CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189697_t0 (2531798)

Formula C₁₆H₁₂F₂N₆O₂S₂

MW 422.43

InChIKey STOAMTMWSCZXCB-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.0384

PSA 162.16

MR 100.042

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.76082

PM7_Total_Energy_ev -5117.18307

PM7_Electronic_Energy_ev -35145.02752

PM7_Dipole_Debye 3.27517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -1.741

PM7_COSMO_Area_square_ang 390.9

PM7_COSMO_Volue_cubic_ang 430.95

PM7_Electron_Affinity_ev 1.741

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.442

PM7_Electronigativity_ev 5.442

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 4.0009948662523644

OPENEYE_Name methyl ~{N}-[[5-[2-(4,7-difluoro-1~{H}-benzotriazol-5-yl)thiazol-4-yl]-4-methyl-thiazol-2-yl]methyl]carbamate

SMILES c1c(c(c2c(c1F)[nH]nn2)F)c3nc(cs3)c4c(nc(s4)CNC(=O)OC)C

Canonical_SMILES COC(=O)NCc1nc(c(s1)c1csc(n1)c1cc(F)c2c(c1F)nn[nH]2)C

InChI 1/C16H12F2N6O2S2/c1-6-14(28-10(20-6)4-19-16(25)26-2)9-5-27-15(21-9)7-3-8(17)12-13(11(7)18)23-24-22-12/h3,5H,4H2,1-2H3,(H,19,25)(H,22,23,24)/f/h19,22H

InChI_3D 1S/C16H12F2N6O2S2/c1-6-14(28-10(20-6)4-19-16(25)26-2)9-5-27-15(21-9)7-3-8(17)12-13(11(7)18)23-24-22-12/h3,5H,4H2,1-2H3,(H,19,25)(H,22,23,24)

AuxInfo 1/1/N:14,15,1,16,2,10,3,6,8,12,7,5,4,9,11,13,25,26,22,19,18,21,17,20,23,24,27,28/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNOOFFSSHHHHHHHHHHHH/rB:;d1;;s4;s1d5;s3d4;d2;s8;d9;s3;;;s10;;s12;s4;s8d11;s10d12;d17;s5s20;s13s16;d13;s13s15;s6;s7;s2s11;s9s12;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s21;s22;/rC:;-2.4486,-1.8481,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;.868,-1.5037,0;-1.9485,-2.7141,0;-2.354,-3.6282,0;-1.8501,-4.492,0;-.8653,-1.507,0;-3.4356,-4.8337,0;-5.8027,-4.4751,0;-.8553,-4.5934,0;-7.3054,-3.6137,0;-4.3,-5.3364,0;2.6938,-1.3184,0;-.9696,-2.5032,0;-2.5189,-5.2374,0;3.2858,-.5036,0;2.6938,.311,0;-4.8027,-4.472,0;-6.3,-5.3427,0;-6.3054,-3.6106,0;.868,1.5079,0;.8674,-2.5037,0;-1.7839,-1.1006,0;-3.3327,-3.8346,0;-.4337,.2487,0;-2.946,-1.7974,0;-.906,-5.0909,0;-.8046,-4.096,0;-.3579,-4.6442,0;-7.307,-3.1137,0;-7.3038,-4.1137,0;-7.8054,-3.6153,0;-4.7322,-5.5878,0;-4.0487,-5.7687,0;2.8483,.7865,0;-4.5541,-4.0382,0;

Duplicates CHEMBL5189697_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189697_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189697_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189697_t0.sdf

Formula	C₁₆H₁₂F₂N₆O₂S₂
MW	422.43
InChIKey	STOAMTMWSCZXCB-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.0384
PSA	162.16
MR	100.042
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.76082
PM7_Total_Energy_ev	-5117.18307
PM7_Electronic_Energy_ev	-35145.02752
PM7_Dipole_Debye	3.27517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-1.741
PM7_COSMO_Area_square_ang	390.9
PM7_COSMO_Volue_cubic_ang	430.95
PM7_Electron_Affinity_ev	1.741
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.442
PM7_Electronigativity_ev	5.442
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	4.0009948662523644
OPENEYE_Name	methyl ~{N}-[[5-[2-(4,7-difluoro-1~{H}-benzotriazol-5-yl)thiazol-4-yl]-4-methyl-thiazol-2-yl]methyl]carbamate
SMILES	c1c(c(c2c(c1F)[nH]nn2)F)c3nc(cs3)c4c(nc(s4)CNC(=O)OC)C
Canonical_SMILES	COC(=O)NCc1nc(c(s1)c1csc(n1)c1cc(F)c2c(c1F)nn[nH]2)C
InChI	1/C16H12F2N6O2S2/c1-6-14(28-10(20-6)4-19-16(25)26-2)9-5-27-15(21-9)7-3-8(17)12-13(11(7)18)23-24-22-12/h3,5H,4H2,1-2H3,(H,19,25)(H,22,23,24)/f/h19,22H
InChI_3D	1S/C16H12F2N6O2S2/c1-6-14(28-10(20-6)4-19-16(25)26-2)9-5-27-15(21-9)7-3-8(17)12-13(11(7)18)23-24-22-12/h3,5H,4H2,1-2H3,(H,19,25)(H,22,23,24)
AuxInfo	1/1/N:14,15,1,16,2,10,3,6,8,12,7,5,4,9,11,13,25,26,22,19,18,21,17,20,23,24,27,28/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNOOFFSSHHHHHHHHHHHH/rB:;d1;;s4;s1d5;s3d4;d2;s8;d9;s3;;;s10;;s12;s4;s8d11;s10d12;d17;s5s20;s13s16;d13;s13s15;s6;s7;s2s11;s9s12;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s21;s22;/rC:;-2.4486,-1.8481,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;.868,-1.5037,0;-1.9485,-2.7141,0;-2.354,-3.6282,0;-1.8501,-4.492,0;-.8653,-1.507,0;-3.4356,-4.8337,0;-5.8027,-4.4751,0;-.8553,-4.5934,0;-7.3054,-3.6137,0;-4.3,-5.3364,0;2.6938,-1.3184,0;-.9696,-2.5032,0;-2.5189,-5.2374,0;3.2858,-.5036,0;2.6938,.311,0;-4.8027,-4.472,0;-6.3,-5.3427,0;-6.3054,-3.6106,0;.868,1.5079,0;.8674,-2.5037,0;-1.7839,-1.1006,0;-3.3327,-3.8346,0;-.4337,.2487,0;-2.946,-1.7974,0;-.906,-5.0909,0;-.8046,-4.096,0;-.3579,-4.6442,0;-7.307,-3.1137,0;-7.3038,-4.1137,0;-7.8054,-3.6153,0;-4.7322,-5.5878,0;-4.0487,-5.7687,0;2.8483,.7865,0;-4.5541,-4.0382,0;
Duplicates	CHEMBL5189697_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189697_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189697_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189697_t0.sdf