CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07187 (6578)

Formula C₁₃H₉ClN₂O₄S

MW 324.74

InChIKey FXFPQPNUMWQRAO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.3915

PSA 101.41

MR 76.5437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.15329

PM7_Total_Energy_ev -3713.44819

PM7_Electronic_Energy_ev -24028.03807

PM7_Dipole_Debye 1.47324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 301.51

PM7_COSMO_Volue_cubic_ang 327.6

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.637457004830918

OPENEYE_Name 3-(5-chloro-3-methyl-benzofuran-2-yl)sulfonyl-1~{H}-pyridazin-6-one

SMILES c1cc(cc2c1oc(c2C)S(=O)(=O)c3ccc(=O)[nH]n3)Cl

Canonical_SMILES Clc1ccc2c(c1)c(C)c(o2)S(=O)(=O)c1ccc(=O)[nH]n1

InChI 1/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)

AuxInfo 1/1/N:13,2,1,10,9,3,5,7,4,6,12,11,8,21,15,14,16,17,18,19,20/E:(18,19)/F:m/E:m/CRV:21.6/rA:30nCCCCCCCCCCCCCNNOOOOSClHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;d9;s9;s10;s5;d11;s12s14;d12;;;s6s8;s8s11d17d18;s7;s1;s2;s3;s9;s10;s13;s13;s13;s15;/rC:4.1832,-2.592,0;5.1889,-2.5875,0;5.1915,-.8513,0;4.1915,-.8459,0;3.5187,-.0965,0;3.6867,-1.7173,0;5.6931,-1.7172,0;2.5981,-.5048,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;3.8851,1.6147,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.2315,-.8689,0;2.2339,.8617,0;2.702,-1.5064,0;1.7327,-.0036,0;6.6931,-1.7171,0;3.9326,-3.0246,0;5.4396,-3.0201,0;5.4423,-.4188,0;0,-.5,0;-1.3001,.247,0;3.3962,1.7194,0;4.3741,1.51,0;3.9898,2.1036,0;0,2.5102,0;

Duplicates DB07187

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07187.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07187.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07187.sdf

Formula	C₁₃H₉ClN₂O₄S
MW	324.74
InChIKey	FXFPQPNUMWQRAO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.3915
PSA	101.41
MR	76.5437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.15329
PM7_Total_Energy_ev	-3713.44819
PM7_Electronic_Energy_ev	-24028.03807
PM7_Dipole_Debye	1.47324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	301.51
PM7_COSMO_Volue_cubic_ang	327.6
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.637457004830918
OPENEYE_Name	3-(5-chloro-3-methyl-benzofuran-2-yl)sulfonyl-1~{H}-pyridazin-6-one
SMILES	c1cc(cc2c1oc(c2C)S(=O)(=O)c3ccc(=O)[nH]n3)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(C)c(o2)S(=O)(=O)c1ccc(=O)[nH]n1
InChI	1/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
AuxInfo	1/1/N:13,2,1,10,9,3,5,7,4,6,12,11,8,21,15,14,16,17,18,19,20/E:(18,19)/F:m/E:m/CRV:21.6/rA:30nCCCCCCCCCCCCCNNOOOOSClHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;d9;s9;s10;s5;d11;s12s14;d12;;;s6s8;s8s11d17d18;s7;s1;s2;s3;s9;s10;s13;s13;s13;s15;/rC:4.1832,-2.592,0;5.1889,-2.5875,0;5.1915,-.8513,0;4.1915,-.8459,0;3.5187,-.0965,0;3.6867,-1.7173,0;5.6931,-1.7172,0;2.5981,-.5048,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;3.8851,1.6147,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.2315,-.8689,0;2.2339,.8617,0;2.702,-1.5064,0;1.7327,-.0036,0;6.6931,-1.7171,0;3.9326,-3.0246,0;5.4396,-3.0201,0;5.4423,-.4188,0;0,-.5,0;-1.3001,.247,0;3.3962,1.7194,0;4.3741,1.51,0;3.9898,2.1036,0;0,2.5102,0;
Duplicates	DB07187
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07187.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07187.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07187.sdf