CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107834_s0_p7 (8382)

Formula C₅H₁₁N₃O₃

MW 161.16

InChIKey BJMIKZWUVZZRBG-XYLBUJMFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

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 -1.95

logP 0.4501

PSA 119.43

MR 38.8071

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.18437

PM7_Total_Energy_ev -2205.21124

PM7_Electronic_Energy_ev -11638.94553

PM7_Dipole_Debye 10.53983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 172.9

PM7_COSMO_Volue_cubic_ang 182.36

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.0753924201639546

OPENEYE_Name 4-[amino-(hydroxyamino)methylene]ammoniobutanoate

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

Canonical_SMILES ON/C(=[NH]CCCC(=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/h7-8H,6H2

InChI_3D 1S/C5H12N3O3/c6-5(8-11)7-3-1-2-4(9)10/h7-8,11H,1-3,6H2,(H,9,10)/b7-5-

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10,11/E:(9,10)/F:m/E:m/rA:22nCCCCCN+NNOO-OHHHHHHHHHHH/rB:;s1;s3;s4;w2s5;s2;s2;d1;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s6;/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;.5,-3.4641,0;-2.5,-3.4641,0;

Duplicates CHEMBL107834_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p7.sdf

Formula	C₅H₁₁N₃O₃
MW	161.16
InChIKey	BJMIKZWUVZZRBG-XYLBUJMFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
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	-1.95
logP	0.4501
PSA	119.43
MR	38.8071
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.18437
PM7_Total_Energy_ev	-2205.21124
PM7_Electronic_Energy_ev	-11638.94553
PM7_Dipole_Debye	10.53983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	172.9
PM7_COSMO_Volue_cubic_ang	182.36
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.0753924201639546
OPENEYE_Name	4-[amino-(hydroxyamino)methylene]ammoniobutanoate
SMILES	C(=O)(CCC[NH+]=C(N)NO)[O-]
Canonical_SMILES	ON/C(=[NH]CCCC(=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/h7-8H,6H2
InChI_3D	1S/C5H12N3O3/c6-5(8-11)7-3-1-2-4(9)10/h7-8,11H,1-3,6H2,(H,9,10)/b7-5-
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10,11/E:(9,10)/F:m/E:m/rA:22nCCCCCN+NNOO-OHHHHHHHHHHH/rB:;s1;s3;s4;w2s5;s2;s2;d1;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s6;/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;.5,-3.4641,0;-2.5,-3.4641,0;
Duplicates	CHEMBL107834_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107834_s0_p7.sdf