbamimidoyl]amino]-2-amino-pentanoic acid
SMILES	C=CCN=C(N)NCCCC(C(=O)O)N
Canonical_SMILES	N/C(=N/CC=C)/NCCC[C@@H](C(=O)O)N
InChI	1/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/f/h13-14H,11H2
InChI_3D	1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/t7-/m0/s1
AuxInfo	1/1/N:1,2,6,7,5,8,9,3,4,12,11,10,13,14,15/E:(14,15)/F:1,2,6,7,5,8,9,3,4,12,11,10,13,15,14/rA:33cCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s6;s3s7;w4s5;s4;s9;s4s8;d3;s3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s15;/rC:;1,0,0;2.366,6.5622,0;3,1.7321,0;1.5,.866,0;2.5,4.3301,0;2,5.1962,0;3,3.4641,0;1.5,6.0622,0;2,1.7321,0;3.5,.866,0;1,6.9282,0;3.5,2.5981,0;2.366,7.5622,0;3.2321,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.067,4.0801,0;2.933,4.5801,0;2.433,5.4462,0;1.567,4.9462,0;2.567,3.2141,0;3.433,3.7141,0;1.067,5.8122,0;3.25,.433,0;4,.866,0;1.25,7.3612,0;.5,6.9282,0;4,2.5981,0;3.6651,6.3122,0;
Duplicates	CHEMBL106425_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p0.sdf