CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1012_p7 (243)

Formula C₁₀H₁₄N₆O₆P

MW 345.23

InChIKey WCNLOVDQFDDWLB-SZBLABMONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.46

logP -2.0322

PSA 203.29

MR 76.3874

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.68529

PM7_Total_Energy_ev -4483.13915

PM7_Electronic_Energy_ev -31821.21358

PM7_Dipole_Debye 22.24718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.647

PM7_LUMO_Energy_ev 1.078

PM7_COSMO_Area_square_ang 290.58

PM7_COSMO_Volue_cubic_ang 333.55

PM7_Electron_Affinity_ev -1.078

PM7_Ionization_Energy_ev 4.647

PM7_Energy_Gap_ev 5.725

PM7_Global_Hardness_ev 2.8625

PM7_Global_Softness_ev 0.34934497816593885

PM7_Chemical_Potential_ev -1.7845

PM7_Electronigativity_ev 1.7845

PM7_Back_Donation_Energy_ev -0.715625

PM7_Electrophilicity_ev 0.5562341048034934

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-azaniumyl-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])[O-])O)[NH3+]

Canonical_SMILES O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1[NH3+])n1cnc2c1ncnc2N

InChI 1/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-1/fC10H14N6O6P/h11H,12H2/q-1

InChI_3D 1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p+1/t4-,5-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,17,20,21,22,18,23/E:(18,19,20)/F:m/E:m/rA:37cCCCCCCCCCCNNNNNN+OOOO-O-OPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;;s8s9;s7;;;s10;d17s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s19;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;2.1348,-2.7774,0;4.8929,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.0482,-5.5122,0;6.906,.4054,0;3.0479,-2.3687,0;4.811,-4.6986,0;6.9764,-1.0071,0;5.4935,.335,0;5.564,-1.0775,0;6.235,-.3361,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7352,-3.7706,0;3.0589,-4.4571,0;4.1222,-3.4117,0;1.6455,-2.8803,0;4.5222,-1.4834,0;5.2637,-2.1545,0;-.433,1.25,0;.433,1.25,0;2.5453,-5.5657,0;1.5511,-5.4588,0;4.8618,-5.196,0;1.9948,-6.0094,0;

Duplicates ChEBI1012_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p7.sdf

Formula	C₁₀H₁₄N₆O₆P
MW	345.23
InChIKey	WCNLOVDQFDDWLB-SZBLABMONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.46
logP	-2.0322
PSA	203.29
MR	76.3874
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.68529
PM7_Total_Energy_ev	-4483.13915
PM7_Electronic_Energy_ev	-31821.21358
PM7_Dipole_Debye	22.24718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.647
PM7_LUMO_Energy_ev	1.078
PM7_COSMO_Area_square_ang	290.58
PM7_COSMO_Volue_cubic_ang	333.55
PM7_Electron_Affinity_ev	-1.078
PM7_Ionization_Energy_ev	4.647
PM7_Energy_Gap_ev	5.725
PM7_Global_Hardness_ev	2.8625
PM7_Global_Softness_ev	0.34934497816593885
PM7_Chemical_Potential_ev	-1.7845
PM7_Electronigativity_ev	1.7845
PM7_Back_Donation_Energy_ev	-0.715625
PM7_Electrophilicity_ev	0.5562341048034934
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-azaniumyl-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])[O-])O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1[NH3+])n1cnc2c1ncnc2N
InChI	1/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-1/fC10H14N6O6P/h11H,12H2/q-1
InChI_3D	1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p+1/t4-,5-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,17,20,21,22,18,23/E:(18,19,20)/F:m/E:m/rA:37cCCCCCCCCCCNNNNNN+OOOO-O-OPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;;s8s9;s7;;;s10;d17s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s19;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;2.1348,-2.7774,0;4.8929,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.0482,-5.5122,0;6.906,.4054,0;3.0479,-2.3687,0;4.811,-4.6986,0;6.9764,-1.0071,0;5.4935,.335,0;5.564,-1.0775,0;6.235,-.3361,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7352,-3.7706,0;3.0589,-4.4571,0;4.1222,-3.4117,0;1.6455,-2.8803,0;4.5222,-1.4834,0;5.2637,-2.1545,0;-.433,1.25,0;.433,1.25,0;2.5453,-5.5657,0;1.5511,-5.4588,0;4.8618,-5.196,0;1.9948,-6.0094,0;
Duplicates	ChEBI1012_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p7.sdf