CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105746_t0 (5964)

Formula C₇H₁₄N₅O₅P

MW 279.19

InChIKey OQZJUTCBVYTWKE-CJGSDGQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.21

logP 0.1457

PSA 186.65

MR 63.8556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.78239

PM7_Total_Energy_ev -3633.87194

PM7_Electronic_Energy_ev -21226.44613

PM7_Dipole_Debye 4.25073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.83

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 287.22

PM7_COSMO_Volue_cubic_ang 293.42

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 7.83

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -3.97

PM7_Electronigativity_ev 3.97

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.041567357512953

OPENEYE_Name 2-[(2,5-diamino-6-hydroxy-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid

SMILES c1(c(nc(nc1O)N)NCCOCP(=O)(O)O)N

Canonical_SMILES Nc1nc(NCCOCP(=O)(O)O)c(c(n1)O)N

InChI 1/C7H14N5O5P/c8-4-5(11-7(9)12-6(4)13)10-1-2-17-3-18(14,15)16/h1-3,8H2,(H2,14,15,16)(H4,9,10,11,12,13)/f/h10,13-15H,9H2

InChI_3D 1S/C7H14N5O5P/c8-4-5(11-7(9)12-6(4)13)10-1-2-17-3-18(14,15)16/h1-3,8H2,(H2,14,15,16)(H4,9,10,11,12,13)

AuxInfo 1/1/N:5,6,7,1,2,3,4,10,11,12,8,9,14,13,15,16,17,18/E:(14,15,16)/F:5,6,7,1,2,3,4,10,11,12,8,9,14,15,16,13,17,18/E:(14,15)/rA:32nCCCCCCCNNNNNOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2d4;d3s4;s1;s4;s2s5;;s3;;;s6s7;s7d13s15s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s14;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.8732,3.5026,0;-.879,5.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;3.2529,1.8757,0;-.8675,1.5026,0;.1181,6.5055,0;.8674,-1.4976,0;-1.8819,6.4997,0;-.8848,7.5026,0;-.8761,4.5026,0;-.8819,6.5026,0;-1.3704,2.5011,0;-.3704,2.504,0;-.3732,3.504,0;-1.3732,3.5011,0;-.379,5.504,0;-1.379,5.5011,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.2998,1.2513,0;1.3004,-1.7476,0;-2.1332,6.932,0;-.4525,7.7538,0;

Duplicates CHEMBL105746_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t0.sdf

Formula	C₇H₁₄N₅O₅P
MW	279.19
InChIKey	OQZJUTCBVYTWKE-CJGSDGQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.21
logP	0.1457
PSA	186.65
MR	63.8556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.78239
PM7_Total_Energy_ev	-3633.87194
PM7_Electronic_Energy_ev	-21226.44613
PM7_Dipole_Debye	4.25073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.83
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	287.22
PM7_COSMO_Volue_cubic_ang	293.42
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	7.83
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-3.97
PM7_Electronigativity_ev	3.97
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.041567357512953
OPENEYE_Name	2-[(2,5-diamino-6-hydroxy-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid
SMILES	c1(c(nc(nc1O)N)NCCOCP(=O)(O)O)N
Canonical_SMILES	Nc1nc(NCCOCP(=O)(O)O)c(c(n1)O)N
InChI	1/C7H14N5O5P/c8-4-5(11-7(9)12-6(4)13)10-1-2-17-3-18(14,15)16/h1-3,8H2,(H2,14,15,16)(H4,9,10,11,12,13)/f/h10,13-15H,9H2
InChI_3D	1S/C7H14N5O5P/c8-4-5(11-7(9)12-6(4)13)10-1-2-17-3-18(14,15)16/h1-3,8H2,(H2,14,15,16)(H4,9,10,11,12,13)
AuxInfo	1/1/N:5,6,7,1,2,3,4,10,11,12,8,9,14,13,15,16,17,18/E:(14,15,16)/F:5,6,7,1,2,3,4,10,11,12,8,9,14,15,16,13,17,18/E:(14,15)/rA:32nCCCCCCCNNNNNOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2d4;d3s4;s1;s4;s2s5;;s3;;;s6s7;s7d13s15s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s14;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.8732,3.5026,0;-.879,5.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;3.2529,1.8757,0;-.8675,1.5026,0;.1181,6.5055,0;.8674,-1.4976,0;-1.8819,6.4997,0;-.8848,7.5026,0;-.8761,4.5026,0;-.8819,6.5026,0;-1.3704,2.5011,0;-.3704,2.504,0;-.3732,3.504,0;-1.3732,3.5011,0;-.379,5.504,0;-1.379,5.5011,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.2998,1.2513,0;1.3004,-1.7476,0;-2.1332,6.932,0;-.4525,7.7538,0;
Duplicates	CHEMBL105746_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t0.sdf