CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12750_s0_p0_t0 (10539)

Formula C₇H₁₅N₅O₄

MW 233.23

InChIKey KCWZGJVSDFYRIX-WGAPVGRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP 0.569

PSA 149.89

MR 55.474

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.81608

PM7_Total_Energy_ev -3170.52355

PM7_Electronic_Energy_ev -18212.76201

PM7_Dipole_Debye 7.7973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 265.84

PM7_COSMO_Volue_cubic_ang 273.23

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 9.31

PM7_Global_Hardness_ev 4.655

PM7_Global_Softness_ev 0.21482277121374865

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -1.16375

PM7_Electrophilicity_ev 2.8787678839957036

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

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

Canonical_SMILES COC(=O)[C@H](CCCNC(=N)N[N](=O)O)N

InChI 1/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/f/h9-11H

InChI_3D 1S/C7H16N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H,14,15)(H3,9,10,11)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,9,8,10,11,12,14,13,15,16/E:(14,15)/F:m/E:m/CRV:12.5/rA:31cCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s7;s2s6;s2;s11;s12;d1;d12;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;/rC:;2.9641,-3.866,0;0,1.7321,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;3.8301,-4.366,0;3.8301,-5.366,0;4.6962,-5.866,0;1,0,0;2.9641,-5.866,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;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;-1.799,-.616,0;-1.366,.134,0;3.3971,-2.616,0;4.2631,-4.116,0;

Duplicates DB12750_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t0.sdf

Formula	C₇H₁₅N₅O₄
MW	233.23
InChIKey	KCWZGJVSDFYRIX-WGAPVGRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	0.569
PSA	149.89
MR	55.474
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.81608
PM7_Total_Energy_ev	-3170.52355
PM7_Electronic_Energy_ev	-18212.76201
PM7_Dipole_Debye	7.7973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	265.84
PM7_COSMO_Volue_cubic_ang	273.23
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	9.31
PM7_Global_Hardness_ev	4.655
PM7_Global_Softness_ev	0.21482277121374865
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-1.16375
PM7_Electrophilicity_ev	2.8787678839957036
OPENEYE_Name	methyl (2~{S})-2-amino-5-[(~{N}-nitrocarbamimidoyl)amino]pentanoate
SMILES	C(=O)(C(CCCNC(=N)N[N+](=O)[O-])N)OC
Canonical_SMILES	COC(=O)[C@H](CCCNC(=N)N[N](=O)O)N
InChI	1/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/f/h9-11H
InChI_3D	1S/C7H16N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H,14,15)(H3,9,10,11)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,9,8,10,11,12,14,13,15,16/E:(14,15)/F:m/E:m/CRV:12.5/rA:31cCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s7;s2s6;s2;s11;s12;d1;d12;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;/rC:;2.9641,-3.866,0;0,1.7321,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;3.8301,-4.366,0;3.8301,-5.366,0;4.6962,-5.866,0;1,0,0;2.9641,-5.866,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;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;-1.799,-.616,0;-1.366,.134,0;3.3971,-2.616,0;4.2631,-4.116,0;
Duplicates	DB12750_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t0.sdf