CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111940_t0 (13049)

Formula C₉H₁₀ClN₃O₂S

MW 259.71

InChIKey GCXICORUZNKZTE-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.465

PSA 78.94

MR 69.2924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.3957

PM7_Total_Energy_ev -2832.76295

PM7_Electronic_Energy_ev -16908.31606

PM7_Dipole_Debye 10.50022

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 252.79

PM7_COSMO_Volue_cubic_ang 264.09

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 3.143143581276793

OPENEYE_Name 7-chloro-~{N}-ethyl-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine

SMILES c1cc(cc2c1NC(=NS2(=O)=O)NCC)Cl

Canonical_SMILES CCNC1=NS(=O)(=O)c2c(N1)ccc(c2)Cl

InChI 1/C9H10ClN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C9H10ClN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)

AuxInfo 1/1/N:8,9,2,1,3,6,4,5,7,16,12,11,10,13,14,15/E:(14,15)/F:m/E:m/CRV:16.6/rA:26nCCCCCCCCCNNNOOSClHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;d7;s4s7;s7s9;;;s5s10d13d14;s6;s1;s2;s3;s8;s8;s8;s9;s9;s11;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;4.3354,-2.5059,0;4.3381,-1.5059,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.8354,-2.5046,0;4.8354,-2.5072,0;4.3341,-3.0059,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;

Duplicates CHEMBL111940_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t0.sdf

Formula	C₉H₁₀ClN₃O₂S
MW	259.71
InChIKey	GCXICORUZNKZTE-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.465
PSA	78.94
MR	69.2924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.3957
PM7_Total_Energy_ev	-2832.76295
PM7_Electronic_Energy_ev	-16908.31606
PM7_Dipole_Debye	10.50022
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	252.79
PM7_COSMO_Volue_cubic_ang	264.09
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	3.143143581276793
OPENEYE_Name	7-chloro-~{N}-ethyl-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1NC(=NS2(=O)=O)NCC)Cl
Canonical_SMILES	CCNC1=NS(=O)(=O)c2c(N1)ccc(c2)Cl
InChI	1/C9H10ClN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C9H10ClN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)
AuxInfo	1/1/N:8,9,2,1,3,6,4,5,7,16,12,11,10,13,14,15/E:(14,15)/F:m/E:m/CRV:16.6/rA:26nCCCCCCCCCNNNOOSClHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;d7;s4s7;s7s9;;;s5s10d13d14;s6;s1;s2;s3;s8;s8;s8;s9;s9;s11;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;4.3354,-2.5059,0;4.3381,-1.5059,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.8354,-2.5046,0;4.8354,-2.5072,0;4.3341,-3.0059,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;
Duplicates	CHEMBL111940_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t0.sdf