CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00399 (394)

Formula C₅H₁₀N₂O₇P₂

MW 272.09

InChIKey XRASPMIURGNCCH-BZMATWFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP -1.1154

PSA 172.73

MR 51.47

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.99104

PM7_Total_Energy_ev -3542.88606

PM7_Electronic_Energy_ev -19506.43297

PM7_Dipole_Debye 6.51279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 231

PM7_COSMO_Volue_cubic_ang 266.18

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 2.555875126135217

OPENEYE_Name (1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid

SMILES c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O

InChI 1/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H

InChI_3D 1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)

AuxInfo 1/1/N:1,2,4,3,5,6,7,10,8,11,12,9,13,14,15,16/E:(9,10,11,12,13,14)(15,16)/gE:(1,2)/F:1,2,4,3,5,6,7,10,11,12,8,13,14,9,15,16/E:(9,10,12,13)(11,14)(15,16)/rA:26nCCCCCNNOOOOOOOPPHHHHHHHHHH/rB:d1;;;s4;s1d3;s2s3s4;;;s5;;;;;s5d8s11s12;s5d9s13s14;s1;s2;s3;s4;s4;s10;s11;s12;s13;s14;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;1.4961,4.5441,0;1.4961,4.5441,0;-.5024,3.5411,0;1.4992,2.5441,0;2.4976,3.5457,0;-.5039,4.5411,0;.4946,5.5426,0;1.4976,3.5441,0;.4961,4.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;-.7517,3.1077,0;1.9326,2.2948,0;2.747,3.9791,0;-.7545,4.9737,0;.9272,5.7933,0;

Duplicates DB00399;DB16907_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00399.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00399.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00399.sdf

Formula	C₅H₁₀N₂O₇P₂
MW	272.09
InChIKey	XRASPMIURGNCCH-BZMATWFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	-1.1154
PSA	172.73
MR	51.47
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.99104
PM7_Total_Energy_ev	-3542.88606
PM7_Electronic_Energy_ev	-19506.43297
PM7_Dipole_Debye	6.51279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	231
PM7_COSMO_Volue_cubic_ang	266.18
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	2.555875126135217
OPENEYE_Name	(1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid
SMILES	c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O
InChI	1/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H
InChI_3D	1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
AuxInfo	1/1/N:1,2,4,3,5,6,7,10,8,11,12,9,13,14,15,16/E:(9,10,11,12,13,14)(15,16)/gE:(1,2)/F:1,2,4,3,5,6,7,10,11,12,8,13,14,9,15,16/E:(9,10,12,13)(11,14)(15,16)/rA:26nCCCCCNNOOOOOOOPPHHHHHHHHHH/rB:d1;;;s4;s1d3;s2s3s4;;;s5;;;;;s5d8s11s12;s5d9s13s14;s1;s2;s3;s4;s4;s10;s11;s12;s13;s14;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;1.4961,4.5441,0;1.4961,4.5441,0;-.5024,3.5411,0;1.4992,2.5441,0;2.4976,3.5457,0;-.5039,4.5411,0;.4946,5.5426,0;1.4976,3.5441,0;.4961,4.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;-.7517,3.1077,0;1.9326,2.2948,0;2.747,3.9791,0;-.7545,4.9737,0;.9272,5.7933,0;
Duplicates	DB00399;DB16907_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00399.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00399.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00399.sdf