CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04099_s0 (4396)

Formula C₂₁H₂₇N₆O₁₅P₂

MW 665.42

InChIKey SENPVEZBRZQVST-PKGAEMPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 21

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.81

logP -1.6212

PSA 334.99

MR 140.781

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.1175

PM7_Total_Energy_ev -8838.03453

PM7_Electronic_Energy_ev -93431.91728

PM7_Dipole_Debye 12.66678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.681

PM7_LUMO_Energy_ev -5.158

PM7_COSMO_Area_square_ang 464.04

PM7_COSMO_Volue_cubic_ang 677.6

PM7_Electron_Affinity_ev 5.158

PM7_Ionization_Energy_ev 11.681

PM7_Energy_Gap_ev 6.523

PM7_Global_Hardness_ev 3.2615

PM7_Global_Softness_ev 0.3066073892380806

PM7_Chemical_Potential_ev -8.4195

PM7_Electronigativity_ev 8.4195

PM7_Back_Donation_Energy_ev -0.815375

PM7_Electrophilicity_ev 10.867389276406561

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-7-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid

SMILES c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)[n+]4c[n-]c5c4ncnc5N)O)O)O)O)C(=O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)O)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)O

InChI 1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/fC21H27N6O15P2/h32,34,36H,22H2/q+1

InChI_3D 1S/C21H27N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H5-,22,23,24,25,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

AuxInfo 1/6/N:1,2,3,4,20,21,6,5,7,16,17,8,12,13,14,15,10,9,18,19,11,27,24,23,22,25,26,34,35,36,37,28,33,29,38,30,39,40,41,31,32,42,43,44/E:(32,33)(34,35)(36,37)/F:1,2,3,4,20,21,6,5,7,16,17,8,12,13,14,15,10,9,18,19,11,27,24,23,22,25,26,34,35,36,37,33,28,38,29,39,30,40,41,31,32,42,43,44/CRV:26+1,33-1/rA:71cCCCCCCCCCCCCCCCCCCCCCN-NNN+N+NOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d8;s8;s7;;;s12;s13;s12;s13;s14;s15;s16;s17;s5s8;d6s9;s6d10;d3s4s18;d5s9s19;s10;d11;;;s16s18;s17s19;s11;s12;s13;s14;s15;;;s20;s21;;d29s38s40s42;d30s39s41s42;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s27;s27;s33;s34;s35;s36;s37;s38;s39;/rC:-4.2962,-14.3617,0;-3.3174,-14.5668,0;-4.6068,-13.4057,0;-2.9566,-12.8696,0;2.4178,-1.0115,0;-.868,-1.5137,0;-2.6461,-13.8256,0;.868,-.5079,0;.868,-1.515,0;;-1.6682,-14.035,0;-4.0777,-10.0907,0;1.965,-4.3904,0;-4.7471,-10.8356,0;2.6343,-3.6455,0;-3.1649,-10.4989,0;1.0521,-3.9822,0;-4.2475,-11.7037,0;2.1348,-2.7774,0;-2.6248,-8.8343,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.9386,-12.6548,0;1.8258,-1.8263,0;0,1,0;-1.3606,-14.9865,0;-2.9588,-6.6233,0;.846,-7.8578,0;-3.265,-11.4942,0;1.1523,-2.9869,0;-.998,-13.2929,0;-5.4937,-9.0623,0;3.3809,-5.4188,0;-6.1635,-11.8634,0;4.0507,-2.6177,0;-1.6989,-5.9807,0;-.4138,-8.5003,0;-2.3162,-7.8831,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-4.6302,-14.7337,0;-3.1629,-15.0423,0;-5.0961,-13.3031,0;-2.621,-12.499,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-3.8274,-9.6579,0;1.7146,-4.8232,0;-5.0817,-10.4641,0;2.969,-4.017,0;-2.6756,-10.6016,0;.5628,-3.8795,0;-4.7045,-11.9067,0;2.5917,-2.5743,0;-3.1004,-8.68,0;-2.1492,-8.9886,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-.5091,-13.3975,0;-5.4415,-8.565,0;3.3287,-5.9161,0;-6.6201,-11.6598,0;4.5074,-2.8213,0;-2.0337,-5.6093,0;-.0791,-8.8718,0;

Duplicates DB04099_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04099_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04099_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04099_s0.sdf

Formula	C₂₁H₂₇N₆O₁₅P₂
MW	665.42
InChIKey	SENPVEZBRZQVST-PKGAEMPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	21
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.81
logP	-1.6212
PSA	334.99
MR	140.781
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.1175
PM7_Total_Energy_ev	-8838.03453
PM7_Electronic_Energy_ev	-93431.91728
PM7_Dipole_Debye	12.66678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.681
PM7_LUMO_Energy_ev	-5.158
PM7_COSMO_Area_square_ang	464.04
PM7_COSMO_Volue_cubic_ang	677.6
PM7_Electron_Affinity_ev	5.158
PM7_Ionization_Energy_ev	11.681
PM7_Energy_Gap_ev	6.523
PM7_Global_Hardness_ev	3.2615
PM7_Global_Softness_ev	0.3066073892380806
PM7_Chemical_Potential_ev	-8.4195
PM7_Electronigativity_ev	8.4195
PM7_Back_Donation_Energy_ev	-0.815375
PM7_Electrophilicity_ev	10.867389276406561
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-7-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid
SMILES	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)[n+]4c[n-]c5c4ncnc5N)O)O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)O)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)O
InChI	1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/fC21H27N6O15P2/h32,34,36H,22H2/q+1
InChI_3D	1S/C21H27N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H5-,22,23,24,25,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
AuxInfo	1/6/N:1,2,3,4,20,21,6,5,7,16,17,8,12,13,14,15,10,9,18,19,11,27,24,23,22,25,26,34,35,36,37,28,33,29,38,30,39,40,41,31,32,42,43,44/E:(32,33)(34,35)(36,37)/F:1,2,3,4,20,21,6,5,7,16,17,8,12,13,14,15,10,9,18,19,11,27,24,23,22,25,26,34,35,36,37,33,28,38,29,39,30,40,41,31,32,42,43,44/CRV:26+1,33-1/rA:71cCCCCCCCCCCCCCCCCCCCCCN-NNN+N+NOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d8;s8;s7;;;s12;s13;s12;s13;s14;s15;s16;s17;s5s8;d6s9;s6d10;d3s4s18;d5s9s19;s10;d11;;;s16s18;s17s19;s11;s12;s13;s14;s15;;;s20;s21;;d29s38s40s42;d30s39s41s42;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s27;s27;s33;s34;s35;s36;s37;s38;s39;/rC:-4.2962,-14.3617,0;-3.3174,-14.5668,0;-4.6068,-13.4057,0;-2.9566,-12.8696,0;2.4178,-1.0115,0;-.868,-1.5137,0;-2.6461,-13.8256,0;.868,-.5079,0;.868,-1.515,0;;-1.6682,-14.035,0;-4.0777,-10.0907,0;1.965,-4.3904,0;-4.7471,-10.8356,0;2.6343,-3.6455,0;-3.1649,-10.4989,0;1.0521,-3.9822,0;-4.2475,-11.7037,0;2.1348,-2.7774,0;-2.6248,-8.8343,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.9386,-12.6548,0;1.8258,-1.8263,0;0,1,0;-1.3606,-14.9865,0;-2.9588,-6.6233,0;.846,-7.8578,0;-3.265,-11.4942,0;1.1523,-2.9869,0;-.998,-13.2929,0;-5.4937,-9.0623,0;3.3809,-5.4188,0;-6.1635,-11.8634,0;4.0507,-2.6177,0;-1.6989,-5.9807,0;-.4138,-8.5003,0;-2.3162,-7.8831,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-4.6302,-14.7337,0;-3.1629,-15.0423,0;-5.0961,-13.3031,0;-2.621,-12.499,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-3.8274,-9.6579,0;1.7146,-4.8232,0;-5.0817,-10.4641,0;2.969,-4.017,0;-2.6756,-10.6016,0;.5628,-3.8795,0;-4.7045,-11.9067,0;2.5917,-2.5743,0;-3.1004,-8.68,0;-2.1492,-8.9886,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-.5091,-13.3975,0;-5.4415,-8.565,0;3.3287,-5.9161,0;-6.6201,-11.6598,0;4.5074,-2.8213,0;-2.0337,-5.6093,0;-.0791,-8.8718,0;
Duplicates	DB04099_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04099_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04099_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04099_s0.sdf