CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01857_p7 (2096)

Formula C₄H₆NO₇P

MW 211.07

InChIKey IXZNKTPIYKDIGG-KFUGGMMKNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.94

logP -2.2925

PSA 158.58

MR 39.351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.48583

PM7_Total_Energy_ev -3005.64476

PM7_Electronic_Energy_ev -14256.05132

PM7_Dipole_Debye 1.81871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.97

PM7_LUMO_Energy_ev 7.325

PM7_COSMO_Area_square_ang 186.32

PM7_COSMO_Volue_cubic_ang 192.52

PM7_Electron_Affinity_ev -7.325

PM7_Ionization_Energy_ev 1.97

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev 2.6775

PM7_Electronigativity_ev -2.6775

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 0.7712755513717052

OPENEYE_Name (2~{S})-2-azaniumyl-4-oxo-4-phosphonatooxy-butanoate

SMILES C(=O)(CC(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]

Canonical_SMILES O=C(OP(=O)(O)O)C[C@@H](C(=O)O)[NH3+]

InChI 1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/fC4H6NO7P/h5H/q-2

InChI_3D 1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,9,8,10,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:19cCCCCN+OOOO-O-O-OPHHHHHH/rB:;s1;s2s3;s4;d1;d2;;s2;;;s1;d8s10s11s12;s3;s3;s4;s5;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;.5,2.5981,0;-2.7321,-1.7321,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;

Duplicates DB01857_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p7.sdf

Formula	C₄H₆NO₇P
MW	211.07
InChIKey	IXZNKTPIYKDIGG-KFUGGMMKNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.94
logP	-2.2925
PSA	158.58
MR	39.351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.48583
PM7_Total_Energy_ev	-3005.64476
PM7_Electronic_Energy_ev	-14256.05132
PM7_Dipole_Debye	1.81871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.97
PM7_LUMO_Energy_ev	7.325
PM7_COSMO_Area_square_ang	186.32
PM7_COSMO_Volue_cubic_ang	192.52
PM7_Electron_Affinity_ev	-7.325
PM7_Ionization_Energy_ev	1.97
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	2.6775
PM7_Electronigativity_ev	-2.6775
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	0.7712755513717052
OPENEYE_Name	(2~{S})-2-azaniumyl-4-oxo-4-phosphonatooxy-butanoate
SMILES	C(=O)(CC(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]
Canonical_SMILES	O=C(OP(=O)(O)O)C[C@@H](C(=O)O)[NH3+]
InChI	1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/fC4H6NO7P/h5H/q-2
InChI_3D	1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,9,8,10,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:19cCCCCN+OOOO-O-O-OPHHHHHH/rB:;s1;s2s3;s4;d1;d2;;s2;;;s1;d8s10s11s12;s3;s3;s4;s5;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;.5,2.5981,0;-2.7321,-1.7321,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;
Duplicates	DB01857_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p7.sdf