CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02527_s0 (2800)

Formula C₁₀H₁₂N₅O₆P

MW 329.21

InChIKey LCASBXQFUSUVRR-QUEJPTBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.75

logP -0.022

PSA 167.55

MR 71.1942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.62236

PM7_Total_Energy_ev -4269.38003

PM7_Electronic_Energy_ev -28871.47216

PM7_Dipole_Debye 3.06233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 287.82

PM7_COSMO_Volue_cubic_ang 320.93

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 2.9760791859225026

OPENEYE_Name (2~{R},4~{a}~{S},6~{R},7~{R},7~{a}~{S})-6-(6-aminopurin-9-ium-7-id-9-yl)-2-hydroxy-2-oxo-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

SMILES c1[n-]c2c([n+]1C3C(C4C(O3)COP(=O)(O4)O)O)ncnc2N

Canonical_SMILES O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]2O[C@H]1n1c[nH]c2c1ncnc2N

InChI 1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H3,11,12,13,17,18)/f/h17H,11H2

InChI_3D 1S/C10H13N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,14,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10+/m0/s1

AuxInfo 1/6/N:6,2,1,7,3,9,8,5,4,10,15,13,12,11,14,20,16,21,17,18,19,22/E:(17,18)/F:6,2,1,7,3,9,8,5,4,10,15,13,12,11,14,20,21,16,17,18,19,22/rA:34cCCCCCCCCCCN-NNN+NOOOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s1s3;d2s4;s2d5;d1s4s10;s5;;s6;s7s10;s8;s9;;d16s17s19s21;s1;s2;s6;s6;s7;s8;s9;s10;s15;s15;s20;s21;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;.2271,-4.5745,0;1.0442,-3.9882,0;1.9642,-4.398,0;2.6382,-3.6497,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.9772,-6.6767,0;.3379,-5.574,0;1.1498,-2.9867,0;2.0647,-5.3929,0;4.0542,-2.6213,0;.6982,-6.8127,0;1.2567,-5.9832,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.2533,-4.7132,0;.0088,-4.1246,0;1.0949,-4.4856,0;2.4394,-4.5535,0;2.9727,-4.0213,0;2.5916,-2.574,0;-.433,1.25,0;.433,1.25,0;4.5109,-2.8247,0;.9177,-7.262,0;

Duplicates DB02527_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02527_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02527_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02527_s0.sdf

Formula	C₁₀H₁₂N₅O₆P
MW	329.21
InChIKey	LCASBXQFUSUVRR-QUEJPTBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.75
logP	-0.022
PSA	167.55
MR	71.1942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.62236
PM7_Total_Energy_ev	-4269.38003
PM7_Electronic_Energy_ev	-28871.47216
PM7_Dipole_Debye	3.06233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	287.82
PM7_COSMO_Volue_cubic_ang	320.93
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	2.9760791859225026
OPENEYE_Name	(2~{R},4~{a}~{S},6~{R},7~{R},7~{a}~{S})-6-(6-aminopurin-9-ium-7-id-9-yl)-2-hydroxy-2-oxo-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES	c1[n-]c2c([n+]1C3C(C4C(O3)COP(=O)(O4)O)O)ncnc2N
Canonical_SMILES	O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]2O[C@H]1n1c[nH]c2c1ncnc2N
InChI	1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H3,11,12,13,17,18)/f/h17H,11H2
InChI_3D	1S/C10H13N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,14,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10+/m0/s1
AuxInfo	1/6/N:6,2,1,7,3,9,8,5,4,10,15,13,12,11,14,20,16,21,17,18,19,22/E:(17,18)/F:6,2,1,7,3,9,8,5,4,10,15,13,12,11,14,20,21,16,17,18,19,22/rA:34cCCCCCCCCCCN-NNN+NOOOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s1s3;d2s4;s2d5;d1s4s10;s5;;s6;s7s10;s8;s9;;d16s17s19s21;s1;s2;s6;s6;s7;s8;s9;s10;s15;s15;s20;s21;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;.2271,-4.5745,0;1.0442,-3.9882,0;1.9642,-4.398,0;2.6382,-3.6497,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.9772,-6.6767,0;.3379,-5.574,0;1.1498,-2.9867,0;2.0647,-5.3929,0;4.0542,-2.6213,0;.6982,-6.8127,0;1.2567,-5.9832,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.2533,-4.7132,0;.0088,-4.1246,0;1.0949,-4.4856,0;2.4394,-4.5535,0;2.9727,-4.0213,0;2.5916,-2.574,0;-.433,1.25,0;.433,1.25,0;4.5109,-2.8247,0;.9177,-7.262,0;
Duplicates	DB02527_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02527_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02527_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02527_s0.sdf