CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02381_s0_p0_t1 (2648)

Formula C₅H₁₃N₄O₃

MW 177.18

InChIKey KOBHCUDVWOTEKO-RJJVGLCUNA-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 3

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 -5.22

logP -1.3295

PSA 147.07

MR 42.7722

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.99298

PM7_Total_Energy_ev -2411.78725

PM7_Electronic_Energy_ev -13034.8408

PM7_Dipole_Debye 9.3448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.328

PM7_LUMO_Energy_ev -4.441

PM7_COSMO_Area_square_ang 198.04

PM7_COSMO_Volue_cubic_ang 201.25

PM7_Electron_Affinity_ev 4.441

PM7_Ionization_Energy_ev 13.328

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -8.8845

PM7_Electronigativity_ev 8.8845

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 8.882000703274446

OPENEYE_Name (2~{S})-4-[amino-(hydroxyamino)methylene]ammonio-2-azaniumyl-butanoate

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

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

InChI 1/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/p+1/fC5H13N4O3/h6,8-9H,7H2/q+1

InChI_3D 1S/C5H13N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,8-9,12H,1-2,6-7H2,(H,10,11)/p+1/b8-5+/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,9,6,8,7,10,11,12/E:(10,11)/F:m/E:m/rA:25cCCCCCNNN+N+O-OOHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s2;w2s4;s5;s1;d1;s7;s3;s3;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s12;/rC:;2.0981,-3.366,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.9641,-3.866,0;1.2321,-3.866,0;2.0981,-2.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.366,-3.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;3.3971,-3.616,0;2.9641,-4.366,0;1.2321,-4.366,0;2.5311,-2.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.067,-3.616,0;

Duplicates DB02381_s0_p0_t1;DB02381_s0_p7_t0;DB02381_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02381_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02381_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02381_s0_p0_t1.sdf

Formula	C₅H₁₃N₄O₃
MW	177.18
InChIKey	KOBHCUDVWOTEKO-RJJVGLCUNA-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	3
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	-5.22
logP	-1.3295
PSA	147.07
MR	42.7722
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.99298
PM7_Total_Energy_ev	-2411.78725
PM7_Electronic_Energy_ev	-13034.8408
PM7_Dipole_Debye	9.3448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.328
PM7_LUMO_Energy_ev	-4.441
PM7_COSMO_Area_square_ang	198.04
PM7_COSMO_Volue_cubic_ang	201.25
PM7_Electron_Affinity_ev	4.441
PM7_Ionization_Energy_ev	13.328
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-8.8845
PM7_Electronigativity_ev	8.8845
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	8.882000703274446
OPENEYE_Name	(2~{S})-4-[amino-(hydroxyamino)methylene]ammonio-2-azaniumyl-butanoate
SMILES	C(=O)(C(CC[NH+]=C(N)NO)[NH3+])[O-]
Canonical_SMILES	ON/C(=[NH]/CC[C@@H](C(=O)O)[NH3+])/N
InChI	1/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/p+1/fC5H13N4O3/h6,8-9H,7H2/q+1
InChI_3D	1S/C5H13N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,8-9,12H,1-2,6-7H2,(H,10,11)/p+1/b8-5+/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,9,6,8,7,10,11,12/E:(10,11)/F:m/E:m/rA:25cCCCCCNNN+N+O-OOHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s2;w2s4;s5;s1;d1;s7;s3;s3;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s12;/rC:;2.0981,-3.366,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.9641,-3.866,0;1.2321,-3.866,0;2.0981,-2.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.366,-3.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;3.3971,-3.616,0;2.9641,-4.366,0;1.2321,-4.366,0;2.5311,-2.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.067,-3.616,0;
Duplicates	DB02381_s0_p0_t1;DB02381_s0_p7_t0;DB02381_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02381_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02381_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02381_s0_p0_t1.sdf