CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02623_t0 (2902)

Formula C₁₀H₁₆N₆O₁₀P₂

MW 442.22

InChIKey ZGPDMUBRWRJAQQ-CJIPHSKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -2.08

logP -1.2048

PSA 277.98

MR 88.8657

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.91619

PM7_Total_Energy_ev -5868.66165

PM7_Electronic_Energy_ev -43356.56481

PM7_Dipole_Debye 11.65813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 368.57

PM7_COSMO_Volue_cubic_ang 427.54

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.692522262964903

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-3~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonamidic acid

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)[nH]c(nc2=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)n1cnc2c1[nH]c(N)nc2=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)/f/h14,20,22H,11-12H2

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:10,1,8,2,6,7,3,4,9,5,15,16,11,14,12,13,21,22,17,23,18,24,19,25,20,26,27,28/rA:44cCCCCCCCCCCNNNNNNOOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4d5;s1s3s9;s3s5;s5;;d4;;;s8s9;s6;s7;;;s10;;s16d18s23s26;d19s24s25s26;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s16;s16;s21;s22;s23;s24;/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;-2.9588,-6.6233,0;0,1,0;-1.6989,-5.9807,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.3162,-7.8831,0;-.4138,-8.5003,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.0076,-6.9319,0;-.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;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;-3.3302,-6.958,0;-3.0629,-6.1343,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9815,-8.2545,0;-.0791,-8.8718,0;

Duplicates DB02623_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t0.sdf

Formula	C₁₀H₁₆N₆O₁₀P₂
MW	442.22
InChIKey	ZGPDMUBRWRJAQQ-CJIPHSKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-2.08
logP	-1.2048
PSA	277.98
MR	88.8657
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.91619
PM7_Total_Energy_ev	-5868.66165
PM7_Electronic_Energy_ev	-43356.56481
PM7_Dipole_Debye	11.65813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	368.57
PM7_COSMO_Volue_cubic_ang	427.54
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.692522262964903
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-3~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonamidic acid
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)[nH]c(nc2=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)n1cnc2c1[nH]c(N)nc2=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)/f/h14,20,22H,11-12H2
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:10,1,8,2,6,7,3,4,9,5,15,16,11,14,12,13,21,22,17,23,18,24,19,25,20,26,27,28/rA:44cCCCCCCCCCCNNNNNNOOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4d5;s1s3s9;s3s5;s5;;d4;;;s8s9;s6;s7;;;s10;;s16d18s23s26;d19s24s25s26;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s16;s16;s21;s22;s23;s24;/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;-2.9588,-6.6233,0;0,1,0;-1.6989,-5.9807,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.3162,-7.8831,0;-.4138,-8.5003,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.0076,-6.9319,0;-.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;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;-3.3302,-6.958,0;-3.0629,-6.1343,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9815,-8.2545,0;-.0791,-8.8718,0;
Duplicates	DB02623_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02623_t0.sdf