CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02623_t1 (2903)

Formula C₁₀H₁₄N₆O₁₀P₂

MW 440.2

InChIKey ZGPDMUBRWRJAQQ-MWWUCNQGNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 1

XLogP3 0

XLogP -4.08

logP -1.2048

PSA 277.98

MR 88.8657

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.22807

PM7_Total_Energy_ev -5843.86296

PM7_Electronic_Energy_ev -42358.24751

PM7_Dipole_Debye 28.69491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.834

PM7_LUMO_Energy_ev 3.351

PM7_COSMO_Area_square_ang 363.33

PM7_COSMO_Volue_cubic_ang 415.58

PM7_Electron_Affinity_ev -3.351

PM7_Ionization_Energy_ev 1.834

PM7_Energy_Gap_ev 5.185

PM7_Global_Hardness_ev 2.5925

PM7_Global_Softness_ev 0.3857280617164899

PM7_Chemical_Potential_ev 0.7585

PM7_Electronigativity_ev -0.7585

PM7_Back_Donation_Energy_ev -0.648125

PM7_Electrophilicity_ev 0.1109589681774349

OPENEYE_Name amino-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])OP(=O)(N)[O-])O)O)nc([nH]c2=O)N

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O)N)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O

InChI 1/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/p-2/fC10H14N6O10P2/h15H,11-12H2/q-2

InChI_3D 1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,3,4,9,5,15,16,11,14,12,13,21,22,17,18,23,19,24,25,20,26,27,28/E:(20,21)(22,23)/F:m/E:m/rA:42cCCCCCCCCCCNNNNNNOOOOOOO-O-OOPPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4s5;s1s3s9;s3d5;s5;;d4;;;s8s9;s6;s7;;;s10;;s16d18s23s26;d19s24s25s26;s1;s6;s7;s8;s9;s10;s10;s12;s15;s15;s16;s16;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;-1.0311,-10.4027,0;0,1,0;-1.6736,-9.1429,0;-1.0564,-7.2405,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2287,-9.7602,0;.846,-7.8578,0;.2034,-6.598,0;-.4138,-8.5003,0;-.7224,-9.4515,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;-.6963,-10.7741,0;-1.5201,-10.5069,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB02623_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t1.sdf

Formula	C₁₀H₁₄N₆O₁₀P₂
MW	440.2
InChIKey	ZGPDMUBRWRJAQQ-MWWUCNQGNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	1
XLogP3	0
XLogP	-4.08
logP	-1.2048
PSA	277.98
MR	88.8657
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.22807
PM7_Total_Energy_ev	-5843.86296
PM7_Electronic_Energy_ev	-42358.24751
PM7_Dipole_Debye	28.69491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.834
PM7_LUMO_Energy_ev	3.351
PM7_COSMO_Area_square_ang	363.33
PM7_COSMO_Volue_cubic_ang	415.58
PM7_Electron_Affinity_ev	-3.351
PM7_Ionization_Energy_ev	1.834
PM7_Energy_Gap_ev	5.185
PM7_Global_Hardness_ev	2.5925
PM7_Global_Softness_ev	0.3857280617164899
PM7_Chemical_Potential_ev	0.7585
PM7_Electronigativity_ev	-0.7585
PM7_Back_Donation_Energy_ev	-0.648125
PM7_Electrophilicity_ev	0.1109589681774349
OPENEYE_Name	amino-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])OP(=O)(N)[O-])O)O)nc([nH]c2=O)N
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O)N)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
InChI	1/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/p-2/fC10H14N6O10P2/h15H,11-12H2/q-2
InChI_3D	1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,3,4,9,5,15,16,11,14,12,13,21,22,17,18,23,19,24,25,20,26,27,28/E:(20,21)(22,23)/F:m/E:m/rA:42cCCCCCCCCCCNNNNNNOOOOOOO-O-OOPPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4s5;s1s3s9;s3d5;s5;;d4;;;s8s9;s6;s7;;;s10;;s16d18s23s26;d19s24s25s26;s1;s6;s7;s8;s9;s10;s10;s12;s15;s15;s16;s16;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;-1.0311,-10.4027,0;0,1,0;-1.6736,-9.1429,0;-1.0564,-7.2405,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2287,-9.7602,0;.846,-7.8578,0;.2034,-6.598,0;-.4138,-8.5003,0;-.7224,-9.4515,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;-.6963,-10.7741,0;-1.5201,-10.5069,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB02623_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t1.sdf