CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02609_p7 (2888)

Formula C₄H₈NO₇P

MW 213.08

InChIKey FKHAKIJOKDGEII-JGEHIFSSNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.16

logP -2.8483

PSA 161.74

MR 40.3128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.8741

PM7_Total_Energy_ev -3031.62433

PM7_Electronic_Energy_ev -15052.16524

PM7_Dipole_Debye 4.05156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.523

PM7_LUMO_Energy_ev 8.276

PM7_COSMO_Area_square_ang 186.91

PM7_COSMO_Volue_cubic_ang 197.9

PM7_Electron_Affinity_ev -8.276

PM7_Ionization_Energy_ev 1.523

PM7_Energy_Gap_ev 9.799

PM7_Global_Hardness_ev 4.8995

PM7_Global_Softness_ev 0.20410245943463617

PM7_Chemical_Potential_ev 3.3765

PM7_Electronigativity_ev -3.3765

PM7_Back_Donation_Energy_ev -1.224875

PM7_Electrophilicity_ev 1.163460786814981

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-hydroxy-4-phosphonatooxy-butanoate

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

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

InChI 1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/fC4H8NO7P/h5H/q-2

InChI_3D 1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p+1/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,9,6,8,7,10,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:21cCCCCN+OOO-OO-O-OPHHHHHHHH/rB:;s1;s2s3;s3;d1;;s1;s4;;;s2;d7s10s11s12;s2;s2;s3;s4;s5;s5;s9;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;-.5,.866,0;-.134,-2.2321,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;2.9641,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;

Duplicates DB02609_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p7.sdf

Formula	C₄H₈NO₇P
MW	213.08
InChIKey	FKHAKIJOKDGEII-JGEHIFSSNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.16
logP	-2.8483
PSA	161.74
MR	40.3128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.8741
PM7_Total_Energy_ev	-3031.62433
PM7_Electronic_Energy_ev	-15052.16524
PM7_Dipole_Debye	4.05156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.523
PM7_LUMO_Energy_ev	8.276
PM7_COSMO_Area_square_ang	186.91
PM7_COSMO_Volue_cubic_ang	197.9
PM7_Electron_Affinity_ev	-8.276
PM7_Ionization_Energy_ev	1.523
PM7_Energy_Gap_ev	9.799
PM7_Global_Hardness_ev	4.8995
PM7_Global_Softness_ev	0.20410245943463617
PM7_Chemical_Potential_ev	3.3765
PM7_Electronigativity_ev	-3.3765
PM7_Back_Donation_Energy_ev	-1.224875
PM7_Electrophilicity_ev	1.163460786814981
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-hydroxy-4-phosphonatooxy-butanoate
SMILES	C(=O)(C(C(COP(=O)([O-])[O-])O)[NH3+])[O-]
Canonical_SMILES	O[C@@H]([C@@H](C(=O)O)[NH3+])COP(=O)(O)O
InChI	1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/fC4H8NO7P/h5H/q-2
InChI_3D	1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p+1/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,9,6,8,7,10,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:21cCCCCN+OOO-OO-O-OPHHHHHHHH/rB:;s1;s2s3;s3;d1;;s1;s4;;;s2;d7s10s11s12;s2;s2;s3;s4;s5;s5;s9;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;-.5,.866,0;-.134,-2.2321,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;2.9641,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;
Duplicates	DB02609_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p7.sdf