CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02482_p7 (2755)

Formula C₄H₈NO₆P

MW 197.08

InChIKey USRGIUJOYOXOQJ-JOHAKTMMNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.33

logP -1.8207

PSA 141.51

MR 39.151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.77453

PM7_Total_Energy_ev -2736.17573

PM7_Electronic_Energy_ev -12985.57136

PM7_Dipole_Debye 2.00071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.332

PM7_LUMO_Energy_ev 8.45

PM7_COSMO_Area_square_ang 184.03

PM7_COSMO_Volue_cubic_ang 189.7

PM7_Electron_Affinity_ev -8.45

PM7_Ionization_Energy_ev 1.332

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev 3.559

PM7_Electronigativity_ev -3.559

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 1.2948764056430178

OPENEYE_Name (2~{R},3~{S})-2-azaniumyl-3-phosphonatooxy-butanoate

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

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

InChI 1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/fC4H8NO6P/h5H/q-2

InChI_3D 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p+1/t2-,3+/m0/s1

AuxInfo 1/1/N:2,4,3,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:m/E:m/rA:20cCCCCN+OOO-O-O-OPHHHHHHHH/rB:;s1;s2s3;s3;d1;;s1;;;s4;d7s9s10s11;s2;s2;s2;s3;s4;s5;s5;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-1.5,-2.5981,0;.2321,-3.5981,0;-.134,-2.2321,0;-.634,-3.0981,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB02482_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p7.sdf

Formula	C₄H₈NO₆P
MW	197.08
InChIKey	USRGIUJOYOXOQJ-JOHAKTMMNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.33
logP	-1.8207
PSA	141.51
MR	39.151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.77453
PM7_Total_Energy_ev	-2736.17573
PM7_Electronic_Energy_ev	-12985.57136
PM7_Dipole_Debye	2.00071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.332
PM7_LUMO_Energy_ev	8.45
PM7_COSMO_Area_square_ang	184.03
PM7_COSMO_Volue_cubic_ang	189.7
PM7_Electron_Affinity_ev	-8.45
PM7_Ionization_Energy_ev	1.332
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	3.559
PM7_Electronigativity_ev	-3.559
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	1.2948764056430178
OPENEYE_Name	(2~{R},3~{S})-2-azaniumyl-3-phosphonatooxy-butanoate
SMILES	C(=O)(C(C(C)OP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([C@@H](OP(=O)(O)O)C)[NH3+]
InChI	1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/fC4H8NO6P/h5H/q-2
InChI_3D	1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p+1/t2-,3+/m0/s1
AuxInfo	1/1/N:2,4,3,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:m/E:m/rA:20cCCCCN+OOO-O-O-OPHHHHHHHH/rB:;s1;s2s3;s3;d1;;s1;;;s4;d7s9s10s11;s2;s2;s2;s3;s4;s5;s5;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-1.5,-2.5981,0;.2321,-3.5981,0;-.134,-2.2321,0;-.634,-3.0981,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB02482_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02482_p7.sdf