CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03312 (3593)

Formula C₁₁H₁₃BrN₂O₅

MW 333.14

InChIKey ODZBBRURCPAEIQ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.4571

PSA 104.55

MR 71.0683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.43834

PM7_Total_Energy_ev -3597.75118

PM7_Electronic_Energy_ev -23373.7687

PM7_Dipole_Debye 6.99258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 285.68

PM7_COSMO_Volue_cubic_ang 319.56

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 3.0599570779531327

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

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)C=CBr

Canonical_SMILES Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O

InChI 1/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/f/h13H

InChI_3D 1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

AuxInfo 1/1/N:5,6,7,1,11,2,8,9,10,3,4,19,12,13,18,17,14,15,16/F:m/rA:32cCCCCCCCCCCCNNOOOOOBrHHHHHHHHHHHHH/rB:d1;s2;;s2;w5;;s7;s8;s7;s9;s3s4;s1s4s10;d3;d4;s9s10;s8;s11;s6;s1;s5;s6;s7;s7;s8;s9;s10;s11;s11;s12;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.864,-1.5012,0;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;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;.0028,-2,0;-.4337,1.2538,0;-1.2987,-.2518,0;-1.2966,-1.7518,0;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;-2.9205,1.4554,0;

Duplicates DB03312

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03312.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03312.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03312.sdf

Formula	C₁₁H₁₃BrN₂O₅
MW	333.14
InChIKey	ODZBBRURCPAEIQ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.4571
PSA	104.55
MR	71.0683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.43834
PM7_Total_Energy_ev	-3597.75118
PM7_Electronic_Energy_ev	-23373.7687
PM7_Dipole_Debye	6.99258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	285.68
PM7_COSMO_Volue_cubic_ang	319.56
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	3.0599570779531327
OPENEYE_Name	5-[(~{E})-2-bromovinyl]-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)C=CBr
Canonical_SMILES	Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O
InChI	1/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/f/h13H
InChI_3D	1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
AuxInfo	1/1/N:5,6,7,1,11,2,8,9,10,3,4,19,12,13,18,17,14,15,16/F:m/rA:32cCCCCCCCCCCCNNOOOOOBrHHHHHHHHHHHHH/rB:d1;s2;;s2;w5;;s7;s8;s7;s9;s3s4;s1s4s10;d3;d4;s9s10;s8;s11;s6;s1;s5;s6;s7;s7;s8;s9;s10;s11;s11;s12;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.864,-1.5012,0;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;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;.0028,-2,0;-.4337,1.2538,0;-1.2987,-.2518,0;-1.2966,-1.7518,0;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;-2.9205,1.4554,0;
Duplicates	DB03312
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03312.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03312.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03312.sdf