CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28806 (8417)

Formula C₁₀H₁₃N₄O₇P

MW 332.21

InChIKey PHNGFPPXDJJADG-VIUXTWLGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.99

logP -1.1227

PSA 169.6

MR 70.8436

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.74708

PM7_Total_Energy_ev -4393.32861

PM7_Electronic_Energy_ev -30370.64438

PM7_Dipole_Debye 7.63933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 282.59

PM7_COSMO_Volue_cubic_ang 331.17

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 3.1352156333449437

OPENEYE_Name [(2~{R},3~{S},5~{R})-3-hydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc[nH]c2=O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1nc[nH]c2=O

InChI 1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/f/h12,17-18H

InChI_3D 1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:6,10,4,1,7,8,9,2,3,5,12,14,11,13,18,15,16,19,20,21,17,22/E:(17,18,19)/F:6,10,4,1,7,8,9,2,3,5,12,14,11,13,18,15,19,20,16,21,17,22/E:(17,18)/rA:35cCCCCCCCCCCNNNNOOOOOOOPHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s7;s6;s8;d1s2;s3d4;s1s3s9;s4s5;d5;;s8s9;s7;;;s10;d16s19s20s21;s1;s4;s6;s6;s7;s8;s9;s10;s10;s14;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;4.422,-6.7192,0;5.2308,-7.3074,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.3017,-.2592,0;.2521,-6.4598,0;4.8457,-8.573,0;5.6158,-6.0419,0;

Duplicates ChEBI28806

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28806.sdf

Formula	C₁₀H₁₃N₄O₇P
MW	332.21
InChIKey	PHNGFPPXDJJADG-VIUXTWLGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.99
logP	-1.1227
PSA	169.6
MR	70.8436
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.74708
PM7_Total_Energy_ev	-4393.32861
PM7_Electronic_Energy_ev	-30370.64438
PM7_Dipole_Debye	7.63933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	282.59
PM7_COSMO_Volue_cubic_ang	331.17
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	3.1352156333449437
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc[nH]c2=O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1nc[nH]c2=O
InChI	1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/f/h12,17-18H
InChI_3D	1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:6,10,4,1,7,8,9,2,3,5,12,14,11,13,18,15,16,19,20,21,17,22/E:(17,18,19)/F:6,10,4,1,7,8,9,2,3,5,12,14,11,13,18,15,19,20,16,21,17,22/E:(17,18)/rA:35cCCCCCCCCCCNNNNOOOOOOOPHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s7;s6;s8;d1s2;s3d4;s1s3s9;s4s5;d5;;s8s9;s7;;;s10;d16s19s20s21;s1;s4;s6;s6;s7;s8;s9;s10;s10;s14;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;4.422,-6.7192,0;5.2308,-7.3074,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.3017,-.2592,0;.2521,-6.4598,0;4.8457,-8.573,0;5.6158,-6.0419,0;
Duplicates	ChEBI28806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28806.sdf