CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02454 (2724)

Formula C₉H₁₂N₅O₆P

MW 317.2

InChIKey IJEJRDCFMFEDGL-GJHYXATPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.16

logP -0.6427

PSA 175.65

MR 67.6153

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.7762

PM7_Total_Energy_ev -4147.96806

PM7_Electronic_Energy_ev -27936.80623

PM7_Dipole_Debye 2.4059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 277.26

PM7_COSMO_Volue_cubic_ang 321.17

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.850632102102102

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(CO3)OP(=O)(O)O)O

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

InChI 1/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/f/h16-17H,10H2

InChI_3D 1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1

AuxInfo 1/1/N:6,1,2,7,3,8,5,4,9,14,11,10,12,13,17,15,18,19,16,20,21/E:(16,17,18)/F:6,1,2,7,3,8,5,4,9,14,11,10,12,13,17,18,19,15,16,20,21/E:(16,17)/rA:33cCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s6s9;s8;;;s7;d15s18s19s20;s1;s2;s6;s6;s7;s8;s9;s14;s14;s17;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.9991,-6.5942,0;1.1523,-2.9869,0;4.0507,-2.6177,0;3.6023,-6.8156,0;4.7777,-5.1974,0;3.3809,-5.4188,0;4.19,-6.0065,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.8978,-4.4578,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;3.8057,-7.2723,0;4.5742,-4.7406,0;

Duplicates DB02454

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02454.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02454.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02454.sdf

Formula	C₉H₁₂N₅O₆P
MW	317.2
InChIKey	IJEJRDCFMFEDGL-GJHYXATPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.16
logP	-0.6427
PSA	175.65
MR	67.6153
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.7762
PM7_Total_Energy_ev	-4147.96806
PM7_Electronic_Energy_ev	-27936.80623
PM7_Dipole_Debye	2.4059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	277.26
PM7_COSMO_Volue_cubic_ang	321.17
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.850632102102102
OPENEYE_Name	[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(CO3)OP(=O)(O)O)O
Canonical_SMILES	O[C@@H]1[C@H](CO[C@H]1n1cnc2c1ncnc2N)OP(=O)(O)O
InChI	1/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/f/h16-17H,10H2
InChI_3D	1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1
AuxInfo	1/1/N:6,1,2,7,3,8,5,4,9,14,11,10,12,13,17,15,18,19,16,20,21/E:(16,17,18)/F:6,1,2,7,3,8,5,4,9,14,11,10,12,13,17,18,19,15,16,20,21/E:(16,17)/rA:33cCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s6s9;s8;;;s7;d15s18s19s20;s1;s2;s6;s6;s7;s8;s9;s14;s14;s17;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.9991,-6.5942,0;1.1523,-2.9869,0;4.0507,-2.6177,0;3.6023,-6.8156,0;4.7777,-5.1974,0;3.3809,-5.4188,0;4.19,-6.0065,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.8978,-4.4578,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;3.8057,-7.2723,0;4.5742,-4.7406,0;
Duplicates	DB02454
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02454.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02454.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02454.sdf