CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01857_p0 (2095)

Formula C₄H₈NO₇P

MW 213.08

InChIKey IXZNKTPIYKDIGG-LTOSFFJONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.99

logP -0.8754

PSA 156.96

MR 38.0933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.75272

PM7_Total_Energy_ev -3032.17225

PM7_Electronic_Energy_ev -14528.27622

PM7_Dipole_Debye 2.14765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.308

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 201.94

PM7_COSMO_Volue_cubic_ang 211.43

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 10.308

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -5.684

PM7_Electronigativity_ev 5.684

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 3.4934965397923876

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

SMILES C(=O)(CC(C(=O)O)N)OP(=O)(O)O

Canonical_SMILES O=C(OP(=O)(O)O)C[C@@H](C(=O)O)N

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)/f/h7,9-10H

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)/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:3,4,1,2,5,6,9,7,10,11,8,12,13/E:(9,10)/rA:21cCCCCNOOOOOOOPHHHHHHHH/rB:;s1;s2s3;s4;d1;d2;;s2;;;s1;d8s10s11s12;s3;s3;s4;s5;s5;s9;s10;s11;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;.5,2.5981,0;-1.866,-.2321,0;.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;-2,-2.5981,0;-1.25,-3.0311,0;-2.299,.0179,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates DB01857_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p0.sdf

Formula	C₄H₈NO₇P
MW	213.08
InChIKey	IXZNKTPIYKDIGG-LTOSFFJONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.99
logP	-0.8754
PSA	156.96
MR	38.0933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.75272
PM7_Total_Energy_ev	-3032.17225
PM7_Electronic_Energy_ev	-14528.27622
PM7_Dipole_Debye	2.14765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.308
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	201.94
PM7_COSMO_Volue_cubic_ang	211.43
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	10.308
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-5.684
PM7_Electronigativity_ev	5.684
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	3.4934965397923876
OPENEYE_Name	(2~{S})-2-amino-4-oxo-4-phosphonooxy-butanoic acid
SMILES	C(=O)(CC(C(=O)O)N)OP(=O)(O)O
Canonical_SMILES	O=C(OP(=O)(O)O)C[C@@H](C(=O)O)N
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)/f/h7,9-10H
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)/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:3,4,1,2,5,6,9,7,10,11,8,12,13/E:(9,10)/rA:21cCCCCNOOOOOOOPHHHHHHHH/rB:;s1;s2s3;s4;d1;d2;;s2;;;s1;d8s10s11s12;s3;s3;s4;s5;s5;s9;s10;s11;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;.5,2.5981,0;-1.866,-.2321,0;.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;-2,-2.5981,0;-1.25,-3.0311,0;-2.299,.0179,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	DB01857_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01857_p0.sdf