CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107834_s0_p0 (8381)

Formula C₅H₁₁N₃O₃

MW 161.16

InChIKey BJMIKZWUVZZRBG-HORKSNNHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.66

logP 0.2359

PSA 107.94

MR 37.8444

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.27607

PM7_Total_Energy_ev -2205.85504

PM7_Electronic_Energy_ev -10731.06174

PM7_Dipole_Debye 2.26913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev 0.383

PM7_COSMO_Area_square_ang 192.59

PM7_COSMO_Volue_cubic_ang 189.3

PM7_Electron_Affinity_ev -0.383

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 1.978631820119352

OPENEYE_Name 4-[(~{Z})-[amino-(hydroxyamino)methylene]amino]butanoic acid

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

Canonical_SMILES ON/C(=NCCCC(=O)O)/N

InChI 1/C5H11N3O3/c6-5(8-11)7-3-1-2-4(9)10/h11H,1-3H2,(H,9,10)(H3,6,7,8)/f/h8-9H,6H2

InChI_3D 1S/C5H11N3O3/c6-5(8-11)7-3-1-2-4(9)10/h11H,1-3H2,(H,9,10)(H3,6,7,8)

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10,11/E:(9,10)/F:4,3,5,1,2,7,6,8,10,9,11/rA:22nCCCCCNNNOOOHHHHHHHHHHH/rB:;s1;s3;s4;w2s5;s2;s2;d1;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s11;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2,-5.1962,0;-.5,-4.3301,0;1,0,0;-.5,.866,0;0,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.5,-5.1962,0;-1.75,-5.6292,0;-.25,-4.7631,0;-.25,1.299,0;.5,-3.4641,0;

Duplicates CHEMBL107834_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p0.sdf

Formula	C₅H₁₁N₃O₃
MW	161.16
InChIKey	BJMIKZWUVZZRBG-HORKSNNHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.66
logP	0.2359
PSA	107.94
MR	37.8444
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.27607
PM7_Total_Energy_ev	-2205.85504
PM7_Electronic_Energy_ev	-10731.06174
PM7_Dipole_Debye	2.26913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	0.383
PM7_COSMO_Area_square_ang	192.59
PM7_COSMO_Volue_cubic_ang	189.3
PM7_Electron_Affinity_ev	-0.383
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	1.978631820119352
OPENEYE_Name	4-[(~{Z})-[amino-(hydroxyamino)methylene]amino]butanoic acid
SMILES	C(=O)(CCCN=C(N)NO)O
Canonical_SMILES	ON/C(=NCCCC(=O)O)/N
InChI	1/C5H11N3O3/c6-5(8-11)7-3-1-2-4(9)10/h11H,1-3H2,(H,9,10)(H3,6,7,8)/f/h8-9H,6H2
InChI_3D	1S/C5H11N3O3/c6-5(8-11)7-3-1-2-4(9)10/h11H,1-3H2,(H,9,10)(H3,6,7,8)
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10,11/E:(9,10)/F:4,3,5,1,2,7,6,8,10,9,11/rA:22nCCCCCNNNOOOHHHHHHHHHHH/rB:;s1;s3;s4;w2s5;s2;s2;d1;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s11;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2,-5.1962,0;-.5,-4.3301,0;1,0,0;-.5,.866,0;0,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.5,-5.1962,0;-1.75,-5.6292,0;-.25,-4.7631,0;-.25,1.299,0;.5,-3.4641,0;
Duplicates	CHEMBL107834_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p0.sdf