CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01833_s0_p0 (2067)

Formula C₅H₁₂N₄O₃

MW 176.17

InChIKey FSBIGDSBMBYOPN-PZMGLNSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.46

logP 0.0943

PSA 134.45

MR 40.813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.98964

PM7_Total_Energy_ev -2405.01403

PM7_Electronic_Energy_ev -12350.60669

PM7_Dipole_Debye 5.29287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 207.85

PM7_COSMO_Volue_cubic_ang 208.18

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 2.196437292758584

OPENEYE_Name (2~{S})-2-amino-4-guanidinooxy-butanoic acid

SMILES C(=O)(C(CCONC(=N)N)N)O

Canonical_SMILES NC(=N)NOCC[C@@H](C(=O)O)N

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)/f/h7,9-10H,8H2

InChI_3D 1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/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:3,4,5,1,2,8,6,7,9,11,10,12/rA:24cCCCCCNNNNOOOHHHHHHHHHHHH/rB:;;s3;s1s3;w2;s2;s5;s2;d1;s1;s4s9;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s11;/rC:;-2,-5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-3,-5.1962,0;-1.5,-6.0622,0;.366,-1.366,0;-1.5,-4.3301,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-3.25,-4.7631,0;-1.75,-6.4952,0;-1,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-1,-4.3301,0;-.25,1.299,0;

Duplicates DB01833_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p0.sdf

Formula	C₅H₁₂N₄O₃
MW	176.17
InChIKey	FSBIGDSBMBYOPN-PZMGLNSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.46
logP	0.0943
PSA	134.45
MR	40.813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.98964
PM7_Total_Energy_ev	-2405.01403
PM7_Electronic_Energy_ev	-12350.60669
PM7_Dipole_Debye	5.29287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	207.85
PM7_COSMO_Volue_cubic_ang	208.18
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	2.196437292758584
OPENEYE_Name	(2~{S})-2-amino-4-guanidinooxy-butanoic acid
SMILES	C(=O)(C(CCONC(=N)N)N)O
Canonical_SMILES	NC(=N)NOCC[C@@H](C(=O)O)N
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)/f/h7,9-10H,8H2
InChI_3D	1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/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:3,4,5,1,2,8,6,7,9,11,10,12/rA:24cCCCCCNNNNOOOHHHHHHHHHHHH/rB:;;s3;s1s3;w2;s2;s5;s2;d1;s1;s4s9;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s11;/rC:;-2,-5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-3,-5.1962,0;-1.5,-6.0622,0;.366,-1.366,0;-1.5,-4.3301,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-3.25,-4.7631,0;-1.75,-6.4952,0;-1,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-1,-4.3301,0;-.25,1.299,0;
Duplicates	DB01833_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01833_s0_p0.sdf