CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13191_s0_p0_t1 (10929)

Formula C₄H₈N₃O₅P

MW 209.1

InChIKey DRBBFCLWYRJSJZ-VGZKQUGYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.14

logP -0.6753

PSA 157.75

MR 44.352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.02441

PM7_Total_Energy_ev -2812.33848

PM7_Electronic_Energy_ev -13580.32987

PM7_Dipole_Debye 6.03626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.593

PM7_LUMO_Energy_ev 7.343

PM7_COSMO_Area_square_ang 204.96

PM7_COSMO_Volue_cubic_ang 207.5

PM7_Electron_Affinity_ev -7.343

PM7_Ionization_Energy_ev 1.593

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev 2.875

PM7_Electronigativity_ev -2.875

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 0.9249804162936437

OPENEYE_Name 2-[[(~{E})-amino(phosphonatoiminio)methyl]-methyl-amino]acetate

SMILES C(=O)(CN(C(=[NH+]P(=O)([O-])[O-])N)C)[O-]

Canonical_SMILES OC(=O)CN(/C(=[NH]/P(=O)(O)O)/N)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)/p-2/fC4H8N3O5P/h6H,5H2/q-2

InChI_3D 1S/C4H11N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h6H,2,5H2,1H3,(H,8,9)(H2,10,11,12)/b6-4+

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,11,9,10,12,13/E:(8,9)(10,11,12)/F:m/E:m/rA:21nCCCCNNN+O-O-O-OOPHHHHHHHH/rB:;;s1;s2;s2s3s4;w2;s1;;;d1;;s7s9s10d12;s3;s3;s3;s4;s4;s5;s5;s7;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;-2.5,-.866,0;-.5,.866,0;-3.5,-1.866,0;-3.5,.134,0;1,0,0;-4.5,-.866,0;-3.5,-.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-3,-2.5981,0;-2.25,-3.0311,0;-2.25,-.433,0;

Duplicates DB13191_s0_p0_t1;DB13191_s0_p7_t0;DB13191_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t1.sdf

Formula	C₄H₈N₃O₅P
MW	209.1
InChIKey	DRBBFCLWYRJSJZ-VGZKQUGYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.14
logP	-0.6753
PSA	157.75
MR	44.352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.02441
PM7_Total_Energy_ev	-2812.33848
PM7_Electronic_Energy_ev	-13580.32987
PM7_Dipole_Debye	6.03626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.593
PM7_LUMO_Energy_ev	7.343
PM7_COSMO_Area_square_ang	204.96
PM7_COSMO_Volue_cubic_ang	207.5
PM7_Electron_Affinity_ev	-7.343
PM7_Ionization_Energy_ev	1.593
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	2.875
PM7_Electronigativity_ev	-2.875
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	0.9249804162936437
OPENEYE_Name	2-[[(~{E})-amino(phosphonatoiminio)methyl]-methyl-amino]acetate
SMILES	C(=O)(CN(C(=[NH+]P(=O)([O-])[O-])N)C)[O-]
Canonical_SMILES	OC(=O)CN(/C(=[NH]/P(=O)(O)O)/N)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)/p-2/fC4H8N3O5P/h6H,5H2/q-2
InChI_3D	1S/C4H11N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h6H,2,5H2,1H3,(H,8,9)(H2,10,11,12)/b6-4+
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,11,9,10,12,13/E:(8,9)(10,11,12)/F:m/E:m/rA:21nCCCCNNN+O-O-O-OOPHHHHHHHH/rB:;;s1;s2;s2s3s4;w2;s1;;;d1;;s7s9s10d12;s3;s3;s3;s4;s4;s5;s5;s7;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;-2.5,-.866,0;-.5,.866,0;-3.5,-1.866,0;-3.5,.134,0;1,0,0;-4.5,-.866,0;-3.5,-.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-3,-2.5981,0;-2.25,-3.0311,0;-2.25,-.433,0;
Duplicates	DB13191_s0_p0_t1;DB13191_s0_p7_t0;DB13191_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13191_s0_p0_t1.sdf