CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03708_s0_t0 (3994)

Formula C₁₀H₁₄N₅O₁₀PS

MW 427.28

InChIKey QDEFWEGGINGVTB-OSXWESLZNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 1

XLogP3 0

XLogP -3.25

logP -0.1597

PSA 250.53

MR 85.0058

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.08703

PM7_Total_Energy_ev -5654.13499

PM7_Electronic_Energy_ev -42204.33509

PM7_Dipole_Debye 5.60192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 348.23

PM7_COSMO_Volue_cubic_ang 402.1

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.4983554338514256

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-3-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate

SMILES c1[n-]c-2[n+](cnc2c(n1)N)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]cnc2N

InChI 1/C10H13N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H3-,11,12,13,18,19,20,21,22)/q-1/p+1/fC10H14N5O10PS/h18,20H,11H2/q

InChI_3D 1S/C10H15N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1,11H2,(H,12,13)(H,18,19)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/6/N:10,1,2,8,3,6,7,4,5,9,15,12,11,13,14,20,21,16,22,17,18,23,24,19,25,26,27/E:(18,19)(20,21,22)/F:10,1,2,8,3,6,7,4,5,9,15,12,11,13,14,20,21,22,16,23,17,18,24,19,25,26,27/E:(21,22)/CRV:13-1,27.6/rA:41cCCCCCCCCCCN-NNN+NOOOOOOOOOOPSHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s5;d1s4;d2s3;s2d5s9;s4;;;;s8s9;s6;s7;;;s10;;d16s22s24s25;d17d18s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s20;s21;s22;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.846,-7.8578,0;-2.3162,-7.8831,0;-1.6989,-5.9807,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;-2.9588,-6.6233,0;.2034,-6.598,0;-1.0564,-7.2405,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-1.3007,-1.7643,0;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;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.0791,-8.8718,0;-3.3302,-6.958,0;

Duplicates DB03708_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t0.sdf

Formula	C₁₀H₁₄N₅O₁₀PS
MW	427.28
InChIKey	QDEFWEGGINGVTB-OSXWESLZNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	1
XLogP3	0
XLogP	-3.25
logP	-0.1597
PSA	250.53
MR	85.0058
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.08703
PM7_Total_Energy_ev	-5654.13499
PM7_Electronic_Energy_ev	-42204.33509
PM7_Dipole_Debye	5.60192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	348.23
PM7_COSMO_Volue_cubic_ang	402.1
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.4983554338514256
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-3-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate
SMILES	c1[n-]c-2[n+](cnc2c(n1)N)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]cnc2N
InChI	1/C10H13N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H3-,11,12,13,18,19,20,21,22)/q-1/p+1/fC10H14N5O10PS/h18,20H,11H2/q
InChI_3D	1S/C10H15N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1,11H2,(H,12,13)(H,18,19)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/6/N:10,1,2,8,3,6,7,4,5,9,15,12,11,13,14,20,21,16,22,17,18,23,24,19,25,26,27/E:(18,19)(20,21,22)/F:10,1,2,8,3,6,7,4,5,9,15,12,11,13,14,20,21,22,16,23,17,18,24,19,25,26,27/E:(21,22)/CRV:13-1,27.6/rA:41cCCCCCCCCCCN-NNN+NOOOOOOOOOOPSHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s5;d1s4;d2s3;s2d5s9;s4;;;;s8s9;s6;s7;;;s10;;d16s22s24s25;d17d18s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s20;s21;s22;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.846,-7.8578,0;-2.3162,-7.8831,0;-1.6989,-5.9807,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;-2.9588,-6.6233,0;.2034,-6.598,0;-1.0564,-7.2405,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-1.3007,-1.7643,0;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;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.0791,-8.8718,0;-3.3302,-6.958,0;
Duplicates	DB03708_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t0.sdf