CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104276_t0 (4428)

Formula C₇H₁₂N₅O₇P

MW 309.18

InChIKey UWRDMNZJYKGWRP-AKUDAMITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.79

logP 0.3051

PSA 210.29

MR 66.6927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.31509

PM7_Total_Energy_ev -4194.56318

PM7_Electronic_Energy_ev -25183.08088

PM7_Dipole_Debye 7.76519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.898

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 300.42

PM7_COSMO_Volue_cubic_ang 311.04

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 9.898

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 3.0682448807319465

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

SMILES c1(c(nc(nc1O)N)NCCOCP(=O)(O)O)[N+](=O)[O-]

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

InChI 1/C7H12N5O7P/c8-7-10-5(4(12(14)15)6(13)11-7)9-1-2-19-3-20(16,17)18/h1-3H2,(H2,16,17,18)(H4,8,9,10,11,13)/f/h9,13,16-17H,8H2

InChI_3D 1S/C7H13N5O7P/c8-7-10-5(4(12(14)15)6(13)11-7)9-1-2-19-3-20(16,17)18/h1-3H2,(H,14,15)(H2,16,17,18)(H4,8,9,10,11,13)

AuxInfo 1/1/N:5,6,7,1,2,3,4,10,11,8,9,12,16,13,14,15,17,18,19,20/E:(14,15)(16,17,18)/F:5,6,7,1,2,3,4,10,11,8,9,12,16,13,14,17,18,15,19,20/E:(14,15)(16,17)/CRV:12.5/rA:32nCCCCCCCNNNNN+O-OOOOOOPHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2d4;d3s4;s4;s2s5;s1;s12;d12;;s3;;;s6s7;s7d15s17s18;s5;s5;s6;s6;s7;s7;s10;s10;s11;s16;s17;s18;/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;3.2529,1.8757,0;-.8675,1.5026,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.732,-.0024,0;.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;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 CHEMBL104276_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104276_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104276_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104276_t0.sdf

Formula	C₇H₁₂N₅O₇P
MW	309.18
InChIKey	UWRDMNZJYKGWRP-AKUDAMITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.79
logP	0.3051
PSA	210.29
MR	66.6927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.31509
PM7_Total_Energy_ev	-4194.56318
PM7_Electronic_Energy_ev	-25183.08088
PM7_Dipole_Debye	7.76519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.898
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	300.42
PM7_COSMO_Volue_cubic_ang	311.04
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	9.898
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	3.0682448807319465
OPENEYE_Name	2-[(2-amino-6-hydroxy-5-nitro-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid
SMILES	c1(c(nc(nc1O)N)NCCOCP(=O)(O)O)[N+](=O)[O-]
Canonical_SMILES	Nc1nc(NCCOCP(=O)(O)O)c(c(n1)O)[N](=O)O
InChI	1/C7H12N5O7P/c8-7-10-5(4(12(14)15)6(13)11-7)9-1-2-19-3-20(16,17)18/h1-3H2,(H2,16,17,18)(H4,8,9,10,11,13)/f/h9,13,16-17H,8H2
InChI_3D	1S/C7H13N5O7P/c8-7-10-5(4(12(14)15)6(13)11-7)9-1-2-19-3-20(16,17)18/h1-3H2,(H,14,15)(H2,16,17,18)(H4,8,9,10,11,13)
AuxInfo	1/1/N:5,6,7,1,2,3,4,10,11,8,9,12,16,13,14,15,17,18,19,20/E:(14,15)(16,17,18)/F:5,6,7,1,2,3,4,10,11,8,9,12,16,13,14,17,18,15,19,20/E:(14,15)(16,17)/CRV:12.5/rA:32nCCCCCCCNNNNN+O-OOOOOOPHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2d4;d3s4;s4;s2s5;s1;s12;d12;;s3;;;s6s7;s7d15s17s18;s5;s5;s6;s6;s7;s7;s10;s10;s11;s16;s17;s18;/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;3.2529,1.8757,0;-.8675,1.5026,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.732,-.0024,0;.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;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	CHEMBL104276_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104276_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104276_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104276_t0.sdf