CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04395 (4710)

Formula C₁₀H₁₇N₆O₁₂P₃

MW 506.2

InChIKey PVKSNHVPLWYQGJ-VMNHBQFONA-N

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 18

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.77

logP -1.0839

PSA 311.36

MR 97.1214

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -578.58399

PM7_Total_Energy_ev -6651.05242

PM7_Electronic_Energy_ev -53137.20575

PM7_Dipole_Debye 4.93118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 386.34

PM7_COSMO_Volue_cubic_ang 486.39

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.89137520818463

OPENEYE_Name [[[[(2~{S},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O

Canonical_SMILES O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/f/h15,19-20,22,24H,11H2

InChI_3D 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,16,14,21,22,17,23,24,18,25,19,26,27,20,28,29,30,31/E:(19,20,21)(22,23)(24,25)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,16,14,21,22,23,24,17,25,18,26,19,27,20,28,29,30,31/E:(19,20)/rA:48cCCCCCCCCCCNNNNNNOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;;;s8s9;s6;s7;;;;;s10;;s16d17s23s24;s16d18s25s28;d19s26s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s21;s22;s23;s24;s25;s26;/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;-2.9588,-6.6233,0;-4.1451,-5.8535,0;-1.6989,-5.9807,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.189,-5.4369,0;-3.3754,-4.6672,0;-2.3162,-7.8831,0;-.4138,-8.5003,0;.2034,-6.598,0;-1.0564,-7.2405,0;-3.1671,-5.6452,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-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;-3.3302,-6.958,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-2.0347,-4.9613,0;-3.851,-4.5129,0;-1.9815,-8.2545,0;-.0791,-8.8718,0;

Duplicates DB04395

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04395.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04395.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04395.sdf

Formula	C₁₀H₁₇N₆O₁₂P₃
MW	506.2
InChIKey	PVKSNHVPLWYQGJ-VMNHBQFONA-N
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	18
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.77
logP	-1.0839
PSA	311.36
MR	97.1214
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-578.58399
PM7_Total_Energy_ev	-6651.05242
PM7_Electronic_Energy_ev	-53137.20575
PM7_Dipole_Debye	4.93118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	386.34
PM7_COSMO_Volue_cubic_ang	486.39
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.89137520818463
OPENEYE_Name	[[[[(2~{S},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/f/h15,19-20,22,24H,11H2
InChI_3D	1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,16,14,21,22,17,23,24,18,25,19,26,27,20,28,29,30,31/E:(19,20,21)(22,23)(24,25)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,16,14,21,22,23,24,17,25,18,26,19,27,20,28,29,30,31/E:(19,20)/rA:48cCCCCCCCCCCNNNNNNOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;;;s8s9;s6;s7;;;;;s10;;s16d17s23s24;s16d18s25s28;d19s26s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s21;s22;s23;s24;s25;s26;/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;-2.9588,-6.6233,0;-4.1451,-5.8535,0;-1.6989,-5.9807,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.189,-5.4369,0;-3.3754,-4.6672,0;-2.3162,-7.8831,0;-.4138,-8.5003,0;.2034,-6.598,0;-1.0564,-7.2405,0;-3.1671,-5.6452,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-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;-3.3302,-6.958,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-2.0347,-4.9613,0;-3.851,-4.5129,0;-1.9815,-8.2545,0;-.0791,-8.8718,0;
Duplicates	DB04395
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04395.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04395.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04395.sdf