CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28722 (8370)

Formula C₁₀H₁₂N₅O₇P

MW 345.21

InChIKey VTZWDWJFPLLWGN-QKNFRNLNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.82

logP -1.0736

PSA 192.72

MR 72.6223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.97642

PM7_Total_Energy_ev -4565.41209

PM7_Electronic_Energy_ev -30411.29329

PM7_Dipole_Debye 2.83133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 306.11

PM7_COSMO_Volue_cubic_ang 338.95

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.915551906779661

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(=O)C(O3)COP(=O)(O)O)O

Canonical_SMILES O=C1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/f/h18-19H,11H2

InChI_3D 1S/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,16,19,17,20,21,22,18,23/E:(18,19,20)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,16,19,20,21,17,22,18,23/E:(18,19)/rA:35cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;d6;;s8s9;s7;;;s10;d17s20s21s22;s1;s2;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.1726,-5.3686,0;-.4138,-8.5003,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;

Duplicates ChEBI28722

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28722.sdf

Formula	C₁₀H₁₂N₅O₇P
MW	345.21
InChIKey	VTZWDWJFPLLWGN-QKNFRNLNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.82
logP	-1.0736
PSA	192.72
MR	72.6223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.97642
PM7_Total_Energy_ev	-4565.41209
PM7_Electronic_Energy_ev	-30411.29329
PM7_Dipole_Debye	2.83133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	306.11
PM7_COSMO_Volue_cubic_ang	338.95
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.915551906779661
OPENEYE_Name	[(2~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-3-oxo-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(=O)C(O3)COP(=O)(O)O)O
Canonical_SMILES	O=C1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/f/h18-19H,11H2
InChI_3D	1S/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,16,19,17,20,21,22,18,23/E:(18,19,20)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,16,19,20,21,17,22,18,23/E:(18,19)/rA:35cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;d6;;s8s9;s7;;;s10;d17s20s21s22;s1;s2;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.1726,-5.3686,0;-.4138,-8.5003,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;
Duplicates	ChEBI28722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28722.sdf