CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102025_t0 (2183)

Formula C₁₁H₁₂FN₃O₂S

MW 269.29

InChIKey SYOLSSXYGJHFDG-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

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 1.24

logP 2.4833

PSA 78.94

MR 71.7404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.4755

PM7_Total_Energy_ev -3303.48598

PM7_Electronic_Energy_ev -20387.25789

PM7_Dipole_Debye 6.25722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 264.75

PM7_COSMO_Volue_cubic_ang 285.52

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 3.0080457080504366

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

SMILES c1cc(cc2c1N=C(NS2(=O)=O)NC3CCC3)F

Canonical_SMILES Fc1ccc2c(c1)S(=O)(=O)NC(=N2)NC1CCC1

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/h13,15H

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;s4d7;s7;s7s11;;;s5;s6s13d15d16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;/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;7.2237,-.0046,0;6.3563,-.5023,0;6.726,.8627,0;5.8587,.365,0;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;7.6574,.2442,0;7.4725,-.4383,0;6.6052,-.936,0;5.9227,-.7512,0;6.4772,1.2964,0;7.1597,1.1116,0;5.6098,.7987,0;3.911,1.2524,0;4.3394,-1.0059,0;

Duplicates CHEMBL102025_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t0.sdf

Formula	C₁₁H₁₂FN₃O₂S
MW	269.29
InChIKey	SYOLSSXYGJHFDG-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
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	1.24
logP	2.4833
PSA	78.94
MR	71.7404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.4755
PM7_Total_Energy_ev	-3303.48598
PM7_Electronic_Energy_ev	-20387.25789
PM7_Dipole_Debye	6.25722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	264.75
PM7_COSMO_Volue_cubic_ang	285.52
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	3.0080457080504366
OPENEYE_Name	~{N}-cyclobutyl-7-fluoro-1,1-dioxo-2~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1N=C(NS2(=O)=O)NC3CCC3)F
Canonical_SMILES	Fc1ccc2c(c1)S(=O)(=O)NC(=N2)NC1CCC1
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/h13,15H
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;s4d7;s7;s7s11;;;s5;s6s13d15d16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;/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;7.2237,-.0046,0;6.3563,-.5023,0;6.726,.8627,0;5.8587,.365,0;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;7.6574,.2442,0;7.4725,-.4383,0;6.6052,-.936,0;5.9227,-.7512,0;6.4772,1.2964,0;7.1597,1.1116,0;5.6098,.7987,0;3.911,1.2524,0;4.3394,-1.0059,0;
Duplicates	CHEMBL102025_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102025_t0.sdf