CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196930_t1 (2539777)

Formula C₁₆H₁₆FN₃O₂S

MW 333.38

InChIKey RLDNUVKIBDNNFK-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 4

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 2.46

logP 4.0659

PSA 78.94

MR 94.1234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.47545

PM7_Total_Energy_ev -3972.05327

PM7_Electronic_Energy_ev -26916.00665

PM7_Dipole_Debye 3.65738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 340.48

PM7_COSMO_Volue_cubic_ang 369.94

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 3.3612800208307805

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

SMILES c1ccc(cc1)CCCN=C2NS(=O)(=O)c3cc(ccc3N2)F

Canonical_SMILES Fc1ccc2c(c1)S(=O)(=O)N/C(=NCCCc1ccccc1)/N2

InChI 1/C16H16FN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)/f/h19-20H

InChI_3D 1S/C16H16FN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)

AuxInfo 1/1/N:1,2,3,15,4,5,14,7,6,16,8,9,11,10,12,13,22,19,18,17,20,21,23/E:(2,3)(5,6)(21,22)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s9;s14;s15;s13;s10s13;w13s16;;;s11;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;/rC:9.554,2.4854,0;9.5542,1.4853,0;8.6907,2.9902,0;8.6823,.9851,0;7.8188,2.4899,0;.868,-.4978,0;;.868,1.5138,0;7.8102,1.4848,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;6.9429,.9871,0;6.0755,.4895,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;-.8675,1.5031,0;2.6052,1.5109,0;9.9876,2.7342,0;9.9869,1.2348,0;8.6928,3.4902,0;8.6825,.4851,0;7.3872,2.7424,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.1917,.5535,0;6.694,1.4208,0;6.3243,.0558,0;5.8267,.9231,0;5.457,-.4419,0;4.9593,.4254,0;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL5196930_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196930_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196930_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196930_t1.sdf

Formula	C₁₆H₁₆FN₃O₂S
MW	333.38
InChIKey	RLDNUVKIBDNNFK-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	4
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	2.46
logP	4.0659
PSA	78.94
MR	94.1234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.47545
PM7_Total_Energy_ev	-3972.05327
PM7_Electronic_Energy_ev	-26916.00665
PM7_Dipole_Debye	3.65738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	340.48
PM7_COSMO_Volue_cubic_ang	369.94
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	3.3612800208307805
OPENEYE_Name	(~{Z})-7-fluoro-1,1-dioxo-~{N}-(3-phenylpropyl)-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1ccc(cc1)CCCN=C2NS(=O)(=O)c3cc(ccc3N2)F
Canonical_SMILES	Fc1ccc2c(c1)S(=O)(=O)N/C(=NCCCc1ccccc1)/N2
InChI	1/C16H16FN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)/f/h19-20H
InChI_3D	1S/C16H16FN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)
AuxInfo	1/1/N:1,2,3,15,4,5,14,7,6,16,8,9,11,10,12,13,22,19,18,17,20,21,23/E:(2,3)(5,6)(21,22)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s9;s14;s15;s13;s10s13;w13s16;;;s11;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;/rC:9.554,2.4854,0;9.5542,1.4853,0;8.6907,2.9902,0;8.6823,.9851,0;7.8188,2.4899,0;.868,-.4978,0;;.868,1.5138,0;7.8102,1.4848,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;6.9429,.9871,0;6.0755,.4895,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;-.8675,1.5031,0;2.6052,1.5109,0;9.9876,2.7342,0;9.9869,1.2348,0;8.6928,3.4902,0;8.6825,.4851,0;7.3872,2.7424,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.1917,.5535,0;6.694,1.4208,0;6.3243,.0558,0;5.8267,.9231,0;5.457,-.4419,0;4.9593,.4254,0;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL5196930_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196930_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196930_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196930_t1.sdf