CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00999 (1172)

Formula C₇H₈ClN₃O₄S₂

MW 297.73

InChIKey JZUFKLXOESDKRF-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 2.9774

PSA 135.12

MR 67.5768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.84405

PM7_Total_Energy_ev -3327.69762

PM7_Electronic_Energy_ev -19945.5171

PM7_Dipole_Debye 8.38672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 247.86

PM7_COSMO_Volue_cubic_ang 273.18

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -5.4895

PM7_Electronigativity_ev 5.4895

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 3.474531332872132

OPENEYE_Name 6-chloro-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

SMILES c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2

Canonical_SMILES Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N

InChI 1/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)/f/h9H2

InChI_3D 1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

AuxInfo 1/1/N:1,2,7,6,3,5,4,17,10,8,9,13,14,11,12,16,15/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:25nCCCCCCCNNNOOOOSSClHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3s7;s7;;;;;;s4s9d11d12;s5s10d13d14;s6;s1;s2;s7;s7;s8;s9;s10;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB00999

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00999.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00999.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00999.sdf

Formula	C₇H₈ClN₃O₄S₂
MW	297.73
InChIKey	JZUFKLXOESDKRF-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	2.9774
PSA	135.12
MR	67.5768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.84405
PM7_Total_Energy_ev	-3327.69762
PM7_Electronic_Energy_ev	-19945.5171
PM7_Dipole_Debye	8.38672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	247.86
PM7_COSMO_Volue_cubic_ang	273.18
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-5.4895
PM7_Electronigativity_ev	5.4895
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	3.474531332872132
OPENEYE_Name	6-chloro-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
Canonical_SMILES	Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N
InChI	1/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)/f/h9H2
InChI_3D	1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
AuxInfo	1/1/N:1,2,7,6,3,5,4,17,10,8,9,13,14,11,12,16,15/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:25nCCCCCCCNNNOOOOSSClHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3s7;s7;;;;;;s4s9d11d12;s5s10d13d14;s6;s1;s2;s7;s7;s8;s9;s10;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB00999
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00999.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00999.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00999.sdf