CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105746_t1 (5965)

Formula C₇H₁₂N₅O₅P

MW 277.18

InChIKey OQZJUTCBVYTWKE-KMMNKYPENA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.97

logP -0.2666

PSA 186.39

MR 64.6583

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.46828

PM7_Total_Energy_ev -3605.89821

PM7_Electronic_Energy_ev -21736.37881

PM7_Dipole_Debye 22.39454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.163

PM7_LUMO_Energy_ev 5.788

PM7_COSMO_Area_square_ang 259.69

PM7_COSMO_Volue_cubic_ang 280.91

PM7_Electron_Affinity_ev -5.788

PM7_Ionization_Energy_ev 0.163

PM7_Energy_Gap_ev 5.951

PM7_Global_Hardness_ev 2.9755

PM7_Global_Softness_ev 0.33607797008906065

PM7_Chemical_Potential_ev 2.8125

PM7_Electronigativity_ev -2.8125

PM7_Back_Donation_Energy_ev -0.743875

PM7_Electrophilicity_ev 1.329214627793648

OPENEYE_Name 2,5-diamino-4-[2-(phosphonatomethoxy)ethylamino]-1~{H}-pyrimidin-6-one

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

Canonical_SMILES Nc1nc(NCCOCP(=O)(O)O)c(c(=O)[nH]1)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)/p-2/fC7H12N5O5P/h10,12H,9H2/q-2

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:m/E:m/rA:30nCCCCCCCNNNNNOOO-O-OPHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2d4;s3s4;s1;s4;s2s5;;d3;;;s6s7;s7d13s15s16;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.5995,-2.4976,0;4.3315,-3.4976,0;1.7348,0,0;.8674,1.5126,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-1.4976,0;5.6975,-3.1316,0;-.8675,1.5026,0;4.6975,-4.8636,0;6.0636,-4.4976,0;3.4655,-2.9976,0;5.1975,-3.9976,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.8495,-2.0646,0;2.3495,-2.9306,0;4.5815,-3.0646,0;4.0815,-3.9306,0;.8674,2.0126,0;-1.2987,-.2518,0;-.8646,-1.0012,0;2.6037,2.0026,0;3.0346,1.2513,0;.4344,-1.7476,0;

Duplicates CHEMBL105746_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t1.sdf

Formula	C₇H₁₂N₅O₅P
MW	277.18
InChIKey	OQZJUTCBVYTWKE-KMMNKYPENA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.97
logP	-0.2666
PSA	186.39
MR	64.6583
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.46828
PM7_Total_Energy_ev	-3605.89821
PM7_Electronic_Energy_ev	-21736.37881
PM7_Dipole_Debye	22.39454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.163
PM7_LUMO_Energy_ev	5.788
PM7_COSMO_Area_square_ang	259.69
PM7_COSMO_Volue_cubic_ang	280.91
PM7_Electron_Affinity_ev	-5.788
PM7_Ionization_Energy_ev	0.163
PM7_Energy_Gap_ev	5.951
PM7_Global_Hardness_ev	2.9755
PM7_Global_Softness_ev	0.33607797008906065
PM7_Chemical_Potential_ev	2.8125
PM7_Electronigativity_ev	-2.8125
PM7_Back_Donation_Energy_ev	-0.743875
PM7_Electrophilicity_ev	1.329214627793648
OPENEYE_Name	2,5-diamino-4-[2-(phosphonatomethoxy)ethylamino]-1~{H}-pyrimidin-6-one
SMILES	c1(c(nc([nH]c1=O)N)NCCOCP(=O)([O-])[O-])N
Canonical_SMILES	Nc1nc(NCCOCP(=O)(O)O)c(c(=O)[nH]1)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)/p-2/fC7H12N5O5P/h10,12H,9H2/q-2
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:m/E:m/rA:30nCCCCCCCNNNNNOOO-O-OPHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2d4;s3s4;s1;s4;s2s5;;d3;;;s6s7;s7d13s15s16;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.5995,-2.4976,0;4.3315,-3.4976,0;1.7348,0,0;.8674,1.5126,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-1.4976,0;5.6975,-3.1316,0;-.8675,1.5026,0;4.6975,-4.8636,0;6.0636,-4.4976,0;3.4655,-2.9976,0;5.1975,-3.9976,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.8495,-2.0646,0;2.3495,-2.9306,0;4.5815,-3.0646,0;4.0815,-3.9306,0;.8674,2.0126,0;-1.2987,-.2518,0;-.8646,-1.0012,0;2.6037,2.0026,0;3.0346,1.2513,0;.4344,-1.7476,0;
Duplicates	CHEMBL105746_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105746_t1.sdf