CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199174_s0_p0_t0 (2542125)

Formula C₅H₁₁N₃O₃

MW 161.16

InChIKey DMQSSAJCCOXXEP-QDQILVOLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP -1.0266

PSA 107.94

MR 37.4344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.94859

PM7_Total_Energy_ev -2205.83033

PM7_Electronic_Energy_ev -10639.06521

PM7_Dipole_Debye 3.23863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 196.82

PM7_COSMO_Volue_cubic_ang 194.19

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 2.7523493692537953

OPENEYE_Name (2~{E})-~{N}-[(2~{R})-3-amino-2-hydroxy-propyl]-2-hydroxyimino-acetamide

SMILES C(=NO)C(=O)NCC(CN)O

Canonical_SMILES NC[C@H](CNC(=O)/C=N/O)O

InChI 1/C5H11N3O3/c6-1-4(9)2-7-5(10)3-8-11/h3-4,9,11H,1-2,6H2,(H,7,10)/f/h7H

InChI_3D 1S/C5H11N3O3/c6-1-4(9)2-7-5(10)3-8-11/h3-4,9,11H,1-2,6H2,(H,7,10)/b8-3+/t4-/m1/s1

AuxInfo 1/1/N:3,4,1,5,2,7,8,6,10,9,11/F:m/rA:22cCCCCCNNNOOOHHHHHHHHHHH/rB:s1;;;s3s4;w1;s3;s2s4;d2;s5;s6;s1;s3;s3;s4;s4;s5;s7;s7;s8;s10;s11;/rC:;-.5,-.866,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;-.5,.866,0;-2,-5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1.866,-2.9641,0;0,1.7321,0;.5,0,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-.067,-2.8481,0;-.567,-3.7141,0;-1.75,-5.6292,0;-2.5,-5.1962,0;.5,-1.7321,0;-2.299,-3.2141,0;-.25,2.1651,0;

Duplicates CHEMBL5199174_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t0.sdf

Formula	C₅H₁₁N₃O₃
MW	161.16
InChIKey	DMQSSAJCCOXXEP-QDQILVOLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	-1.0266
PSA	107.94
MR	37.4344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.94859
PM7_Total_Energy_ev	-2205.83033
PM7_Electronic_Energy_ev	-10639.06521
PM7_Dipole_Debye	3.23863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	196.82
PM7_COSMO_Volue_cubic_ang	194.19
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	2.7523493692537953
OPENEYE_Name	(2~{E})-~{N}-[(2~{R})-3-amino-2-hydroxy-propyl]-2-hydroxyimino-acetamide
SMILES	C(=NO)C(=O)NCC(CN)O
Canonical_SMILES	NC[C@H](CNC(=O)/C=N/O)O
InChI	1/C5H11N3O3/c6-1-4(9)2-7-5(10)3-8-11/h3-4,9,11H,1-2,6H2,(H,7,10)/f/h7H
InChI_3D	1S/C5H11N3O3/c6-1-4(9)2-7-5(10)3-8-11/h3-4,9,11H,1-2,6H2,(H,7,10)/b8-3+/t4-/m1/s1
AuxInfo	1/1/N:3,4,1,5,2,7,8,6,10,9,11/F:m/rA:22cCCCCCNNNOOOHHHHHHHHHHH/rB:s1;;;s3s4;w1;s3;s2s4;d2;s5;s6;s1;s3;s3;s4;s4;s5;s7;s7;s8;s10;s11;/rC:;-.5,-.866,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;-.5,.866,0;-2,-5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1.866,-2.9641,0;0,1.7321,0;.5,0,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-.067,-2.8481,0;-.567,-3.7141,0;-1.75,-5.6292,0;-2.5,-5.1962,0;.5,-1.7321,0;-2.299,-3.2141,0;-.25,2.1651,0;
Duplicates	CHEMBL5199174_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t0.sdf