CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11547 (9280)

Formula C₁₂H₁₃BrN₄O₂S

MW 357.22

InChIKey KWXCNODTHBHSIQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.9739

PSA 106.35

MR 81.1821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.50797

PM7_Total_Energy_ev -3383.78876

PM7_Electronic_Energy_ev -23539.32536

PM7_Dipole_Debye 8.19792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 296.31

PM7_COSMO_Volue_cubic_ang 344.23

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.868275099794363

OPENEYE_Name 4-amino-~{N}-(5-bromo-4,6-dimethyl-pyrimidin-2-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2nc(c(c(n2)C)Br)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)c(c(n1)C)Br

InChI 1/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)/f/h17H

InChI_3D 1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)

AuxInfo 1/1/N:11,12,1,2,3,4,8,9,5,6,7,10,20,15,13,14,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(15,16)(18,19)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;s9;s8d10;d9s10;s5;s10;;;s6s16d17d18;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;2.6139,5.513,0;2.608,3.5026,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;-.8653,-.5012,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;

Duplicates DB11547

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11547.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11547.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11547.sdf

Formula	C₁₂H₁₃BrN₄O₂S
MW	357.22
InChIKey	KWXCNODTHBHSIQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.9739
PSA	106.35
MR	81.1821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.50797
PM7_Total_Energy_ev	-3383.78876
PM7_Electronic_Energy_ev	-23539.32536
PM7_Dipole_Debye	8.19792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	296.31
PM7_COSMO_Volue_cubic_ang	344.23
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.868275099794363
OPENEYE_Name	4-amino-~{N}-(5-bromo-4,6-dimethyl-pyrimidin-2-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2nc(c(c(n2)C)Br)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)c(c(n1)C)Br
InChI	1/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)/f/h17H
InChI_3D	1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,8,9,5,6,7,10,20,15,13,14,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(15,16)(18,19)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;s9;s8d10;d9s10;s5;s10;;;s6s16d17d18;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;2.6139,5.513,0;2.608,3.5026,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;-.8653,-.5012,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;
Duplicates	DB11547
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11547.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11547.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11547.sdf