CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02836_t1 (3107)

Formula C₁₀H₁₀N₅O₁₃P₃

MW 501.14

InChIKey NGYWTCOGOZELRS-NEHCFYAENA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 18

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -5.39

logP -0.7089

PSA 297.3

MR 94.8778

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -497.00649

PM7_Total_Energy_ev -6661.03311

PM7_Electronic_Energy_ev -51933.43114

PM7_Dipole_Debye 17.39775

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.673

PM7_LUMO_Energy_ev 9.918

PM7_COSMO_Area_square_ang 349.29

PM7_COSMO_Volue_cubic_ang 442.93

PM7_Electron_Affinity_ev -9.918

PM7_Ionization_Energy_ev -3.673

PM7_Energy_Gap_ev 6.245

PM7_Global_Hardness_ev 3.1225

PM7_Global_Softness_ev 0.32025620496397117

PM7_Chemical_Potential_ev 6.7955

PM7_Electronigativity_ev -6.7955

PM7_Back_Donation_Energy_ev -0.780625

PM7_Electrophilicity_ev 7.394526861489191

OPENEYE_Name [[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-amino-6-oxo-1~{H}-purin-9-yl)-2-oxido-2-oxo-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxido-phosphoryl] phosphate

SMILES c1nc2c(n1C3C4C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])OP(=O)(O4)[O-])nc([nH]c2=O)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@@H]2[C@H]1O[P@@](=O)(O2)O)CO[P@@](=O)(OP(=O)(O)O)O

InChI 1/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/p-4/fC10H10N5O13P3/h14H,11H2/q-4

InChI_3D 1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,14,12,13,16,18,24,25,19,26,17,23,27,22,20,21,28,30,31,29/E:(17,18,19)(20,21)(22,23)/F:m/E:m/rA:41cCCCCCCCCCCNNNNNOOOOOOOO-O-O-O-OOPPPHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4s5;s1s3s9;s3d5;s5;d4;;;;s6;s7;s8s9;;;;;s10;;d17s20s21s23;d18s24s25s28;d19s26s27s28;s1;s6;s7;s8;s9;s10;s10;s12;s15;s15;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.9492,-3.8272,0;3.2801,-3.0839,0;3.4491,-4.6933,0;2.3665,-3.4907,0;2.9083,-6.3576,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;5.7663,-2.4212,0;1.363,-11.1128,0;3.2412,-8.5687,0;4.8717,-3.4215,0;3.7824,-2.2128,0;2.4709,-4.4853,0;4.8705,-1.4269,0;2.6231,-10.4708,0;.721,-9.8527,0;1.3391,-7.9506,0;2.5992,-7.3086,0;1.9811,-9.2107,0;4.7663,-2.4215,0;1.672,-10.1618,0;2.2901,-8.2597,0;2.9178,-1.0115,0;4.2829,-4.1996,0;2.9455,-2.7124,0;3.9059,-4.8967,0;1.8774,-3.5946,0;2.4327,-6.2031,0;3.3838,-6.5121,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;

Duplicates DB02836_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t1.sdf

Formula	C₁₀H₁₀N₅O₁₃P₃
MW	501.14
InChIKey	NGYWTCOGOZELRS-NEHCFYAENA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	18
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-5.39
logP	-0.7089
PSA	297.3
MR	94.8778
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-497.00649
PM7_Total_Energy_ev	-6661.03311
PM7_Electronic_Energy_ev	-51933.43114
PM7_Dipole_Debye	17.39775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.673
PM7_LUMO_Energy_ev	9.918
PM7_COSMO_Area_square_ang	349.29
PM7_COSMO_Volue_cubic_ang	442.93
PM7_Electron_Affinity_ev	-9.918
PM7_Ionization_Energy_ev	-3.673
PM7_Energy_Gap_ev	6.245
PM7_Global_Hardness_ev	3.1225
PM7_Global_Softness_ev	0.32025620496397117
PM7_Chemical_Potential_ev	6.7955
PM7_Electronigativity_ev	-6.7955
PM7_Back_Donation_Energy_ev	-0.780625
PM7_Electrophilicity_ev	7.394526861489191
OPENEYE_Name	[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-amino-6-oxo-1~{H}-purin-9-yl)-2-oxido-2-oxo-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxido-phosphoryl] phosphate
SMILES	c1nc2c(n1C3C4C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])OP(=O)(O4)[O-])nc([nH]c2=O)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@@H]2[C@H]1O[P@@](=O)(O2)O)CO[P@@](=O)(OP(=O)(O)O)O
InChI	1/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/p-4/fC10H10N5O13P3/h14H,11H2/q-4
InChI_3D	1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,14,12,13,16,18,24,25,19,26,17,23,27,22,20,21,28,30,31,29/E:(17,18,19)(20,21)(22,23)/F:m/E:m/rA:41cCCCCCCCCCCNNNNNOOOOOOOO-O-O-O-OOPPPHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4s5;s1s3s9;s3d5;s5;d4;;;;s6;s7;s8s9;;;;;s10;;d17s20s21s23;d18s24s25s28;d19s26s27s28;s1;s6;s7;s8;s9;s10;s10;s12;s15;s15;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.9492,-3.8272,0;3.2801,-3.0839,0;3.4491,-4.6933,0;2.3665,-3.4907,0;2.9083,-6.3576,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;5.7663,-2.4212,0;1.363,-11.1128,0;3.2412,-8.5687,0;4.8717,-3.4215,0;3.7824,-2.2128,0;2.4709,-4.4853,0;4.8705,-1.4269,0;2.6231,-10.4708,0;.721,-9.8527,0;1.3391,-7.9506,0;2.5992,-7.3086,0;1.9811,-9.2107,0;4.7663,-2.4215,0;1.672,-10.1618,0;2.2901,-8.2597,0;2.9178,-1.0115,0;4.2829,-4.1996,0;2.9455,-2.7124,0;3.9059,-4.8967,0;1.8774,-3.5946,0;2.4327,-6.2031,0;3.3838,-6.5121,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;
Duplicates	DB02836_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t1.sdf