CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106425_p7 (6770)

Formula C₉H₁₉N₄O₂

MW 215.27

InChIKey ZPQWZDPOLXVMOU-XMUIEOHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP -0.1426

PSA 126.84

MR 60.7967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.95916

PM7_Total_Energy_ev -2690.61074

PM7_Electronic_Energy_ev -17681.23417

PM7_Dipole_Debye 7.72357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.064

PM7_LUMO_Energy_ev -2.891

PM7_COSMO_Area_square_ang 248.68

PM7_COSMO_Volue_cubic_ang 272.1

PM7_Electron_Affinity_ev 2.891

PM7_Ionization_Energy_ev 13.064

PM7_Energy_Gap_ev 10.173

PM7_Global_Hardness_ev 5.0865

PM7_Global_Softness_ev 0.1965988400668436

PM7_Chemical_Potential_ev -7.9775

PM7_Electronigativity_ev 7.9775

PM7_Back_Donation_Energy_ev -1.271625

PM7_Electrophilicity_ev 6.255824855008355

OPENEYE_Name (2~{S})-5-[[(~{Z})-allyliminio(amino)methyl]amino]-2-azaniumyl-pentanoate

SMILES C=CC[NH+]=C(N)NCCCC(C(=O)[O-])[NH3+]

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

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)/p+1/fC9H19N4O2/h10,12-13H,11H2/q+1

InChI_3D 1S/C9H19N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7,12-13H,1,3-6,10-11H2,(H,14,15)/p+1/b12-9-/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:m/E:m/rA:34cCCCCCCCCCN+NN+NOO-HHHHHHHHHHHHHHHHHHH/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;s10;s12;/rC:;1,0,0;-.634,6.5622,0;1.5,2.5981,0;1.5,.866,0;-.5,4.3301,0;-1,5.1962,0;0,3.4641,0;-1.5,6.0622,0;2,1.7321,0;2,3.4641,0;-2,6.9282,0;.5,2.5981,0;.2321,6.0622,0;-.634,7.5622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;-.067,4.5801,0;-.933,4.0801,0;-1.433,4.9462,0;-.567,5.4462,0;.433,3.7141,0;-.433,3.2141,0;-1.933,5.8122,0;2.5,3.4641,0;1.75,3.8971,0;-2.433,6.6782,0;-1.567,7.1782,0;.25,2.1651,0;2.5,1.7321,0;-2.25,7.3612,0;

Duplicates CHEMBL106425_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p7.sdf

Formula	C₉H₁₉N₄O₂
MW	215.27
InChIKey	ZPQWZDPOLXVMOU-XMUIEOHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	-0.1426
PSA	126.84
MR	60.7967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.95916
PM7_Total_Energy_ev	-2690.61074
PM7_Electronic_Energy_ev	-17681.23417
PM7_Dipole_Debye	7.72357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.064
PM7_LUMO_Energy_ev	-2.891
PM7_COSMO_Area_square_ang	248.68
PM7_COSMO_Volue_cubic_ang	272.1
PM7_Electron_Affinity_ev	2.891
PM7_Ionization_Energy_ev	13.064
PM7_Energy_Gap_ev	10.173
PM7_Global_Hardness_ev	5.0865
PM7_Global_Softness_ev	0.1965988400668436
PM7_Chemical_Potential_ev	-7.9775
PM7_Electronigativity_ev	7.9775
PM7_Back_Donation_Energy_ev	-1.271625
PM7_Electrophilicity_ev	6.255824855008355
OPENEYE_Name	(2~{S})-5-[[(~{Z})-allyliminio(amino)methyl]amino]-2-azaniumyl-pentanoate
SMILES	C=CC[NH+]=C(N)NCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	N/C(=[NH]/CC=C)/NCCC[C@H]([NH3+])C(=O)O
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)/p+1/fC9H19N4O2/h10,12-13H,11H2/q+1
InChI_3D	1S/C9H19N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7,12-13H,1,3-6,10-11H2,(H,14,15)/p+1/b12-9-/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:m/E:m/rA:34cCCCCCCCCCN+NN+NOO-HHHHHHHHHHHHHHHHHHH/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;s10;s12;/rC:;1,0,0;-.634,6.5622,0;1.5,2.5981,0;1.5,.866,0;-.5,4.3301,0;-1,5.1962,0;0,3.4641,0;-1.5,6.0622,0;2,1.7321,0;2,3.4641,0;-2,6.9282,0;.5,2.5981,0;.2321,6.0622,0;-.634,7.5622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;-.067,4.5801,0;-.933,4.0801,0;-1.433,4.9462,0;-.567,5.4462,0;.433,3.7141,0;-.433,3.2141,0;-1.933,5.8122,0;2.5,3.4641,0;1.75,3.8971,0;-2.433,6.6782,0;-1.567,7.1782,0;.25,2.1651,0;2.5,1.7321,0;-2.25,7.3612,0;
Duplicates	CHEMBL106425_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106425_p7.sdf