CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04223_s0_p0_t1 (4532)

Formula C₆H₁₃N₅O₄

MW 219.2

InChIKey MRAUNPAHJZDYCK-BNWMBFOBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP -0.8279

PSA 158.67

MR 53.992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.52558

PM7_Total_Energy_ev -3020.08369

PM7_Electronic_Energy_ev -17595.40393

PM7_Dipole_Debye 12.22527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -1.688

PM7_COSMO_Area_square_ang 226.65

PM7_COSMO_Volue_cubic_ang 241.59

PM7_Electron_Affinity_ev 1.688

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -5.33

PM7_Electronigativity_ev 5.33

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 3.900178473366282

OPENEYE_Name (2~{S})-2-azaniumyl-5-[(~{N}-nitrocarbamimidoyl)amino]pentanoate

SMILES C(=O)(C(CCCNC(=N)NN(=O)=O)[NH3+])[O-]

Canonical_SMILES N=C(NN(=O)=O)NCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/f/h7-10H

InChI_3D 1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,11,7,8,9,10,12,13,14,15/E:(12,13)(14,15)/F:m/E:m/CRV:11.5/rA:28cCCCCCCNNNNN+O-OOOHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s2s5;s2;s9;s6;s1;d1;d10;d10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;2.9641,-2.866,0;3.8301,-4.366,0;3.8301,-5.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;4.6962,-5.866,0;2.9641,-5.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;2.0981,-4.866,0;3.3971,-2.616,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB04223_s0_p0_t1;DB04223_s0_p7_t0;DB04223_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t1.sdf

Formula	C₆H₁₃N₅O₄
MW	219.2
InChIKey	MRAUNPAHJZDYCK-BNWMBFOBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	-0.8279
PSA	158.67
MR	53.992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.52558
PM7_Total_Energy_ev	-3020.08369
PM7_Electronic_Energy_ev	-17595.40393
PM7_Dipole_Debye	12.22527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-1.688
PM7_COSMO_Area_square_ang	226.65
PM7_COSMO_Volue_cubic_ang	241.59
PM7_Electron_Affinity_ev	1.688
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-5.33
PM7_Electronigativity_ev	5.33
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	3.900178473366282
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[(~{N}-nitrocarbamimidoyl)amino]pentanoate
SMILES	C(=O)(C(CCCNC(=N)NN(=O)=O)[NH3+])[O-]
Canonical_SMILES	N=C(NN(=O)=O)NCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/f/h7-10H
InChI_3D	1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,11,7,8,9,10,12,13,14,15/E:(12,13)(14,15)/F:m/E:m/CRV:11.5/rA:28cCCCCCCNNNNN+O-OOOHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s2s5;s2;s9;s6;s1;d1;d10;d10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;2.9641,-2.866,0;3.8301,-4.366,0;3.8301,-5.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;4.6962,-5.866,0;2.9641,-5.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;2.0981,-4.866,0;3.3971,-2.616,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB04223_s0_p0_t1;DB04223_s0_p7_t0;DB04223_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t1.sdf