CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04522_p7 (4830)

Formula C₃H₆NO₆P

MW 183.06

InChIKey BZQFBWGGLXLEPQ-VKEHJSARNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 -5.86

logP -2.2092

PSA 141.51

MR 34.344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.14905

PM7_Total_Energy_ev -2586.1706

PM7_Electronic_Energy_ev -11268.28208

PM7_Dipole_Debye 1.82966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.322

PM7_LUMO_Energy_ev 8.514

PM7_COSMO_Area_square_ang 167.67

PM7_COSMO_Volue_cubic_ang 167.63

PM7_Electron_Affinity_ev -8.514

PM7_Ionization_Energy_ev 1.322

PM7_Energy_Gap_ev 9.836

PM7_Global_Hardness_ev 4.918

PM7_Global_Softness_ev 0.203334688897926

PM7_Chemical_Potential_ev 3.596

PM7_Electronigativity_ev -3.596

PM7_Back_Donation_Energy_ev -1.2295

PM7_Electrophilicity_ev 1.3146823912159415

OPENEYE_Name (2~{S})-2-azaniumyl-3-phosphonatooxy-propanoate

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

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

InChI 1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/fC3H6NO6P/h4H/q-2

InChI_3D 1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/rA:17cCCCN+OOO-O-O-OPHHHHHH/rB:;s1s2;s3;d1;;s1;;;s2;d6s8s9s10;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB04522_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p7.sdf

Formula	C₃H₆NO₆P
MW	183.06
InChIKey	BZQFBWGGLXLEPQ-VKEHJSARNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	-5.86
logP	-2.2092
PSA	141.51
MR	34.344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.14905
PM7_Total_Energy_ev	-2586.1706
PM7_Electronic_Energy_ev	-11268.28208
PM7_Dipole_Debye	1.82966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.322
PM7_LUMO_Energy_ev	8.514
PM7_COSMO_Area_square_ang	167.67
PM7_COSMO_Volue_cubic_ang	167.63
PM7_Electron_Affinity_ev	-8.514
PM7_Ionization_Energy_ev	1.322
PM7_Energy_Gap_ev	9.836
PM7_Global_Hardness_ev	4.918
PM7_Global_Softness_ev	0.203334688897926
PM7_Chemical_Potential_ev	3.596
PM7_Electronigativity_ev	-3.596
PM7_Back_Donation_Energy_ev	-1.2295
PM7_Electrophilicity_ev	1.3146823912159415
OPENEYE_Name	(2~{S})-2-azaniumyl-3-phosphonatooxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](COP(=O)(O)O)[NH3+]
InChI	1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/fC3H6NO6P/h4H/q-2
InChI_3D	1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/rA:17cCCCN+OOO-O-O-OPHHHHHH/rB:;s1s2;s3;d1;;s1;;;s2;d6s8s9s10;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB04522_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04522_p7.sdf