CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07205 (6599)

Formula C₁₅H₂₄N₅O₇P

MW 417.36

InChIKey GZJXCRHEMLAMRA-JQCZHRDUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.66

logP 0.0858

PSA 181.89

MR 97.7134

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.94699

PM7_Total_Energy_ev -5342.58888

PM7_Electronic_Energy_ev -42248.30959

PM7_Dipole_Debye 3.35445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 399.79

PM7_COSMO_Volue_cubic_ang 459.1

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.5292774199484724

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

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

Canonical_SMILES CC(CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C

InChI 1/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/f/h16,23-24H

InChI_3D 1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

AuxInfo 1/1/N:10,11,13,14,12,1,2,15,8,3,6,7,5,4,9,20,17,16,18,19,23,24,21,25,26,27,22,28/E:(1,2)(23,24,25)/F:10,11,13,14,12,1,2,15,8,3,6,7,5,4,9,20,17,16,18,19,23,24,25,26,21,27,22,28/E:(1,2)(23,24)/rA:52cCCCCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;;s13;s10s11s13;d1s4;s1d5;d2s3;s2s4s9;s5s14;;s8s9;s6;s7;;;s12;d21s25s26s27;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s23;s24;s25;s26;/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;3.0981,1.634,0;3.4641,3,0;4.8931,-1.8184,0;1.7321,2,0;.866,1.5,0;2.5981,2.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.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;2.6651,1.384,0;3.5311,1.884,0;3.3481,1.201,0;3.7141,2.567,0;3.2141,3.433,0;3.8971,3.25,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9821,1.567,0;1.4821,2.433,0;1.116,1.067,0;.616,1.933,0;2.3481,2.933,0;-.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB07205

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07205.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07205.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07205.sdf

Formula	C₁₅H₂₄N₅O₇P
MW	417.36
InChIKey	GZJXCRHEMLAMRA-JQCZHRDUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.66
logP	0.0858
PSA	181.89
MR	97.7134
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.94699
PM7_Total_Energy_ev	-5342.58888
PM7_Electronic_Energy_ev	-42248.30959
PM7_Dipole_Debye	3.35445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	399.79
PM7_COSMO_Volue_cubic_ang	459.1
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.5292774199484724
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[6-(isopentylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)NCCC(C)C)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	CC(CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C
InChI	1/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/f/h16,23-24H
InChI_3D	1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
AuxInfo	1/1/N:10,11,13,14,12,1,2,15,8,3,6,7,5,4,9,20,17,16,18,19,23,24,21,25,26,27,22,28/E:(1,2)(23,24,25)/F:10,11,13,14,12,1,2,15,8,3,6,7,5,4,9,20,17,16,18,19,23,24,25,26,21,27,22,28/E:(1,2)(23,24)/rA:52cCCCCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;;s13;s10s11s13;d1s4;s1d5;d2s3;s2s4s9;s5s14;;s8s9;s6;s7;;;s12;d21s25s26s27;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s23;s24;s25;s26;/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;3.0981,1.634,0;3.4641,3,0;4.8931,-1.8184,0;1.7321,2,0;.866,1.5,0;2.5981,2.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.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;2.6651,1.384,0;3.5311,1.884,0;3.3481,1.201,0;3.7141,2.567,0;3.2141,3.433,0;3.8971,3.25,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9821,1.567,0;1.4821,2.433,0;1.116,1.067,0;.616,1.933,0;2.3481,2.933,0;-.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB07205
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07205.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07205.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07205.sdf