CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11461 (9210)

Formula C₁₀H₉ClN₄O₂S

MW 284.72

InChIKey XOXHILFPRYWFOD-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

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 3.248

PSA 106.35

MR 68.5601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.96539

PM7_Total_Energy_ev -3127.40593

PM7_Electronic_Energy_ev -19306.29993

PM7_Dipole_Debye 5.40773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 269.72

PM7_COSMO_Volue_cubic_ang 292.33

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.5576174949630626

OPENEYE_Name 4-amino-~{N}-(6-chloropyridazin-3-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)Cl

InChI 1/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)/f/h15H

InChI_3D 1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,10,9,18,13,12,11,14,15,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:18.6/rA:27nCCCCCCCCCCNNNNOOSClHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;d9;d10s11;s7;s9;;;s8s14d15d16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;;.8674,-.4976,0;-.8791,5.513,0;-.8732,3.5026,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;-.8704,2.5026,0;2.6001,-.5012,0;-2.1785,5.2623,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;-.4327,-.2506,0;.8674,-.9976,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;

Duplicates DB11461

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11461.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11461.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11461.sdf

Formula	C₁₀H₉ClN₄O₂S
MW	284.72
InChIKey	XOXHILFPRYWFOD-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
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	3.248
PSA	106.35
MR	68.5601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.96539
PM7_Total_Energy_ev	-3127.40593
PM7_Electronic_Energy_ev	-19306.29993
PM7_Dipole_Debye	5.40773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	269.72
PM7_COSMO_Volue_cubic_ang	292.33
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.5576174949630626
OPENEYE_Name	4-amino-~{N}-(6-chloropyridazin-3-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)Cl
InChI	1/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)/f/h15H
InChI_3D	1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,10,9,18,13,12,11,14,15,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:18.6/rA:27nCCCCCCCCCCNNNNOOSClHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;d9;d10s11;s7;s9;;;s8s14d15d16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;;.8674,-.4976,0;-.8791,5.513,0;-.8732,3.5026,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;-.8704,2.5026,0;2.6001,-.5012,0;-2.1785,5.2623,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;-.4327,-.2506,0;.8674,-.9976,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;
Duplicates	DB11461
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11461.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11461.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11461.sdf