CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02930_s0_t0 (3208)

Formula C₁₀H₁₆N₅O₁₂P₃S

MW 523.24

InChIKey XKZDLOWRXMGYAO-QKJDMGQVNA-O

Entry_Date 2023-09-01

Net_Charge 0

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 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.16

logP -0.0666

PSA 326.48

MR 103.272

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -588.8038

PM7_Total_Energy_ev -6628.42757

PM7_Electronic_Energy_ev -56080.14582

PM7_Dipole_Debye 3.83824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -2.052

PM7_COSMO_Area_square_ang 355.33

PM7_COSMO_Volue_cubic_ang 491.77

PM7_Electron_Affinity_ev 2.052

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 4.347688571428572

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate

SMILES c1[n-]c(c-2nc[n+](c2n1)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)n1cnc2c1nc[nH]c2N

InChI 1/C10H15N5O12P3S/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,(H5-,11,12,13,18,19,20,21,22,23,31)/q-1/p+1/fC10H16N5O12P3S/h18,20,22-23H,11H2/q

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/h2-4,6-7,10,16-17H,1,11H2,(H,12,13)(H,18,19)(H,20,21)(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:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,19,20,21,16,22,17,23,24,25,18,26,27,28,29,30,31/E:(22,23)/CRV:12-1/rA:47cCCCCCCCCCCN-NNN+NOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;s8s9;s6;s7;;;;;s10;;;d16s21s25s26;d17s22s26s27;s23s24s27;d30;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;s22;s23;s24;/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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.846,-7.8578,0;-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;-3.576,-8.5257,0;-2.9334,-9.7855,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.3162,-7.8831,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-2.6248,-8.8343,0;-1.6736,-9.1429,0;-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;-3.0629,-6.1343,0;-3.6802,-8.0366,0;-3.4225,-9.8896,0;

Duplicates DB02930_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t0.sdf

Formula	C₁₀H₁₆N₅O₁₂P₃S
MW	523.24
InChIKey	XKZDLOWRXMGYAO-QKJDMGQVNA-O
Entry_Date	2023-09-01
Net_Charge	0
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	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.16
logP	-0.0666
PSA	326.48
MR	103.272
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-588.8038
PM7_Total_Energy_ev	-6628.42757
PM7_Electronic_Energy_ev	-56080.14582
PM7_Dipole_Debye	3.83824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-2.052
PM7_COSMO_Area_square_ang	355.33
PM7_COSMO_Volue_cubic_ang	491.77
PM7_Electron_Affinity_ev	2.052
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	4.347688571428572
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate
SMILES	c1[n-]c(c-2nc[n+](c2n1)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)n1cnc2c1nc[nH]c2N
InChI	1/C10H15N5O12P3S/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,(H5-,11,12,13,18,19,20,21,22,23,31)/q-1/p+1/fC10H16N5O12P3S/h18,20,22-23H,11H2/q
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/h2-4,6-7,10,16-17H,1,11H2,(H,12,13)(H,18,19)(H,20,21)(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:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,19,20,21,16,22,17,23,24,25,18,26,27,28,29,30,31/E:(22,23)/CRV:12-1/rA:47cCCCCCCCCCCN-NNN+NOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;s8s9;s6;s7;;;;;s10;;;d16s21s25s26;d17s22s26s27;s23s24s27;d30;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;s22;s23;s24;/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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.846,-7.8578,0;-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;-3.576,-8.5257,0;-2.9334,-9.7855,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.3162,-7.8831,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-2.6248,-8.8343,0;-1.6736,-9.1429,0;-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;-3.0629,-6.1343,0;-3.6802,-8.0366,0;-3.4225,-9.8896,0;
Duplicates	DB02930_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02930_s0_t0.sdf