CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11998 (9726)

Formula C₁₁H₁₃BrN₂O₆

MW 349.14

InChIKey GCQYYIHYQMVWLT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -1.4863

PSA 124.78

MR 72.2301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.97932

PM7_Total_Energy_ev -3892.87846

PM7_Electronic_Energy_ev -25991.20275

PM7_Dipole_Debye 5.55037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 290.78

PM7_COSMO_Volue_cubic_ang 329.97

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 3.1659650724290676

OPENEYE_Name 5-[(~{E})-2-bromovinyl]-1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)C=CBr

Canonical_SMILES Br/C=C/c1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO

InChI 1/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/f/h13H

InChI_3D 1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1

AuxInfo 1/1/N:5,6,1,11,2,9,7,8,3,10,4,20,12,13,19,17,18,14,15,16/F:m/rA:33cCCCCCCCCCCCNNOOOOOOBrHHHHHHHHHHHHH/rB:d1;s2;;s2;w5;;s7;s7;s8;s9;s3s4;s1s4s10;d3;d4;s9s10;s7;s8;s11;s6;s1;s5;s6;s7;s8;s9;s10;s11;s11;s12;s17;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.864,-1.5012,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;.0028,-2,0;-.4337,1.2538,0;-1.2987,-.2518,0;-1.2966,-1.7518,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates DB11998

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11998.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11998.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11998.sdf

Formula	C₁₁H₁₃BrN₂O₆
MW	349.14
InChIKey	GCQYYIHYQMVWLT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-1.4863
PSA	124.78
MR	72.2301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.97932
PM7_Total_Energy_ev	-3892.87846
PM7_Electronic_Energy_ev	-25991.20275
PM7_Dipole_Debye	5.55037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	290.78
PM7_COSMO_Volue_cubic_ang	329.97
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	3.1659650724290676
OPENEYE_Name	5-[(~{E})-2-bromovinyl]-1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)C=CBr
Canonical_SMILES	Br/C=C/c1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/f/h13H
InChI_3D	1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1
AuxInfo	1/1/N:5,6,1,11,2,9,7,8,3,10,4,20,12,13,19,17,18,14,15,16/F:m/rA:33cCCCCCCCCCCCNNOOOOOOBrHHHHHHHHHHHHH/rB:d1;s2;;s2;w5;;s7;s7;s8;s9;s3s4;s1s4s10;d3;d4;s9s10;s7;s8;s11;s6;s1;s5;s6;s7;s8;s9;s10;s11;s11;s12;s17;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.864,-1.5012,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;.0028,-2,0;-.4337,1.2538,0;-1.2987,-.2518,0;-1.2966,-1.7518,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	DB11998
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11998.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11998.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11998.sdf