CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17139_s0 (13368)

Formula C₁₇H₂₁N₄O₈P

MW 440.35

InChIKey HOAHIHGOMCBTFW-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.44

logP 0.938

PSA 180.96

MR 102.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.94298

PM7_Total_Energy_ev -5655.57524

PM7_Electronic_Energy_ev -48252.6432

PM7_Dipole_Debye 4.86789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 369.85

PM7_COSMO_Volue_cubic_ang 470.1

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.708939376309053

OPENEYE_Name 4-amino-1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-[[(2~{S},4~{S})-2-oxo-4-(4-pyridyl)-1,3,2$l^{5}-dioxaphosphinan-2-yl]oxymethyl]tetrahydrofuran-2-yl]pyrimidin-1-ium-3-id-2-one

SMILES c1cnccc1C2CCOP(=O)(O2)OCC3C(C(C(O3)[n+]4ccc([n-]c4=O)N)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@]2(=O)OCC[C@H](O2)c2ccncc2)O[C@H]([C@H]1O)n1ccc([nH]c1=O)N

InChI 1/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H2,18,20,24)/f/h18H2

InChI_3D 1S/C17H22N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H3,18,20,24)/t11-,12+,14+,15-,16+,30-/m0/s1

AuxInfo 1/5/N:1,2,6,10,3,4,7,11,17,5,12,15,8,13,14,16,9,21,18,19,20,27,28,22,23,24,29,26,25,30/E:(1,2)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNN-N+NOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;d6;;;s10;s5s10;;s13;s13;s14;s15;s3d4;s8s9;d7s9s16;s8;d9;;s11;s12;s15s16;s13;s14;s17;d23s24s25s29;s1;s2;s3;s4;s6;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s21;s21;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.416,-.1363,0;5.4164,-1.1414,0;6.2831,.3617,0;7.1512,-1.1407,0;-.3455,-1.9384,0;.2999,-2.709,0;0,-1,0;5.6253,-4.1305,0;6.4918,-3.6284,0;4.8829,-3.4606,0;6.2845,-2.6485,0;3.3648,-2.59,0;0,2.0104,0;7.1508,-.1356,0;6.284,-1.6485,0;6.2827,1.3617,0;8.0189,-1.6378,0;2.2719,-.8284,0;1.2907,-2.5411,0;.9845,-.8245,0;5.2853,-2.5447,0;6.6548,-5.5456,0;8.1562,-3.0878,0;2.4973,-2.0925,0;1.6298,-1.5951,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9832,.1141,0;4.9828,-1.3904,0;-.7778,-1.6872,0;-.6676,-2.3208,0;-.1338,-2.9577,0;.4686,-3.1796,0;-.4922,-.9123,0;5.2536,-4.4649,0;6.6955,-4.085,0;4.5894,-3.8653,0;6.7818,-2.5964,0;3.6135,-2.1563,0;3.1161,-3.0237,0;6.7156,1.6119,0;5.8496,1.6115,0;6.4517,-6.0025,0;8.5278,-3.4224,0;

Duplicates DB17139_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17139_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17139_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17139_s0.sdf

Formula	C₁₇H₂₁N₄O₈P
MW	440.35
InChIKey	HOAHIHGOMCBTFW-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.44
logP	0.938
PSA	180.96
MR	102.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.94298
PM7_Total_Energy_ev	-5655.57524
PM7_Electronic_Energy_ev	-48252.6432
PM7_Dipole_Debye	4.86789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	369.85
PM7_COSMO_Volue_cubic_ang	470.1
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.708939376309053
OPENEYE_Name	4-amino-1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-[[(2~{S},4~{S})-2-oxo-4-(4-pyridyl)-1,3,2$l^{5}-dioxaphosphinan-2-yl]oxymethyl]tetrahydrofuran-2-yl]pyrimidin-1-ium-3-id-2-one
SMILES	c1cnccc1C2CCOP(=O)(O2)OCC3C(C(C(O3)[n+]4ccc([n-]c4=O)N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@]2(=O)OCC[C@H](O2)c2ccncc2)O[C@H]([C@H]1O)n1ccc([nH]c1=O)N
InChI	1/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H2,18,20,24)/f/h18H2
InChI_3D	1S/C17H22N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H3,18,20,24)/t11-,12+,14+,15-,16+,30-/m0/s1
AuxInfo	1/5/N:1,2,6,10,3,4,7,11,17,5,12,15,8,13,14,16,9,21,18,19,20,27,28,22,23,24,29,26,25,30/E:(1,2)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNN-N+NOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;d6;;;s10;s5s10;;s13;s13;s14;s15;s3d4;s8s9;d7s9s16;s8;d9;;s11;s12;s15s16;s13;s14;s17;d23s24s25s29;s1;s2;s3;s4;s6;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s21;s21;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.416,-.1363,0;5.4164,-1.1414,0;6.2831,.3617,0;7.1512,-1.1407,0;-.3455,-1.9384,0;.2999,-2.709,0;0,-1,0;5.6253,-4.1305,0;6.4918,-3.6284,0;4.8829,-3.4606,0;6.2845,-2.6485,0;3.3648,-2.59,0;0,2.0104,0;7.1508,-.1356,0;6.284,-1.6485,0;6.2827,1.3617,0;8.0189,-1.6378,0;2.2719,-.8284,0;1.2907,-2.5411,0;.9845,-.8245,0;5.2853,-2.5447,0;6.6548,-5.5456,0;8.1562,-3.0878,0;2.4973,-2.0925,0;1.6298,-1.5951,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9832,.1141,0;4.9828,-1.3904,0;-.7778,-1.6872,0;-.6676,-2.3208,0;-.1338,-2.9577,0;.4686,-3.1796,0;-.4922,-.9123,0;5.2536,-4.4649,0;6.6955,-4.085,0;4.5894,-3.8653,0;6.7818,-2.5964,0;3.6135,-2.1563,0;3.1161,-3.0237,0;6.7156,1.6119,0;5.8496,1.6115,0;6.4517,-6.0025,0;8.5278,-3.4224,0;
Duplicates	DB17139_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17139_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17139_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17139_s0.sdf