CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01021_s0 (1196)

Formula C₈H₈Cl₃N₃O₄S₂

MW 380.65

InChIKey LMJSLTNSBFUCMU-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 0.91

logP 4.1497

PSA 135.12

MR 81.9758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.42264

PM7_Total_Energy_ev -3984.40522

PM7_Electronic_Energy_ev -25857.62248

PM7_Dipole_Debye 6.16299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.064

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 296.39

PM7_COSMO_Volue_cubic_ang 343.9

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 10.064

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -5.7095

PM7_Electronigativity_ev 5.7095

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 3.743069267424503

OPENEYE_Name (3~{R})-6-chloro-3-(dichloromethyl)-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)NC(N2)C(Cl)Cl

Canonical_SMILES ClC([C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl

InChI 1/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/f/h12H2

InChI_3D 1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1

AuxInfo 1/1/N:1,2,6,3,5,4,8,7,18,19,20,11,9,10,14,15,12,13,17,16/E:(10,11)(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:28cCCCCCCCCNNNOOOOSSClClClHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s7;s3s7;s7;;;;;;s4s10d12d13;s5s11d14d15;s6;s8;s8;s1;s2;s7;s8;s9;s10;s11;s11;/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;5.2002,.2965,0;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;5.3717,-.6887,0;6.1854,.4679,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.1144,.7891,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB01021_s0;DB08645

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01021_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01021_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01021_s0.sdf

Formula	C₈H₈Cl₃N₃O₄S₂
MW	380.65
InChIKey	LMJSLTNSBFUCMU-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	0.91
logP	4.1497
PSA	135.12
MR	81.9758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.42264
PM7_Total_Energy_ev	-3984.40522
PM7_Electronic_Energy_ev	-25857.62248
PM7_Dipole_Debye	6.16299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.064
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	296.39
PM7_COSMO_Volue_cubic_ang	343.9
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	10.064
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-5.7095
PM7_Electronigativity_ev	5.7095
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	3.743069267424503
OPENEYE_Name	(3~{R})-6-chloro-3-(dichloromethyl)-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)NC(N2)C(Cl)Cl
Canonical_SMILES	ClC([C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
InChI	1/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/f/h12H2
InChI_3D	1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
AuxInfo	1/1/N:1,2,6,3,5,4,8,7,18,19,20,11,9,10,14,15,12,13,17,16/E:(10,11)(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:28cCCCCCCCCNNNOOOOSSClClClHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s7;s3s7;s7;;;;;;s4s10d12d13;s5s11d14d15;s6;s8;s8;s1;s2;s7;s8;s9;s10;s11;s11;/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;5.2002,.2965,0;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;5.3717,-.6887,0;6.1854,.4679,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.1144,.7891,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB01021_s0;DB08645
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01021_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01021_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01021_s0.sdf