CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00232_s0 (177)

Formula C₉H₁₁Cl₂N₃O₄S₂

MW 360.23

InChIKey CESYKOGBSMNBPD-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 3.5361

PSA 126.33

MR 82.0811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.83573

PM7_Total_Energy_ev -3881.04336

PM7_Electronic_Energy_ev -26110.14382

PM7_Dipole_Debye 5.76375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 296.24

PM7_COSMO_Volue_cubic_ang 340.38

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -5.484

PM7_Electronigativity_ev 5.484

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 3.4759889042995837

OPENEYE_Name (2~{S},3~{R})-6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

SMILES c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N(C(N2)CCl)C

Canonical_SMILES ClC[C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N

InChI 1/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)/f/h12H2

InChI_3D 1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)/t9-/m1/s1

AuxInfo 1/1/N:8,1,2,9,6,3,5,4,7,20,19,12,10,11,15,16,13,14,18,17/E:(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:31cCCCCCCCCCNNNOOOOSSClClHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;s7;s3s7;s7s8;;;;;;s4s11d13d14;s5s12d15d16;s6;s9;s1;s2;s7;s8;s8;s8;s9;s9;s10;s12;s12;/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;4.3446,1.5014,0;4.0695,-1.6499,0;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;4.4085,-2.5907,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;4.5399,-1.4804,0;3.5991,-1.8195,0;2.6012,-1.0032,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB00232_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00232_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00232_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00232_s0.sdf

Formula	C₉H₁₁Cl₂N₃O₄S₂
MW	360.23
InChIKey	CESYKOGBSMNBPD-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	3.5361
PSA	126.33
MR	82.0811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.83573
PM7_Total_Energy_ev	-3881.04336
PM7_Electronic_Energy_ev	-26110.14382
PM7_Dipole_Debye	5.76375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	296.24
PM7_COSMO_Volue_cubic_ang	340.38
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-5.484
PM7_Electronigativity_ev	5.484
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	3.4759889042995837
OPENEYE_Name	(2~{S},3~{R})-6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N(C(N2)CCl)C
Canonical_SMILES	ClC[C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N
InChI	1/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)/f/h12H2
InChI_3D	1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)/t9-/m1/s1
AuxInfo	1/1/N:8,1,2,9,6,3,5,4,7,20,19,12,10,11,15,16,13,14,18,17/E:(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:31cCCCCCCCCCNNNOOOOSSClClHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;s7;s3s7;s7s8;;;;;;s4s11d13d14;s5s12d15d16;s6;s9;s1;s2;s7;s8;s8;s8;s9;s9;s10;s12;s12;/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;4.3446,1.5014,0;4.0695,-1.6499,0;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;4.4085,-2.5907,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;4.5399,-1.4804,0;3.5991,-1.8195,0;2.6012,-1.0032,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB00232_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00232_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00232_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00232_s0.sdf