CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02836_t0 (3106)

Formula C₁₀H₁₄N₅O₁₃P₃

MW 505.17

InChIKey NGYWTCOGOZELRS-XHBHANDUNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.71

logP -0.7089

PSA 297.3

MR 94.8778

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -652.31359

PM7_Total_Energy_ev -6721.0311

PM7_Electronic_Energy_ev -53924.94941

PM7_Dipole_Debye 10.25869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 357.47

PM7_COSMO_Volue_cubic_ang 451.3

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -5.4075

PM7_Electronigativity_ev 5.4075

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 4.011669124708464

OPENEYE_Name [(2~{R},3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-amino-6-oxo-3~{H}-purin-9-yl)-2-hydroxy-2-oxo-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl phosphono hydrogen phosphate

SMILES c1nc2c(n1C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)[nH]c(nc2=O)N

Canonical_SMILES Nc1nc(=O)c2c([nH]1)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)/f/h13,17-18,20,22H,11H2

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:10,1,8,2,6,7,3,4,9,5,15,11,14,12,13,16,24,25,18,26,19,23,17,27,22,20,21,28,30,31,29/E:(17,18)/rA:45cCCCCCCCCCCNNNNNOOOOOOOOOOOOOPPPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4d5;s1s3s9;s3s5;s5;d4;;;;s6;s7;s8s9;;;;;s10;;d17s20s21s23;d18s24s25s28;d19s26s27s28;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s23;s24;s25;s26;/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;5.1433,-9.1869,0;1.3391,-7.9506,0;4.8717,-3.4215,0;3.7824,-2.2128,0;2.4709,-4.4853,0;4.8705,-1.4269,0;4.5013,-7.9268,0;3.8832,-9.8288,0;1.9811,-9.2107,0;2.5992,-7.3086,0;3.2412,-8.5687,0;4.7663,-2.4215,0;4.1922,-8.8778,0;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;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.3272,-1.2234,0;4.9904,-7.8228,0;3.3941,-9.9328,0;1.492,-9.3146,0;

Duplicates DB02836_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t0.sdf

Formula	C₁₀H₁₄N₅O₁₃P₃
MW	505.17
InChIKey	NGYWTCOGOZELRS-XHBHANDUNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.71
logP	-0.7089
PSA	297.3
MR	94.8778
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-652.31359
PM7_Total_Energy_ev	-6721.0311
PM7_Electronic_Energy_ev	-53924.94941
PM7_Dipole_Debye	10.25869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	357.47
PM7_COSMO_Volue_cubic_ang	451.3
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-5.4075
PM7_Electronigativity_ev	5.4075
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	4.011669124708464
OPENEYE_Name	[(2~{R},3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-amino-6-oxo-3~{H}-purin-9-yl)-2-hydroxy-2-oxo-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl phosphono hydrogen phosphate
SMILES	c1nc2c(n1C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)[nH]c(nc2=O)N
Canonical_SMILES	Nc1nc(=O)c2c([nH]1)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)/f/h13,17-18,20,22H,11H2
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:10,1,8,2,6,7,3,4,9,5,15,11,14,12,13,16,24,25,18,26,19,23,17,27,22,20,21,28,30,31,29/E:(17,18)/rA:45cCCCCCCCCCCNNNNNOOOOOOOOOOOOOPPPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4d5;s1s3s9;s3s5;s5;d4;;;;s6;s7;s8s9;;;;;s10;;d17s20s21s23;d18s24s25s28;d19s26s27s28;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s23;s24;s25;s26;/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;5.1433,-9.1869,0;1.3391,-7.9506,0;4.8717,-3.4215,0;3.7824,-2.2128,0;2.4709,-4.4853,0;4.8705,-1.4269,0;4.5013,-7.9268,0;3.8832,-9.8288,0;1.9811,-9.2107,0;2.5992,-7.3086,0;3.2412,-8.5687,0;4.7663,-2.4215,0;4.1922,-8.8778,0;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;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.3272,-1.2234,0;4.9904,-7.8228,0;3.3941,-9.9328,0;1.492,-9.3146,0;
Duplicates	DB02836_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02836_t0.sdf