CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107509_s0_p7 (8020)

Formula C₇H₁₇N₄O₃

MW 205.24

InChIKey ZRHZMTIGDNNBIE-KVMYXLHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.23

logP -0.5493

PSA 147.07

MR 52.3862

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.43798

PM7_Total_Energy_ev -2712.43182

PM7_Electronic_Energy_ev -17006.16477

PM7_Dipole_Debye 8.55378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.841

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 219.41

PM7_COSMO_Volue_cubic_ang 241.79

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 12.841

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -8.1765

PM7_Electronigativity_ev 8.1765

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 7.166379274305927

OPENEYE_Name (2~{S})-6-[amino-(hydroxyamino)methylene]ammonio-2-azaniumyl-hexanoate

SMILES C(=O)(C(CCCC[NH+]=C(N)NO)[NH3+])[O-]

Canonical_SMILES ON/C(=[NH]CCCC[C@@H](C(=O)O)[NH3+])/N

InChI 1/C7H16N4O3/c8-5(6(12)13)3-1-2-4-10-7(9)11-14/h5,14H,1-4,8H2,(H,12,13)(H3,9,10,11)/p+1/fC7H17N4O3/h8,10-11H,9H2/q+1

InChI_3D 1S/C7H17N4O3/c8-5(6(12)13)3-1-2-4-10-7(9)11-14/h5,10-11,14H,1-4,8-9H2,(H,12,13)/p+1/b10-7-/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,10,9,8,11,12,13,14/E:(12,13)/F:m/E:m/rA:31cCCCCCCCN+NN+NOO-OHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;w2s6;s2;s7;s2;d1;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s11;s14;s8;s10;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;4.6962,-4.866,0;-1.366,-.366,0;2.9641,-4.866,0;1,0,0;-.5,.866,0;2.0981,-4.366,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;5.1292,-4.616,0;4.6962,-5.366,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-5.366,0;1.6651,-4.616,0;4.2631,-3.116,0;-1.799,-.116,0;

Duplicates CHEMBL107509_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p7.sdf

Formula	C₇H₁₇N₄O₃
MW	205.24
InChIKey	ZRHZMTIGDNNBIE-KVMYXLHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.23
logP	-0.5493
PSA	147.07
MR	52.3862
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.43798
PM7_Total_Energy_ev	-2712.43182
PM7_Electronic_Energy_ev	-17006.16477
PM7_Dipole_Debye	8.55378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.841
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	219.41
PM7_COSMO_Volue_cubic_ang	241.79
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	12.841
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-8.1765
PM7_Electronigativity_ev	8.1765
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	7.166379274305927
OPENEYE_Name	(2~{S})-6-[amino-(hydroxyamino)methylene]ammonio-2-azaniumyl-hexanoate
SMILES	C(=O)(C(CCCC[NH+]=C(N)NO)[NH3+])[O-]
Canonical_SMILES	ON/C(=[NH]CCCC[C@@H](C(=O)O)[NH3+])/N
InChI	1/C7H16N4O3/c8-5(6(12)13)3-1-2-4-10-7(9)11-14/h5,14H,1-4,8H2,(H,12,13)(H3,9,10,11)/p+1/fC7H17N4O3/h8,10-11H,9H2/q+1
InChI_3D	1S/C7H17N4O3/c8-5(6(12)13)3-1-2-4-10-7(9)11-14/h5,10-11,14H,1-4,8-9H2,(H,12,13)/p+1/b10-7-/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,10,9,8,11,12,13,14/E:(12,13)/F:m/E:m/rA:31cCCCCCCCN+NN+NOO-OHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;w2s6;s2;s7;s2;d1;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s11;s14;s8;s10;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;4.6962,-4.866,0;-1.366,-.366,0;2.9641,-4.866,0;1,0,0;-.5,.866,0;2.0981,-4.366,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;5.1292,-4.616,0;4.6962,-5.366,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-5.366,0;1.6651,-4.616,0;4.2631,-3.116,0;-1.799,-.116,0;
Duplicates	CHEMBL107509_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p7.sdf