CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3640 (1413)

Formula C₇H₆ClN₃O₄S₂

MW 295.72

InChIKey JBMKAUGHUNFTOL-ACESRIFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 0.73

logP 2.5654

PSA 135.45

MR 67.8711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.20133

PM7_Total_Energy_ev -3300.24198

PM7_Electronic_Energy_ev -19243.11314

PM7_Dipole_Debye 9.5741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.339

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 244.46

PM7_COSMO_Volue_cubic_ang 267.51

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 10.339

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -5.9825

PM7_Electronigativity_ev 5.9825

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 4.107690376448985

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

SMILES c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2

Canonical_SMILES Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N

InChI 1/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)/f/h10H,9H2

InChI_3D 1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)

AuxInfo 1/1/N:1,2,7,6,3,5,4,17,10,9,8,13,14,11,12,16,15/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:23nCCCCCCCNNNOOOOSSClHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s3s7;;;;;;s4s8d11d12;s5s10d13d14;s6;s1;s2;s7;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;3.4774,1.0034,0;2.6026,-.5032,0;-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;3.9084,-.2548,0;2.6012,-1.0032,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates ChEBI3640

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3640.sdf

Formula	C₇H₆ClN₃O₄S₂
MW	295.72
InChIKey	JBMKAUGHUNFTOL-ACESRIFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	0.73
logP	2.5654
PSA	135.45
MR	67.8711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.20133
PM7_Total_Energy_ev	-3300.24198
PM7_Electronic_Energy_ev	-19243.11314
PM7_Dipole_Debye	9.5741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.339
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	244.46
PM7_COSMO_Volue_cubic_ang	267.51
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	10.339
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-5.9825
PM7_Electronigativity_ev	5.9825
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	4.107690376448985
OPENEYE_Name	6-chloro-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
Canonical_SMILES	Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N
InChI	1/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)/f/h10H,9H2
InChI_3D	1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
AuxInfo	1/1/N:1,2,7,6,3,5,4,17,10,9,8,13,14,11,12,16,15/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:23nCCCCCCCNNNOOOOSSClHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s3s7;;;;;;s4s8d11d12;s5s10d13d14;s6;s1;s2;s7;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;3.4774,1.0034,0;2.6026,-.5032,0;-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;3.9084,-.2548,0;2.6012,-1.0032,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	ChEBI3640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3640.sdf