CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112333_t0 (13506)

Formula C₁₀H₁₂ClN₃O₂S

MW 273.74

InChIKey QRGFDAXFOCVDTE-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 4

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 2.83

logP 2.8551

PSA 78.94

MR 74.0994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.11524

PM7_Total_Energy_ev -2982.70265

PM7_Electronic_Energy_ev -18570.59983

PM7_Dipole_Debye 10.48895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 272.05

PM7_COSMO_Volue_cubic_ang 286.52

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 3.1308463499420625

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

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

Canonical_SMILES CCCNC1=NS(=O)(=O)c2c(N1)ccc(c2)Cl

InChI 1/C10H12ClN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C10H12ClN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)

AuxInfo 1/1/N:8,9,2,1,10,3,6,4,5,7,17,13,12,11,14,15,16/E:(15,16)/F:m/E:m/CRV:17.6/rA:29nCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s9;d7;s4s7;s7s10;;;s5s11d14d15;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/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;4.3328,-3.5059,0;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;3.8328,-3.5046,0;4.8328,-3.5072,0;4.3314,-4.0059,0;4.8354,-2.5072,0;3.8354,-2.5046,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;

Duplicates CHEMBL112333_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112333_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112333_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112333_t0.sdf

Formula	C₁₀H₁₂ClN₃O₂S
MW	273.74
InChIKey	QRGFDAXFOCVDTE-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	4
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	2.83
logP	2.8551
PSA	78.94
MR	74.0994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.11524
PM7_Total_Energy_ev	-2982.70265
PM7_Electronic_Energy_ev	-18570.59983
PM7_Dipole_Debye	10.48895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	272.05
PM7_COSMO_Volue_cubic_ang	286.52
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	3.1308463499420625
OPENEYE_Name	7-chloro-1,1-dioxo-~{N}-propyl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1NC(=NS2(=O)=O)NCCC)Cl
Canonical_SMILES	CCCNC1=NS(=O)(=O)c2c(N1)ccc(c2)Cl
InChI	1/C10H12ClN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C10H12ClN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)
AuxInfo	1/1/N:8,9,2,1,10,3,6,4,5,7,17,13,12,11,14,15,16/E:(15,16)/F:m/E:m/CRV:17.6/rA:29nCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s9;d7;s4s7;s7s10;;;s5s11d14d15;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/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;4.3328,-3.5059,0;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;3.8328,-3.5046,0;4.8328,-3.5072,0;4.3314,-4.0059,0;4.8354,-2.5072,0;3.8354,-2.5046,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;
Duplicates	CHEMBL112333_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112333_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112333_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112333_t0.sdf