CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11717_p7_t0 (9420)

Formula C₁₁H₁₄BrFN₇O₄S

MW 439.24

InChIKey FBKMWOJEPMPVTQ-RNTRHAIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.74

logP 2.9563

PSA 187.63

MR 89.7117

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.31816

PM7_Total_Energy_ev -4876.79533

PM7_Electronic_Energy_ev -37087.5148

PM7_Dipole_Debye 11.87488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.455

PM7_LUMO_Energy_ev -5.369

PM7_COSMO_Area_square_ang 322.71

PM7_COSMO_Volue_cubic_ang 412.59

PM7_Electron_Affinity_ev 5.369

PM7_Ionization_Energy_ev 12.455

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -8.912

PM7_Electronigativity_ev 8.912

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 11.208544171605984

OPENEYE_Name (~{Z})-[(3-bromo-4-fluoro-anilino)-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]methylene]-hydroxy-ammonium

SMILES c1cc(c(cc1NC(=[NH+]O)c2c(non2)NCCNS(=O)(=O)N)Br)F

Canonical_SMILES O/[NH]=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)/p+1/fC11H14BrFN7O4S/h15,17-18H,14H2/q+1

InChI_3D 1S/C11H14BrFN7O4S/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/h1-2,5,16-18,21H,3-4H2,(H,15,20)(H2,14,22,23)/b18-11-

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:39nCCCCCCCCCCCNNN+NNNNOOOOFSBrHHHHHHHHHHHHHH/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;s14;/rC:-2.2084,-3.0324,0;-2.8007,-3.8381,0;-.8075,-4.0562,0;-1.2138,-3.1368,0;-2.3944,-4.7575,0;-1.3957,-4.8712,0;;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;-2.9868,-5.5631,0;5.1591,-1.3095,0;-.9915,-5.7859,0;-2.4105,-2.575,0;-3.2978,-3.7837,0;-.3102,-4.1083,0;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;-1.8777,-1.1065,0;

Duplicates DB11717_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p7_t0.sdf

Formula	C₁₁H₁₄BrFN₇O₄S
MW	439.24
InChIKey	FBKMWOJEPMPVTQ-RNTRHAIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.74
logP	2.9563
PSA	187.63
MR	89.7117
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.31816
PM7_Total_Energy_ev	-4876.79533
PM7_Electronic_Energy_ev	-37087.5148
PM7_Dipole_Debye	11.87488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.455
PM7_LUMO_Energy_ev	-5.369
PM7_COSMO_Area_square_ang	322.71
PM7_COSMO_Volue_cubic_ang	412.59
PM7_Electron_Affinity_ev	5.369
PM7_Ionization_Energy_ev	12.455
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-8.912
PM7_Electronigativity_ev	8.912
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	11.208544171605984
OPENEYE_Name	(~{Z})-[(3-bromo-4-fluoro-anilino)-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]methylene]-hydroxy-ammonium
SMILES	c1cc(c(cc1NC(=[NH+]O)c2c(non2)NCCNS(=O)(=O)N)Br)F
Canonical_SMILES	O/[NH]=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)/p+1/fC11H14BrFN7O4S/h15,17-18H,14H2/q+1
InChI_3D	1S/C11H14BrFN7O4S/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/h1-2,5,16-18,21H,3-4H2,(H,15,20)(H2,14,22,23)/b18-11-
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:39nCCCCCCCCCCCNNN+NNNNOOOOFSBrHHHHHHHHHHHHHH/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;s14;/rC:-2.2084,-3.0324,0;-2.8007,-3.8381,0;-.8075,-4.0562,0;-1.2138,-3.1368,0;-2.3944,-4.7575,0;-1.3957,-4.8712,0;;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;-2.9868,-5.5631,0;5.1591,-1.3095,0;-.9915,-5.7859,0;-2.4105,-2.575,0;-3.2978,-3.7837,0;-.3102,-4.1083,0;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;-1.8777,-1.1065,0;
Duplicates	DB11717_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11717_p7_t0.sdf