CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02098 (2355)

Formula C₁₀H₁₅N₅O₁₀P₂

MW 427.2

InChIKey AEOBEOJCBAYXBA-XLAGVHBBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -3.15

logP -1.1648

PSA 252.22

MR 84.4944

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.19688

PM7_Total_Energy_ev -5670.90809

PM7_Electronic_Energy_ev -41842.81211

PM7_Dipole_Debye 3.86412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 355.88

PM7_COSMO_Volue_cubic_ang 411.44

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.8957198443579766

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O

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

InChI 1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H,11H2

InChI_3D 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,19,17,22,23,16,20,21,25,18,24,27,26/E:(17,18,19)(20,21,22)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,19,22,23,17,20,21,16,25,18,24,27,26/E:(17,18)(20,21)/rA:42cCCCCCCCCCCNNNNNOOOOOOOOOOPPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;s8s9;s6;;;;;s7;s10;d16s20s21s24;d17s22s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;s22;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.4519,-4.6959,0;2.4725,-4.4866,0;3.9505,-3.8292,0;2.3665,-3.4907,0;5.1248,-2.5317,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.278,-3.488,0;7.1378,-.3073,0;3.2845,-3.0827,0;2.9107,-6.3602,0;-1.2775,-4.4885,0;-.277,-5.488,0;5.7254,-.3778,0;7.2083,-1.7198,0;.7225,-4.4875,0;5.7958,-1.7902,0;-.2775,-4.488,0;6.4668,-1.0488,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.9088,-4.899,0;2.4201,-4.9839,0;4.3549,-4.1233,0;1.8775,-3.5949,0;5.4955,-2.8672,0;4.7541,-2.1962,0;-.433,1.25,0;.433,1.25,0;3.2452,-6.7318,0;-1.5273,-4.9216,0;.1561,-5.7378,0;5.8306,.111,0;7.1031,-2.2086,0;

Duplicates DB02098

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02098.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02098.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02098.sdf

Formula	C₁₀H₁₅N₅O₁₀P₂
MW	427.2
InChIKey	AEOBEOJCBAYXBA-XLAGVHBBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-3.15
logP	-1.1648
PSA	252.22
MR	84.4944
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.19688
PM7_Total_Energy_ev	-5670.90809
PM7_Electronic_Energy_ev	-41842.81211
PM7_Dipole_Debye	3.86412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	355.88
PM7_COSMO_Volue_cubic_ang	411.44
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.8957198443579766
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
InChI	1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H,11H2
InChI_3D	1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,19,17,22,23,16,20,21,25,18,24,27,26/E:(17,18,19)(20,21,22)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,19,22,23,17,20,21,16,25,18,24,27,26/E:(17,18)(20,21)/rA:42cCCCCCCCCCCNNNNNOOOOOOOOOOPPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;s8s9;s6;;;;;s7;s10;d16s20s21s24;d17s22s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;s22;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.4519,-4.6959,0;2.4725,-4.4866,0;3.9505,-3.8292,0;2.3665,-3.4907,0;5.1248,-2.5317,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.278,-3.488,0;7.1378,-.3073,0;3.2845,-3.0827,0;2.9107,-6.3602,0;-1.2775,-4.4885,0;-.277,-5.488,0;5.7254,-.3778,0;7.2083,-1.7198,0;.7225,-4.4875,0;5.7958,-1.7902,0;-.2775,-4.488,0;6.4668,-1.0488,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.9088,-4.899,0;2.4201,-4.9839,0;4.3549,-4.1233,0;1.8775,-3.5949,0;5.4955,-2.8672,0;4.7541,-2.1962,0;-.433,1.25,0;.433,1.25,0;3.2452,-6.7318,0;-1.5273,-4.9216,0;.1561,-5.7378,0;5.8306,.111,0;7.1031,-2.2086,0;
Duplicates	DB02098
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02098.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02098.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02098.sdf