CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03804 (4095)

Formula C₁₃H₁₃BrN₂O₅S

MW 389.22

InChIKey IGUZFFOBAZCVRK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

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 0.93

logP 0.6683

PSA 132.79

MR 84.1203

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.64772

PM7_Total_Energy_ev -4020.2148

PM7_Electronic_Energy_ev -27890.25106

PM7_Dipole_Debye 7.35137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 322.36

PM7_COSMO_Volue_cubic_ang 369.39

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 3.091849804901841

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

SMILES c1cc(sc1c2cn(c(=O)[nH]c2=O)C3CC(C(O3)CO)O)Br

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c2ccc(s2)Br)c(=O)[nH]c1=O

InChI 1/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/f/h15H

InChI_3D 1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1

AuxInfo 1/1/N:1,2,9,5,13,6,10,11,3,4,12,7,8,22,14,15,20,19,16,17,18,21/F:m/rA:35cCCCCCCCCCCCCCNNOOOOOSBrHHHHHHHHHHHHH/rB:s1;d1;d2;;s3d5;s6;;;s9;s10;s9;s11;s7s8;s5s8s12;d7;d8;s11s12;s10;s13;s3s4;s4;s1;s2;s5;s9;s9;s10;s11;s12;s13;s13;s14;s19;s20;/rC:-1.7781,-.093,0;-2.4476,-.8379,0;-.8653,-.5012,0;-1.948,-1.706,0;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;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.9655,-1.4966,0;-2.3552,-2.6194,0;-1.8819,.3961,0;-2.9448,-.7855,0;-.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;-2.9205,1.4554,0;

Duplicates DB03804

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03804.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03804.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03804.sdf

Formula	C₁₃H₁₃BrN₂O₅S
MW	389.22
InChIKey	IGUZFFOBAZCVRK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
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	0.93
logP	0.6683
PSA	132.79
MR	84.1203
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.64772
PM7_Total_Energy_ev	-4020.2148
PM7_Electronic_Energy_ev	-27890.25106
PM7_Dipole_Debye	7.35137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	322.36
PM7_COSMO_Volue_cubic_ang	369.39
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	3.091849804901841
OPENEYE_Name	5-(5-bromo-2-thienyl)-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1cc(sc1c2cn(c(=O)[nH]c2=O)C3CC(C(O3)CO)O)Br
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c2ccc(s2)Br)c(=O)[nH]c1=O
InChI	1/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/f/h15H
InChI_3D	1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
AuxInfo	1/1/N:1,2,9,5,13,6,10,11,3,4,12,7,8,22,14,15,20,19,16,17,18,21/F:m/rA:35cCCCCCCCCCCCCCNNOOOOOSBrHHHHHHHHHHHHH/rB:s1;d1;d2;;s3d5;s6;;;s9;s10;s9;s11;s7s8;s5s8s12;d7;d8;s11s12;s10;s13;s3s4;s4;s1;s2;s5;s9;s9;s10;s11;s12;s13;s13;s14;s19;s20;/rC:-1.7781,-.093,0;-2.4476,-.8379,0;-.8653,-.5012,0;-1.948,-1.706,0;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;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.9655,-1.4966,0;-2.3552,-2.6194,0;-1.8819,.3961,0;-2.9448,-.7855,0;-.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;-2.9205,1.4554,0;
Duplicates	DB03804
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03804.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03804.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03804.sdf