CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13191_s0_p0_t0 (10928)

Formula C₄H₁₀N₃O₅P

MW 211.11

InChIKey DRBBFCLWYRJSJZ-BHXMIFQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.11

logP -0.8895

PSA 143.76

MR 43.3893

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.19408

PM7_Total_Energy_ev -2838.73166

PM7_Electronic_Energy_ev -14062.82237

PM7_Dipole_Debye 3.94847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 212.38

PM7_COSMO_Volue_cubic_ang 218.31

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.672594286867289

OPENEYE_Name 2-[methyl-(~{N}-phosphonocarbamimidoyl)amino]acetic acid

SMILES C(=O)(CN(C(=N)NP(=O)(O)O)C)O

Canonical_SMILES OC(=O)CN(C(=N)NP(=O)(O)O)C

InChI 1/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/f/h5-6,8,10-11H

InChI_3D 1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,10,9,11,12,13/E:(8,9)(10,11,12)/F:3,4,1,2,5,6,7,10,8,11,12,9,13/E:(10,11)/rA:23nCCCCNNNOOOOOPHHHHHHHHHH/rB:;;s1;w2;s2;s2s3s4;d1;;s1;;;s6d9s11s12;s3;s3;s3;s4;s4;s5;s6;s10;s11;s12;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3.5,-1.5981,0;-.5,.866,0;-3.5,-3.5981,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-2.25,-.433,0;-2.25,-3.0311,0;-.25,1.299,0;-3.933,-3.8481,0;-4.75,-2.1651,0;

Duplicates DB13191_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t0.sdf

Formula	C₄H₁₀N₃O₅P
MW	211.11
InChIKey	DRBBFCLWYRJSJZ-BHXMIFQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.11
logP	-0.8895
PSA	143.76
MR	43.3893
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.19408
PM7_Total_Energy_ev	-2838.73166
PM7_Electronic_Energy_ev	-14062.82237
PM7_Dipole_Debye	3.94847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	212.38
PM7_COSMO_Volue_cubic_ang	218.31
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.672594286867289
OPENEYE_Name	2-[methyl-(~{N}-phosphonocarbamimidoyl)amino]acetic acid
SMILES	C(=O)(CN(C(=N)NP(=O)(O)O)C)O
Canonical_SMILES	OC(=O)CN(C(=N)NP(=O)(O)O)C
InChI	1/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/f/h5-6,8,10-11H
InChI_3D	1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,10,9,11,12,13/E:(8,9)(10,11,12)/F:3,4,1,2,5,6,7,10,8,11,12,9,13/E:(10,11)/rA:23nCCCCNNNOOOOOPHHHHHHHHHH/rB:;;s1;w2;s2;s2s3s4;d1;;s1;;;s6d9s11s12;s3;s3;s3;s4;s4;s5;s6;s10;s11;s12;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3.5,-1.5981,0;-.5,.866,0;-3.5,-3.5981,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-2.25,-.433,0;-2.25,-3.0311,0;-.25,1.299,0;-3.933,-3.8481,0;-4.75,-2.1651,0;
Duplicates	DB13191_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t0.sdf