CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04602_p0 (4911)

Formula C₁₂H₁₉N₆O₆P

MW 374.29

InChIKey BFPIKGKMRKBBBF-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.25

logP -0.7125

PSA 178.89

MR 84.9323

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.49927

PM7_Total_Energy_ev -4796.85067

PM7_Electronic_Energy_ev -36096.7613

PM7_Dipole_Debye 2.8425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 343.5

PM7_COSMO_Volue_cubic_ang 394.05

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.429336039158458

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R})-3-amino-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

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

Canonical_SMILES O[C@@H]1[C@H](N)[C@H](O[C@H]1n1cnc2c1ncnc2N(C)C)COP(=O)(O)O

InChI 1/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,8,6,3,7,5,4,9,17,14,13,15,18,16,21,19,22,23,24,20,25/E:(1,2)(20,21,22)/F:10,11,12,1,2,8,6,3,7,5,4,9,17,14,13,15,18,16,21,22,23,19,24,20,25/E:(1,2)(20,21)/rA:44cCCCCCCCCCCCCNNNNNNOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;d1s4;s1d5;d2s3;s2s4s9;s6;s5s10s11;;s8s9;s7;;;s12;d19s22s23s24;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s17;s17;s21;s22;s23;/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;.866,1.5,0;-.866,1.5,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.679,-5.6469,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;-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;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.1899,-5.7507,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB04602_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04602_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04602_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04602_p0.sdf

Formula	C₁₂H₁₉N₆O₆P
MW	374.29
InChIKey	BFPIKGKMRKBBBF-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.25
logP	-0.7125
PSA	178.89
MR	84.9323
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.49927
PM7_Total_Energy_ev	-4796.85067
PM7_Electronic_Energy_ev	-36096.7613
PM7_Dipole_Debye	2.8425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	343.5
PM7_COSMO_Volue_cubic_ang	394.05
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.429336039158458
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R})-3-amino-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N(C)C)ncn2C3C(C(C(O3)COP(=O)(O)O)N)O
Canonical_SMILES	O[C@@H]1[C@H](N)[C@H](O[C@H]1n1cnc2c1ncnc2N(C)C)COP(=O)(O)O
InChI	1/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,8,6,3,7,5,4,9,17,14,13,15,18,16,21,19,22,23,24,20,25/E:(1,2)(20,21,22)/F:10,11,12,1,2,8,6,3,7,5,4,9,17,14,13,15,18,16,21,22,23,19,24,20,25/E:(1,2)(20,21)/rA:44cCCCCCCCCCCCCNNNNNNOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;d1s4;s1d5;d2s3;s2s4s9;s6;s5s10s11;;s8s9;s7;;;s12;d19s22s23s24;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s17;s17;s21;s22;s23;/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;.866,1.5,0;-.866,1.5,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.679,-5.6469,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;-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;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.1899,-5.7507,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB04602_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04602_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04602_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04602_p0.sdf