CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06843 (6157)

Formula C₁₀H₁₄N₅O₅P

MW 315.23

InChIKey NFGZMOICZSFFLB-YGRXQZGMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.775

PSA 155.42

MR 71.2605

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.54444

PM7_Total_Energy_ev -4002.88138

PM7_Electronic_Energy_ev -26495.67772

PM7_Dipole_Debye 2.49069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 296.58

PM7_COSMO_Volue_cubic_ang 328.28

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.8172271088680607

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

SMILES c1nc2c(c(n1)N)ncn2C3CC(C(O3)C)OP(=O)(O)O

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

InChI 1/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/f/h16-17H,11H2

InChI_3D 1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1

AuxInfo 1/1/N:10,6,1,2,8,7,9,3,5,4,15,12,11,13,14,16,18,19,17,20,21/E:(16,17,18)/F:10,6,1,2,8,7,9,3,5,4,15,12,11,13,14,18,19,16,17,20,21/E:(16,17)/rA:35cCCCCCCCCCCNNNNNOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;;;s7;d16s18s19s20;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s15;s15;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.1213,-8.2579,0;2.8702,-4.355,0;1.382,-7.6171,0;-.5194,-6.9971,0;.7413,-6.3564,0;.4313,-7.3071,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.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;4.0177,-6.4251,0;-.433,1.25,0;.433,1.25,0;1.4855,-8.1063,0;-.6229,-6.5079,0;

Duplicates DB06843

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06843.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06843.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06843.sdf

Formula	C₁₀H₁₄N₅O₅P
MW	315.23
InChIKey	NFGZMOICZSFFLB-YGRXQZGMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.775
PSA	155.42
MR	71.2605
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.54444
PM7_Total_Energy_ev	-4002.88138
PM7_Electronic_Energy_ev	-26495.67772
PM7_Dipole_Debye	2.49069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	296.58
PM7_COSMO_Volue_cubic_ang	328.28
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.8172271088680607
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-methyl-tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3CC(C(O3)C)OP(=O)(O)O
Canonical_SMILES	C[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
InChI	1/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/f/h16-17H,11H2
InChI_3D	1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
AuxInfo	1/1/N:10,6,1,2,8,7,9,3,5,4,15,12,11,13,14,16,18,19,17,20,21/E:(16,17,18)/F:10,6,1,2,8,7,9,3,5,4,15,12,11,13,14,18,19,16,17,20,21/E:(16,17)/rA:35cCCCCCCCCCCNNNNNOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;;;s7;d16s18s19s20;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s15;s15;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.1213,-8.2579,0;2.8702,-4.355,0;1.382,-7.6171,0;-.5194,-6.9971,0;.7413,-6.3564,0;.4313,-7.3071,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.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;4.0177,-6.4251,0;-.433,1.25,0;.433,1.25,0;1.4855,-8.1063,0;-.6229,-6.5079,0;
Duplicates	DB06843
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06843.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06843.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06843.sdf