CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02456 (2725)

Formula C₉H₁₄N₃O₈P

MW 323.2

InChIKey IERHLVCPSMICTF-GJHYXATPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.24

logP -1.8648

PSA 187.17

MR 66.7581

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.1834

PM7_Total_Energy_ev -4393.97576

PM7_Electronic_Energy_ev -29348.846

PM7_Dipole_Debye 4.81927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 284.75

PM7_COSMO_Volue_cubic_ang 325.59

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 9.307

PM7_Global_Hardness_ev 4.6535

PM7_Global_Softness_ev 0.21489201676157732

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.163375

PM7_Electrophilicity_ev 2.7385142634576125

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)(O)O)O)O

Canonical_SMILES O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O

InChI 1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/f/h16-17H,10H2

InChI_3D 1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1

AuxInfo 1/1/N:1,2,9,7,3,5,6,8,4,12,10,11,16,17,13,14,18,19,20,15,21/E:(16,17,18)/F:1,2,9,7,3,5,6,8,4,12,10,11,16,17,13,18,19,14,20,15,21/E:(16,17)/rA:35cCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;;s7s8;s5;s6;;;s9;d14s18s19s20;s1;s2;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.54,.1574,0;-4.0335,2.7567,0;

Duplicates DB02456;DB03403

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02456.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02456.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02456.sdf

Formula	C₉H₁₄N₃O₈P
MW	323.2
InChIKey	IERHLVCPSMICTF-GJHYXATPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.24
logP	-1.8648
PSA	187.17
MR	66.7581
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.1834
PM7_Total_Energy_ev	-4393.97576
PM7_Electronic_Energy_ev	-29348.846
PM7_Dipole_Debye	4.81927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	284.75
PM7_COSMO_Volue_cubic_ang	325.59
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	9.307
PM7_Global_Hardness_ev	4.6535
PM7_Global_Softness_ev	0.21489201676157732
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.163375
PM7_Electrophilicity_ev	2.7385142634576125
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O
InChI	1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/f/h16-17H,10H2
InChI_3D	1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
AuxInfo	1/1/N:1,2,9,7,3,5,6,8,4,12,10,11,16,17,13,14,18,19,20,15,21/E:(16,17,18)/F:1,2,9,7,3,5,6,8,4,12,10,11,16,17,13,18,19,14,20,15,21/E:(16,17)/rA:35cCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;;s7s8;s5;s6;;;s9;d14s18s19s20;s1;s2;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.54,.1574,0;-4.0335,2.7567,0;
Duplicates	DB02456;DB03403
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02456.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02456.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02456.sdf