CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199174_s0_p7_t0 (2542127)

Formula C₅H₁₂N₃O₃

MW 162.17

InChIKey DMQSSAJCCOXXEP-JAIUORAKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP -2.4437

PSA 109.56

MR 38.6921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.10302

PM7_Total_Energy_ev -2213.04865

PM7_Electronic_Energy_ev -11106.22867

PM7_Dipole_Debye 6.26119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.89

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 192.3

PM7_COSMO_Volue_cubic_ang 189.87

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 13.89

PM7_Energy_Gap_ev 9.841

PM7_Global_Hardness_ev 4.9205

PM7_Global_Softness_ev 0.203231378924906

PM7_Chemical_Potential_ev -8.9695

PM7_Electronigativity_ev 8.9695

PM7_Back_Donation_Energy_ev -1.230125

PM7_Electrophilicity_ev 8.17517836093893

OPENEYE_Name [(2~{R})-2-hydroxy-3-[[(2~{E})-2-hydroxyiminoacetyl]amino]propyl]ammonium

SMILES C(=NO)C(=O)NCC(C[NH3+])O

Canonical_SMILES O[C@H](C[NH3+])CNC(=O)/C=N/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)/p+1/fC5H12N3O3/h6-7H/q+1

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)/p+1/b8-3+/t4-/m1/s1

AuxInfo 1/1/N:3,4,1,5,2,7,8,6,10,9,11/F:m/rA:23cCCCCCNN+NOOOHHHHHHHHHHHH/rB:s1;;;s3s4;w1;s3;s2s4;d2;s5;s6;s1;s3;s3;s4;s4;s5;s7;s7;s8;s10;s11;s7;/rC:;-.5,-.866,0;3,-1.7321,0;1,-1.7321,0;2,-1.7321,0;-.5,.866,0;4,-1.7321,0;0,-1.7321,0;-1.5,-.866,0;2,-.7321,0;0,1.7321,0;.5,0,0;3,-2.2321,0;3,-1.2321,0;1,-1.2321,0;1,-2.2321,0;2,-2.2321,0;4,-2.2321,0;4,-1.2321,0;-.25,-2.1651,0;2.433,-.4821,0;-.25,2.1651,0;4.5,-1.7321,0;

Duplicates CHEMBL5199174_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p7_t0.sdf

Formula	C₅H₁₂N₃O₃
MW	162.17
InChIKey	DMQSSAJCCOXXEP-JAIUORAKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	-2.4437
PSA	109.56
MR	38.6921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.10302
PM7_Total_Energy_ev	-2213.04865
PM7_Electronic_Energy_ev	-11106.22867
PM7_Dipole_Debye	6.26119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.89
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	192.3
PM7_COSMO_Volue_cubic_ang	189.87
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	13.89
PM7_Energy_Gap_ev	9.841
PM7_Global_Hardness_ev	4.9205
PM7_Global_Softness_ev	0.203231378924906
PM7_Chemical_Potential_ev	-8.9695
PM7_Electronigativity_ev	8.9695
PM7_Back_Donation_Energy_ev	-1.230125
PM7_Electrophilicity_ev	8.17517836093893
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[[(2~{E})-2-hydroxyiminoacetyl]amino]propyl]ammonium
SMILES	C(=NO)C(=O)NCC(C[NH3+])O
Canonical_SMILES	O[C@H](C[NH3+])CNC(=O)/C=N/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)/p+1/fC5H12N3O3/h6-7H/q+1
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)/p+1/b8-3+/t4-/m1/s1
AuxInfo	1/1/N:3,4,1,5,2,7,8,6,10,9,11/F:m/rA:23cCCCCCNN+NOOOHHHHHHHHHHHH/rB:s1;;;s3s4;w1;s3;s2s4;d2;s5;s6;s1;s3;s3;s4;s4;s5;s7;s7;s8;s10;s11;s7;/rC:;-.5,-.866,0;3,-1.7321,0;1,-1.7321,0;2,-1.7321,0;-.5,.866,0;4,-1.7321,0;0,-1.7321,0;-1.5,-.866,0;2,-.7321,0;0,1.7321,0;.5,0,0;3,-2.2321,0;3,-1.2321,0;1,-1.2321,0;1,-2.2321,0;2,-2.2321,0;4,-2.2321,0;4,-1.2321,0;-.25,-2.1651,0;2.433,-.4821,0;-.25,2.1651,0;4.5,-1.7321,0;
Duplicates	CHEMBL5199174_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p7_t0.sdf