CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01833_s0_p7 (2068)

Formula C₅H₁₃N₄O₃

MW 177.18

InChIKey FSBIGDSBMBYOPN-JNIRIDOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.75

logP -1.1086

PSA 138.24

MR 43.0334

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.29852

PM7_Total_Energy_ev -2412.06025

PM7_Electronic_Energy_ev -13146.57292

PM7_Dipole_Debye 6.65392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.153

PM7_LUMO_Energy_ev -3.984

PM7_COSMO_Area_square_ang 198.62

PM7_COSMO_Volue_cubic_ang 202.1

PM7_Electron_Affinity_ev 3.984

PM7_Ionization_Energy_ev 13.153

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -8.5685

PM7_Electronigativity_ev 8.5685

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 8.007328198276802

OPENEYE_Name (2~{S})-4-[[amino(azaniumylidene)methyl]amino]oxy-2-azaniumyl-butanoate

SMILES C(=O)(C(CCONC(=[NH2+])N)[NH3+])[O-]

Canonical_SMILES NC(=[NH2])NOCC[C@@H](C(=O)O)[NH3+]

InChI 1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/fC5H13N4O3/h6,9H,7-8H2/q+1

InChI_3D 1S/C5H13N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3,9H,1-2,6-8H2,(H,10,11)/p+1/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,8,6,7,9,10,11,12/E:(7,8)(10,11)/F:m/E:m/rA:25cCCCCCN+NN+NOO-OHHHHHHHHHHHHH/rB:;;s3;s1s3;d2;s2;s5;s2;d1;s1;s4s9;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s6;s8;/rC:;2.9641,-3.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;3.8301,-3.366,0;2.9641,-4.866,0;-1.366,-.366,0;2.0981,-3.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;3.8301,-2.866,0;3.3971,-5.116,0;2.5311,-5.116,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-3.616,0;4.2631,-3.616,0;-1.799,-.116,0;

Duplicates DB01833_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p7.sdf

Formula	C₅H₁₃N₄O₃
MW	177.18
InChIKey	FSBIGDSBMBYOPN-JNIRIDOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.75
logP	-1.1086
PSA	138.24
MR	43.0334
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.29852
PM7_Total_Energy_ev	-2412.06025
PM7_Electronic_Energy_ev	-13146.57292
PM7_Dipole_Debye	6.65392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.153
PM7_LUMO_Energy_ev	-3.984
PM7_COSMO_Area_square_ang	198.62
PM7_COSMO_Volue_cubic_ang	202.1
PM7_Electron_Affinity_ev	3.984
PM7_Ionization_Energy_ev	13.153
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-8.5685
PM7_Electronigativity_ev	8.5685
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	8.007328198276802
OPENEYE_Name	(2~{S})-4-[[amino(azaniumylidene)methyl]amino]oxy-2-azaniumyl-butanoate
SMILES	C(=O)(C(CCONC(=[NH2+])N)[NH3+])[O-]
Canonical_SMILES	NC(=[NH2])NOCC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/fC5H13N4O3/h6,9H,7-8H2/q+1
InChI_3D	1S/C5H13N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3,9H,1-2,6-8H2,(H,10,11)/p+1/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,8,6,7,9,10,11,12/E:(7,8)(10,11)/F:m/E:m/rA:25cCCCCCN+NN+NOO-OHHHHHHHHHHHHH/rB:;;s3;s1s3;d2;s2;s5;s2;d1;s1;s4s9;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s6;s8;/rC:;2.9641,-3.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;3.8301,-3.366,0;2.9641,-4.866,0;-1.366,-.366,0;2.0981,-3.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;3.8301,-2.866,0;3.3971,-5.116,0;2.5311,-5.116,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-3.616,0;4.2631,-3.616,0;-1.799,-.116,0;
Duplicates	DB01833_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p7.sdf