CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03349 (3635)

Formula C₁₀H₁₃BrN₅O₇P

MW 426.12

InChIKey DNPIJKNXFSPNNY-URWPIXIINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.55

logP -0.5193

PSA 195.88

MR 81.2841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.49104

PM7_Total_Energy_ev -4801.39761

PM7_Electronic_Energy_ev -34460.27948

PM7_Dipole_Debye 1.63116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 326.68

PM7_COSMO_Volue_cubic_ang 378.64

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.732454349876223

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)COP(=O)(O)O)O)O)Br

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(Br)nc2c1ncnc2N)COP(=O)(O)O

InChI 1/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/f/h19-20H,12H2

InChI_3D 1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,4,3,9,5,24,15,12,11,13,14,18,19,16,20,21,22,17,23/E:(19,20,21)/F:10,1,8,2,6,7,4,3,9,5,24,15,12,11,13,14,18,19,20,21,16,22,17,23/E:(19,20)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPBrHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s3;s1d4;s2d5;s3s5s9;s4;;s8s9;s6;s7;;;s10;d16s20s21s22;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;s21;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;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;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;3.4178,-1.0114,0;-1.3007,-1.7643,0;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB03349

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03349.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03349.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03349.sdf

Formula	C₁₀H₁₃BrN₅O₇P
MW	426.12
InChIKey	DNPIJKNXFSPNNY-URWPIXIINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.55
logP	-0.5193
PSA	195.88
MR	81.2841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.49104
PM7_Total_Energy_ev	-4801.39761
PM7_Electronic_Energy_ev	-34460.27948
PM7_Dipole_Debye	1.63116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	326.68
PM7_COSMO_Volue_cubic_ang	378.64
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.732454349876223
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)COP(=O)(O)O)O)O)Br
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(Br)nc2c1ncnc2N)COP(=O)(O)O
InChI	1/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/f/h19-20H,12H2
InChI_3D	1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,4,3,9,5,24,15,12,11,13,14,18,19,16,20,21,22,17,23/E:(19,20,21)/F:10,1,8,2,6,7,4,3,9,5,24,15,12,11,13,14,18,19,20,21,16,22,17,23/E:(19,20)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPBrHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s3;s1d4;s2d5;s3s5s9;s4;;s8s9;s6;s7;;;s10;d16s20s21s22;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;s21;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;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;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;3.4178,-1.0114,0;-1.3007,-1.7643,0;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB03349
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03349.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03349.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03349.sdf