CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03144_s0_p0_t1 (3419)

Formula C₆H₁₅N₄O₃

MW 191.21

InChIKey FQWRAVYMZULPNK-BYQLUSARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -0.9394

PSA 147.07

MR 47.5792

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.99847

PM7_Total_Energy_ev -2561.87592

PM7_Electronic_Energy_ev -14658.32611

PM7_Dipole_Debye 7.12205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.185

PM7_LUMO_Energy_ev -4.181

PM7_COSMO_Area_square_ang 214.22

PM7_COSMO_Volue_cubic_ang 221.83

PM7_Electron_Affinity_ev 4.181

PM7_Ionization_Energy_ev 13.185

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -8.683

PM7_Electronigativity_ev 8.683

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 8.373443913816082

OPENEYE_Name (2~{S})-5-[amino-(hydroxyamino)methylene]ammonio-2-azaniumyl-pentanoate

SMILES C(=O)(C(CCC[NH+]=C(N)NO)[NH3+])[O-]

Canonical_SMILES ON/C(=[NH]/CCC[C@@H](C(=O)O)[NH3+])/N

InChI 1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/fC6H15N4O3/h7,9-10H,8H2/q+1

InChI_3D 1S/C6H15N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,9-10,13H,1-3,7-8H2,(H,11,12)/p+1/b9-6+/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,10,7,9,8,11,12,13/E:(11,12)/F:m/E:m/rA:28cCCCCCCNNN+N+O-OOHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s2;w2s5;s6;s1;d1;s8;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;s13;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-4.366,0;2.0981,-4.366,0;2.9641,-2.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-3.866,0;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;4.2631,-4.116,0;3.8301,-4.866,0;2.0981,-4.866,0;3.3971,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;.799,-4.116,0;

Duplicates DB03144_s0_p0_t1;DB03144_s0_p7_t0;DB03144_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t1.sdf

Formula	C₆H₁₅N₄O₃
MW	191.21
InChIKey	FQWRAVYMZULPNK-BYQLUSARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-0.9394
PSA	147.07
MR	47.5792
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.99847
PM7_Total_Energy_ev	-2561.87592
PM7_Electronic_Energy_ev	-14658.32611
PM7_Dipole_Debye	7.12205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.185
PM7_LUMO_Energy_ev	-4.181
PM7_COSMO_Area_square_ang	214.22
PM7_COSMO_Volue_cubic_ang	221.83
PM7_Electron_Affinity_ev	4.181
PM7_Ionization_Energy_ev	13.185
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-8.683
PM7_Electronigativity_ev	8.683
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	8.373443913816082
OPENEYE_Name	(2~{S})-5-[amino-(hydroxyamino)methylene]ammonio-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCC[NH+]=C(N)NO)[NH3+])[O-]
Canonical_SMILES	ON/C(=[NH]/CCC[C@@H](C(=O)O)[NH3+])/N
InChI	1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/fC6H15N4O3/h7,9-10H,8H2/q+1
InChI_3D	1S/C6H15N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,9-10,13H,1-3,7-8H2,(H,11,12)/p+1/b9-6+/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,10,7,9,8,11,12,13/E:(11,12)/F:m/E:m/rA:28cCCCCCCNNN+N+O-OOHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s2;w2s5;s6;s1;d1;s8;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;s13;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-4.366,0;2.0981,-4.366,0;2.9641,-2.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-3.866,0;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;4.2631,-4.116,0;3.8301,-4.866,0;2.0981,-4.866,0;3.3971,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;.799,-4.116,0;
Duplicates	DB03144_s0_p0_t1;DB03144_s0_p7_t0;DB03144_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t1.sdf