CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11389 (9152)

Formula C₈H₈Cl₃N₃O₄S₂

MW 380.65

InChIKey QOVTVIYTBRHADL-AONCVQJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 5.0495

PSA 163.1

MR 77.3142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.02487

PM7_Total_Energy_ev -3984.33074

PM7_Electronic_Energy_ev -25816.69962

PM7_Dipole_Debye 5.64736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 299.25

PM7_COSMO_Volue_cubic_ang 348.17

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -5.3885

PM7_Electronigativity_ev 5.3885

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 3.5182275839088817

OPENEYE_Name 4-amino-6-(1,2,2-trichlorovinyl)benzene-1,3-disulfonamide

SMILES c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl

Canonical_SMILES ClC(=C(c1cc(N)c(cc1S(=O)(=O)N)S(=O)(=O)N)Cl)Cl

InChI 1/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)/f/h13-14H2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,20,9,10,11,12,13,14,15,16,17/E:(10,11)(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:28nCCCCCCCCNNNOOOOSSClClClHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s4;;;;;;;s5s10d12d13;s6s11d14d15;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1.75,0;-.866,-2.25,0;-2.3856,2.3732,0;2.5981,-.505,0;0,4.0104,0;1.2315,-.8691,0;2.2341,.8615,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;0,3.0104,0;.866,-2.25,0;-1.7321,-1.75,0;-.866,-3.25,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.8179,2.1219,0;-2.3871,2.8732,0;2.5974,-1.005,0;3.0315,-.2556,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB11389

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11389.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11389.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11389.sdf

Formula	C₈H₈Cl₃N₃O₄S₂
MW	380.65
InChIKey	QOVTVIYTBRHADL-AONCVQJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	5.0495
PSA	163.1
MR	77.3142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.02487
PM7_Total_Energy_ev	-3984.33074
PM7_Electronic_Energy_ev	-25816.69962
PM7_Dipole_Debye	5.64736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	299.25
PM7_COSMO_Volue_cubic_ang	348.17
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-5.3885
PM7_Electronigativity_ev	5.3885
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	3.5182275839088817
OPENEYE_Name	4-amino-6-(1,2,2-trichlorovinyl)benzene-1,3-disulfonamide
SMILES	c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl
Canonical_SMILES	ClC(=C(c1cc(N)c(cc1S(=O)(=O)N)S(=O)(=O)N)Cl)Cl
InChI	1/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)/f/h13-14H2
InChI_3D	1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,20,9,10,11,12,13,14,15,16,17/E:(10,11)(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:28nCCCCCCCCNNNOOOOSSClClClHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s4;;;;;;;s5s10d12d13;s6s11d14d15;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1.75,0;-.866,-2.25,0;-2.3856,2.3732,0;2.5981,-.505,0;0,4.0104,0;1.2315,-.8691,0;2.2341,.8615,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;0,3.0104,0;.866,-2.25,0;-1.7321,-1.75,0;-.866,-3.25,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.8179,2.1219,0;-2.3871,2.8732,0;2.5974,-1.005,0;3.0315,-.2556,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB11389
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11389.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11389.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11389.sdf