CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107509_s0_p0 (8019)

Formula C₇H₁₆N₄O₃

MW 204.23

InChIKey ZRHZMTIGDNNBIE-HXDRKWDXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.94

logP 0.6536

PSA 133.96

MR 50.1658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.6503

PM7_Total_Energy_ev -2705.18906

PM7_Electronic_Energy_ev -15196.3083

PM7_Dipole_Debye 2.99246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev 0.407

PM7_COSMO_Area_square_ang 244.45

PM7_COSMO_Volue_cubic_ang 247.26

PM7_Electron_Affinity_ev -0.407

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 1.956404161781946

OPENEYE_Name (2~{S})-2-amino-6-[(~{Z})-[amino-(hydroxyamino)methylene]amino]hexanoic acid

SMILES C(=O)(C(CCCCN=C(N)NO)N)O

Canonical_SMILES ON/C(=NCCCC[C@@H](C(=O)O)N)/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)/f/h11-12H,9H2

InChI_3D 1S/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)/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:3,4,5,6,7,1,2,10,9,8,11,13,12,14/rA:30cCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-4,-5.1962,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-3,-5.1962,0;-4.5,-6.0622,0;.366,-1.366,0;-4.5,-4.3301,0;1,0,0;-.5,.866,0;-4,-3.4641,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-4.25,-6.4952,0;-5,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-5,-4.3301,0;-.25,1.299,0;-4.25,-3.0311,0;

Duplicates CHEMBL107509_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p0.sdf

Formula	C₇H₁₆N₄O₃
MW	204.23
InChIKey	ZRHZMTIGDNNBIE-HXDRKWDXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.94
logP	0.6536
PSA	133.96
MR	50.1658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.6503
PM7_Total_Energy_ev	-2705.18906
PM7_Electronic_Energy_ev	-15196.3083
PM7_Dipole_Debye	2.99246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	0.407
PM7_COSMO_Area_square_ang	244.45
PM7_COSMO_Volue_cubic_ang	247.26
PM7_Electron_Affinity_ev	-0.407
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	1.956404161781946
OPENEYE_Name	(2~{S})-2-amino-6-[(~{Z})-[amino-(hydroxyamino)methylene]amino]hexanoic acid
SMILES	C(=O)(C(CCCCN=C(N)NO)N)O
Canonical_SMILES	ON/C(=NCCCC[C@@H](C(=O)O)N)/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)/f/h11-12H,9H2
InChI_3D	1S/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)/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:3,4,5,6,7,1,2,10,9,8,11,13,12,14/rA:30cCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-4,-5.1962,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-3,-5.1962,0;-4.5,-6.0622,0;.366,-1.366,0;-4.5,-4.3301,0;1,0,0;-.5,.866,0;-4,-3.4641,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-4.25,-6.4952,0;-5,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-5,-4.3301,0;-.25,1.299,0;-4.25,-3.0311,0;
Duplicates	CHEMBL107509_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107509_s0_p0.sdf