CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11717_p0_t0 (9419)

Formula C₁₁H₁₃BrFN₇O₄S

MW 438.23

InChIKey FBKMWOJEPMPVTQ-IIHMCZSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.4

logP 2.7421

PSA 176.14

MR 88.749

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.68529

PM7_Total_Energy_ev -4870.6115

PM7_Electronic_Energy_ev -36013.52309

PM7_Dipole_Debye 5.67676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 327.81

PM7_COSMO_Volue_cubic_ang 406.99

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.425853564307079

OPENEYE_Name ~{N}-(3-bromo-4-fluoro-phenyl)-~{N}'-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboxamidine

SMILES c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F

Canonical_SMILES O/N=C(/c1nonc1NCCNS(=O)(=O)N)Nc1ccc(c(c1)Br)F

InChI 1/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)/f/h15,17H,14H2

InChI_3D 1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)

AuxInfo 1/1/N:1,2,10,11,3,4,6,5,7,8,9,25,23,15,17,18,16,14,12,13,22,19,20,21,24/E:(22,23)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCNNNNNNNOOOOFSBrHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;;s10;d7;d8;w9;;s4s9;s8s10;s11;;;s12s13;s14;s5;s15s18d19d20;s6;s1;s2;s3;s10;s10;s11;s11;s15;s15;s16;s17;s18;s22;/rC:-1.7667,-2.4262,0;-2.3591,-3.2319,0;-.3658,-3.45,0;-.7722,-2.5306,0;-1.9528,-4.1513,0;-.9541,-4.265,0;;1.0015,0,0;-.5888,-.8082,0;2.583,-.7064,0;3.5776,-.6031,0;-.3065,.9518,0;1.3133,.9518,0;-1.5832,-.7024,0;5.7459,-2.1192,0;-.1833,-1.7223,0;1.5883,-.8097,0;4.5723,-.4997,0;5.9688,-.7227,0;4.3493,-1.8963,0;.5008,1.5426,0;-1.9888,.2117,0;-2.5452,-4.9569,0;5.1591,-1.3095,0;-.5499,-5.1797,0;-1.9688,-1.9688,0;-2.8561,-3.1775,0;.1314,-3.5022,0;2.6346,-1.2037,0;2.5313,-.2091,0;3.6293,-1.1004,0;3.5259,-.1057,0;5.5419,-2.5757,0;6.2432,-2.0675,0;.3139,-1.7752,0;1.3844,-1.2663,0;4.7762,-.0432,0;-2.486,.2646,0;

Duplicates DB11717_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p0_t0.sdf

Formula	C₁₁H₁₃BrFN₇O₄S
MW	438.23
InChIKey	FBKMWOJEPMPVTQ-IIHMCZSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.4
logP	2.7421
PSA	176.14
MR	88.749
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.68529
PM7_Total_Energy_ev	-4870.6115
PM7_Electronic_Energy_ev	-36013.52309
PM7_Dipole_Debye	5.67676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	327.81
PM7_COSMO_Volue_cubic_ang	406.99
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.425853564307079
OPENEYE_Name	~{N}-(3-bromo-4-fluoro-phenyl)-~{N}'-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboxamidine
SMILES	c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F
Canonical_SMILES	O/N=C(/c1nonc1NCCNS(=O)(=O)N)Nc1ccc(c(c1)Br)F
InChI	1/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)/f/h15,17H,14H2
InChI_3D	1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
AuxInfo	1/1/N:1,2,10,11,3,4,6,5,7,8,9,25,23,15,17,18,16,14,12,13,22,19,20,21,24/E:(22,23)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCNNNNNNNOOOOFSBrHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;;s10;d7;d8;w9;;s4s9;s8s10;s11;;;s12s13;s14;s5;s15s18d19d20;s6;s1;s2;s3;s10;s10;s11;s11;s15;s15;s16;s17;s18;s22;/rC:-1.7667,-2.4262,0;-2.3591,-3.2319,0;-.3658,-3.45,0;-.7722,-2.5306,0;-1.9528,-4.1513,0;-.9541,-4.265,0;;1.0015,0,0;-.5888,-.8082,0;2.583,-.7064,0;3.5776,-.6031,0;-.3065,.9518,0;1.3133,.9518,0;-1.5832,-.7024,0;5.7459,-2.1192,0;-.1833,-1.7223,0;1.5883,-.8097,0;4.5723,-.4997,0;5.9688,-.7227,0;4.3493,-1.8963,0;.5008,1.5426,0;-1.9888,.2117,0;-2.5452,-4.9569,0;5.1591,-1.3095,0;-.5499,-5.1797,0;-1.9688,-1.9688,0;-2.8561,-3.1775,0;.1314,-3.5022,0;2.6346,-1.2037,0;2.5313,-.2091,0;3.6293,-1.1004,0;3.5259,-.1057,0;5.5419,-2.5757,0;6.2432,-2.0675,0;.3139,-1.7752,0;1.3844,-1.2663,0;4.7762,-.0432,0;-2.486,.2646,0;
Duplicates	DB11717_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p0_t0.sdf