CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02930_s0_t1 (3209)

Formula C₁₀H₁₅N₅O₁₂P₃S

MW 522.24

InChIKey CRVJTIORXPLRDB-BSOIZMDBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 17

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -4.36

logP -0.0666

PSA 326.48

MR 103.272

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -652.34518

PM7_Total_Energy_ev -6617.4555

PM7_Electronic_Energy_ev -55742.97068

PM7_Dipole_Debye 13.43177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.216

PM7_LUMO_Energy_ev 1.064

PM7_COSMO_Area_square_ang 356.98

PM7_COSMO_Volue_cubic_ang 472.24

PM7_Electron_Affinity_ev -1.064

PM7_Ionization_Energy_ev 5.216

PM7_Energy_Gap_ev 6.28

PM7_Global_Hardness_ev 3.14

PM7_Global_Softness_ev 0.3184713375796178

PM7_Chemical_Potential_ev -2.076

PM7_Electronigativity_ev 2.076

PM7_Back_Donation_Energy_ev -0.785

PM7_Electrophilicity_ev 0.6862700636942675

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] dihydroxyphosphinothioyl phosphate

SMILES c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)(O)O)O)O)N

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=S)(O)O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N

InChI 1/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H6,11,12,13,18,19,20,21,22,23,31)/p-1/fC10H15N5O12P3S/h14,22-23H,11H2/q-1

InChI_3D 1S/C10H17N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,14,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,19,20,16,21,17,22,23,24,25,18,26,27,28,29,30,31/E:(18,19)(20,21)(22,23)/F:m/E:m/rA:46cCCCCCCCCCCNNNN+NOOOOOO-O-OOOOOPPPSHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;s8s9;s6;s7;;;;;s10;;;d16s21s25s26;d17s22s26s27;s23s24s27;d30;s1;s2;s6;s7;s8;s9;s10;s10;s13;s15;s15;s19;s20;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4937,.3355,0;6.8357,1.8184,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9765,-1.0065,0;8.3186,.4764,0;9.6606,1.9593,0;9.5902,3.3717,0;5.5641,-1.0769,0;6.9061,.406,0;8.2481,1.8888,0;6.2351,-.3355,0;7.5771,1.1474,0;8.9192,2.6303,0;8.1777,3.3013,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;9.5554,1.4705,0;10.079,3.2665,0;

Duplicates DB02930_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t1.sdf

Formula	C₁₀H₁₅N₅O₁₂P₃S
MW	522.24
InChIKey	CRVJTIORXPLRDB-BSOIZMDBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	17
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-4.36
logP	-0.0666
PSA	326.48
MR	103.272
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-652.34518
PM7_Total_Energy_ev	-6617.4555
PM7_Electronic_Energy_ev	-55742.97068
PM7_Dipole_Debye	13.43177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.216
PM7_LUMO_Energy_ev	1.064
PM7_COSMO_Area_square_ang	356.98
PM7_COSMO_Volue_cubic_ang	472.24
PM7_Electron_Affinity_ev	-1.064
PM7_Ionization_Energy_ev	5.216
PM7_Energy_Gap_ev	6.28
PM7_Global_Hardness_ev	3.14
PM7_Global_Softness_ev	0.3184713375796178
PM7_Chemical_Potential_ev	-2.076
PM7_Electronigativity_ev	2.076
PM7_Back_Donation_Energy_ev	-0.785
PM7_Electrophilicity_ev	0.6862700636942675
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] dihydroxyphosphinothioyl phosphate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)(O)O)O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=S)(O)O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N
InChI	1/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H6,11,12,13,18,19,20,21,22,23,31)/p-1/fC10H15N5O12P3S/h14,22-23H,11H2/q-1
InChI_3D	1S/C10H17N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,14,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,19,20,16,21,17,22,23,24,25,18,26,27,28,29,30,31/E:(18,19)(20,21)(22,23)/F:m/E:m/rA:46cCCCCCCCCCCNNNN+NOOOOOO-O-OOOOOPPPSHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;s8s9;s6;s7;;;;;s10;;;d16s21s25s26;d17s22s26s27;s23s24s27;d30;s1;s2;s6;s7;s8;s9;s10;s10;s13;s15;s15;s19;s20;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4937,.3355,0;6.8357,1.8184,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9765,-1.0065,0;8.3186,.4764,0;9.6606,1.9593,0;9.5902,3.3717,0;5.5641,-1.0769,0;6.9061,.406,0;8.2481,1.8888,0;6.2351,-.3355,0;7.5771,1.1474,0;8.9192,2.6303,0;8.1777,3.3013,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;9.5554,1.4705,0;10.079,3.2665,0;
Duplicates	DB02930_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t1.sdf