CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100717 (759)

Formula C₄H₉N₃O₆P₂

MW 257.08

InChIKey UGJPASGLGKCVNF-LHHILYHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.59

logP -0.4664

PSA 175.39

MR 49.8676

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.63503

PM7_Total_Energy_ev -3297.65065

PM7_Electronic_Energy_ev -16993.6328

PM7_Dipole_Debye 4.87906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 230.71

PM7_COSMO_Volue_cubic_ang 247.46

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.2937657061431285

OPENEYE_Name [(1~{H}-imidazol-2-ylamino)-phosphono-methyl]phosphonic acid

SMILES c1c[nH]c(n1)NC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)Nc1ncc[nH]1)O

InChI 1/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)7-3-5-1-2-6-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)/f/h5,7-9,11-12H

InChI_3D 1S/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)7-3-5-1-2-6-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(1,2)(5,6)(8,9,10,11,12,13)(14,15)/gE:(2,3)/F:2,1,3,4,6,5,7,10,11,8,12,13,9,14,15/E:(8,9,11,12)(10,13)(14,15)/rA:24nCCCCNNNOOOOOOPPHHHHHHHHH/rB:d1;;;s1d3;s2s3;s3s4;;;;;;;s4d8s10s11;s4d9s12s13;s1;s2;s4;s6;s7;s10;s11;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.7204,.8204,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;2.308,.7482,0;5.1328,.8925,0;3.7926,-.592,0;2.3802,-.6642,0;3.6483,2.2327,0;5.0607,2.3049,0;3.0503,.0781,0;4.3905,1.5626,0;-.2944,-.4041,0;-.7821,1.1062,0;4.0915,.4853,0;.4999,2.0426,0;3.0828,1.9794,0;3.688,-1.081,0;2.5341,-1.1399,0;3.7529,2.7217,0;5.5496,2.2003,0;

Duplicates CHEMBL100717

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100717.sdf

Formula	C₄H₉N₃O₆P₂
MW	257.08
InChIKey	UGJPASGLGKCVNF-LHHILYHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.59
logP	-0.4664
PSA	175.39
MR	49.8676
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.63503
PM7_Total_Energy_ev	-3297.65065
PM7_Electronic_Energy_ev	-16993.6328
PM7_Dipole_Debye	4.87906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	230.71
PM7_COSMO_Volue_cubic_ang	247.46
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.2937657061431285
OPENEYE_Name	[(1~{H}-imidazol-2-ylamino)-phosphono-methyl]phosphonic acid
SMILES	c1c[nH]c(n1)NC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)Nc1ncc[nH]1)O
InChI	1/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)7-3-5-1-2-6-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)/f/h5,7-9,11-12H
InChI_3D	1S/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)7-3-5-1-2-6-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(1,2)(5,6)(8,9,10,11,12,13)(14,15)/gE:(2,3)/F:2,1,3,4,6,5,7,10,11,8,12,13,9,14,15/E:(8,9,11,12)(10,13)(14,15)/rA:24nCCCCNNNOOOOOOPPHHHHHHHHH/rB:d1;;;s1d3;s2s3;s3s4;;;;;;;s4d8s10s11;s4d9s12s13;s1;s2;s4;s6;s7;s10;s11;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.7204,.8204,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;2.308,.7482,0;5.1328,.8925,0;3.7926,-.592,0;2.3802,-.6642,0;3.6483,2.2327,0;5.0607,2.3049,0;3.0503,.0781,0;4.3905,1.5626,0;-.2944,-.4041,0;-.7821,1.1062,0;4.0915,.4853,0;.4999,2.0426,0;3.0828,1.9794,0;3.688,-1.081,0;2.5341,-1.1399,0;3.7529,2.7217,0;5.5496,2.2003,0;
Duplicates	CHEMBL100717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100717.sdf