CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102025_t1 (2184)

Formula C₁₁H₁₂FN₃O₂S

MW 269.29

InChIKey SYOLSSXYGJHFDG-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.9856

PSA 78.94

MR 72.3294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.2436

PM7_Total_Energy_ev -3303.38672

PM7_Electronic_Energy_ev -20391.26178

PM7_Dipole_Debye 6.65646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 263.88

PM7_COSMO_Volue_cubic_ang 284.5

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 3.344970500668368

OPENEYE_Name (~{E})-~{N}-cyclobutyl-7-fluoro-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine

SMILES c1cc(cc2c1NC(=NC3CCC3)NS2(=O)=O)F

Canonical_SMILES Fc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCC1)/N2

InChI 1/C11H12FN3O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15)/f/h14-15H

InChI_3D 1S/C11H12FN3O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15)

AuxInfo 1/1/N:8,9,10,2,1,3,5,11,4,6,7,17,14,12,13,15,16,18/E:(2,3)(16,17)/F:m/E:m/CRV:18.6/rA:30nCCCCCCCCCCCNNNOOFSHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s8;s9s10;s4s7;s7;w7s11;;;s5;s6s13d15d16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;6.5732,-.3779,0;5.7058,-.8756,0;6.0755,.4895,0;5.2081,-.0082,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;-.8675,1.5031,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.0069,-.1291,0;6.822,-.8116,0;5.9547,-1.3093,0;5.2721,-1.1244,0;5.8267,.9231,0;6.5092,.7383,0;4.9593,.4254,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL102025_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t1.sdf

Formula	C₁₁H₁₂FN₃O₂S
MW	269.29
InChIKey	SYOLSSXYGJHFDG-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.9856
PSA	78.94
MR	72.3294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.2436
PM7_Total_Energy_ev	-3303.38672
PM7_Electronic_Energy_ev	-20391.26178
PM7_Dipole_Debye	6.65646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	263.88
PM7_COSMO_Volue_cubic_ang	284.5
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	3.344970500668368
OPENEYE_Name	(~{E})-~{N}-cyclobutyl-7-fluoro-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1cc(cc2c1NC(=NC3CCC3)NS2(=O)=O)F
Canonical_SMILES	Fc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCC1)/N2
InChI	1/C11H12FN3O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15)/f/h14-15H
InChI_3D	1S/C11H12FN3O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15)
AuxInfo	1/1/N:8,9,10,2,1,3,5,11,4,6,7,17,14,12,13,15,16,18/E:(2,3)(16,17)/F:m/E:m/CRV:18.6/rA:30nCCCCCCCCCCCNNNOOFSHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s8;s9s10;s4s7;s7;w7s11;;;s5;s6s13d15d16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;6.5732,-.3779,0;5.7058,-.8756,0;6.0755,.4895,0;5.2081,-.0082,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;-.8675,1.5031,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.0069,-.1291,0;6.822,-.8116,0;5.9547,-1.3093,0;5.2721,-1.1244,0;5.8267,.9231,0;6.5092,.7383,0;4.9593,.4254,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL102025_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t1.sdf