CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04757_t0 (5088)

Formula C₁₁H₁₄N₅O₈P

MW 375.23

InChIKey GKAPYWCOOQBBHV-VHNIGJGINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.58

logP -1.582

PSA 204.85

MR 79.026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.63097

PM7_Total_Energy_ev -5009.34416

PM7_Electronic_Energy_ev -36347.41285

PM7_Dipole_Debye 13.84622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 326.17

PM7_COSMO_Volue_cubic_ang 371.07

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.063686742192284

OPENEYE_Name [(2~{S},3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-amino-6-oxo-3~{H}-purin-9-yl)-6-(hydroxymethyl)-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

SMILES c1nc2c(n1C3C4C(C(O3)CO)OC(O4)P(=O)(O)O)[nH]c(nc2=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@@H](O2)P(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O

InChI 1/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/f/h14,19-20H,12H2

InChI_3D 1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1

AuxInfo 1/1/N:11,1,8,2,6,7,3,4,9,5,10,16,12,15,13,14,22,17,18,23,24,21,19,20,25/E:(19,20,21)/F:11,1,8,2,6,7,3,4,9,5,10,16,12,15,13,14,22,17,23,24,18,21,19,20,25/E:(19,20)/rA:39cCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s4d5;s1s3s9;s3s5;s5;d4;;s6s10;s7s10;s8s9;s11;;;s10d18s23s24;s1;s6;s7;s8;s9;s10;s11;s11;s15;s16;s16;s22;s23;s24;/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;4.7663,-2.4215,0;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;6.5167,-3.4209,0;4.8717,-3.4215,0;3.7824,-2.2128,0;2.4709,-4.4853,0;2.5992,-7.3086,0;6.516,-1.4209,0;7.5163,-2.4206,0;6.5163,-2.4209,0;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;4.8184,-1.9242,0;2.4327,-6.2031,0;3.3838,-6.5121,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.1101,-7.4126,0;6.9489,-1.1708,0;7.7665,-2.8535,0;

Duplicates DB04757_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04757_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04757_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04757_t0.sdf

Formula	C₁₁H₁₄N₅O₈P
MW	375.23
InChIKey	GKAPYWCOOQBBHV-VHNIGJGINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.58
logP	-1.582
PSA	204.85
MR	79.026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.63097
PM7_Total_Energy_ev	-5009.34416
PM7_Electronic_Energy_ev	-36347.41285
PM7_Dipole_Debye	13.84622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	326.17
PM7_COSMO_Volue_cubic_ang	371.07
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.063686742192284
OPENEYE_Name	[(2~{S},3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-amino-6-oxo-3~{H}-purin-9-yl)-6-(hydroxymethyl)-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
SMILES	c1nc2c(n1C3C4C(C(O3)CO)OC(O4)P(=O)(O)O)[nH]c(nc2=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@@H](O2)P(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O
InChI	1/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/f/h14,19-20H,12H2
InChI_3D	1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1
AuxInfo	1/1/N:11,1,8,2,6,7,3,4,9,5,10,16,12,15,13,14,22,17,18,23,24,21,19,20,25/E:(19,20,21)/F:11,1,8,2,6,7,3,4,9,5,10,16,12,15,13,14,22,17,23,24,18,21,19,20,25/E:(19,20)/rA:39cCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s4d5;s1s3s9;s3s5;s5;d4;;s6s10;s7s10;s8s9;s11;;;s10d18s23s24;s1;s6;s7;s8;s9;s10;s11;s11;s15;s16;s16;s22;s23;s24;/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;4.7663,-2.4215,0;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;6.5167,-3.4209,0;4.8717,-3.4215,0;3.7824,-2.2128,0;2.4709,-4.4853,0;2.5992,-7.3086,0;6.516,-1.4209,0;7.5163,-2.4206,0;6.5163,-2.4209,0;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;4.8184,-1.9242,0;2.4327,-6.2031,0;3.3838,-6.5121,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.1101,-7.4126,0;6.9489,-1.1708,0;7.7665,-2.8535,0;
Duplicates	DB04757_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04757_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04757_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04757_t0.sdf