CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01903 (2140)

Formula C₉H₁₂BrN₂O₈P

MW 387.08

InChIKey LHLHVDBXXZVYJT-KRKNQDLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -0.9432

PSA 160.89

MR 71.7176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.38867

PM7_Total_Energy_ev -4403.55782

PM7_Electronic_Energy_ev -28617.73944

PM7_Dipole_Debye 7.29392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 297.27

PM7_COSMO_Volue_cubic_ang 341.55

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 3.017210134430409

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)O)Br

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(Br)c(=O)[nH]c1=O

InChI 1/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/f/h11,16-17H

InChI_3D 1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:5,1,9,2,6,7,8,3,4,21,10,11,16,12,13,14,17,18,19,15,20/E:(16,17,18)/F:5,1,9,2,6,7,8,3,4,21,10,11,16,12,13,17,18,14,19,15,20/E:(16,17)/rA:33cCCCCCCCCCNNOOOOOOOOPBrHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s3s4;s1s4s8;d3;d4;;s7s8;s6;;;s9;d14s17s18s19;s2;s1;s5;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.8653,-.5012,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates DB01903

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01903.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01903.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01903.sdf

Formula	C₉H₁₂BrN₂O₈P
MW	387.08
InChIKey	LHLHVDBXXZVYJT-KRKNQDLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-0.9432
PSA	160.89
MR	71.7176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.38867
PM7_Total_Energy_ev	-4403.55782
PM7_Electronic_Energy_ev	-28617.73944
PM7_Dipole_Debye	7.29392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	297.27
PM7_COSMO_Volue_cubic_ang	341.55
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	3.017210134430409
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)O)Br
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(Br)c(=O)[nH]c1=O
InChI	1/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/f/h11,16-17H
InChI_3D	1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:5,1,9,2,6,7,8,3,4,21,10,11,16,12,13,14,17,18,19,15,20/E:(16,17,18)/F:5,1,9,2,6,7,8,3,4,21,10,11,16,12,13,17,18,14,19,15,20/E:(16,17)/rA:33cCCCCCCCCCNNOOOOOOOOPBrHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s3s4;s1s4s8;d3;d4;;s7s8;s6;;;s9;d14s17s18s19;s2;s1;s5;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.8653,-.5012,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	DB01903
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01903.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01903.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01903.sdf