CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195570_p0 (2538300)

Formula C₂₂H₁₉F₃N₆O₂S₂

MW 520.55

InChIKey NEZWQTPIFLCMQJ-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.28

logP 6.394

PSA 173.5

MR 127.255

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.2668

PM7_Total_Energy_ev -6415.53323

PM7_Electronic_Energy_ev -56078.23977

PM7_Dipole_Debye 6.62201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 435.67

PM7_COSMO_Volue_cubic_ang 556.81

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 3.45049250030611

OPENEYE_Name ~{N}-[3-[2-(3-aminopropyl)-5-(2-aminopyrimidin-4-yl)thiazol-4-yl]-2-fluoro-phenyl]-2,5-difluoro-benzenesulfonamide

SMILES c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)CCCN)c4ccnc(n4)N

Canonical_SMILES NCCCc1nc(c(s1)c1ccnc(n1)N)c1cccc(c1F)NS(=O)(=O)c1cc(F)ccc1F

InChI 1/C22H19F3N6O2S2/c23-12-6-7-14(24)17(11-12)35(32,33)31-15-4-1-3-13(19(15)25)20-21(16-8-10-28-22(27)29-16)34-18(30-20)5-2-9-26/h1,3-4,6-8,10-11,31H,2,5,9,26H2,(H2,27,28,29)/f/h27H2

InChI_3D 1S/C22H19F3N6O2S2/c23-12-6-7-14(24)17(11-12)35(32,33)31-15-4-1-3-13(19(15)25)20-21(16-8-10-28-22(27)29-16)34-18(30-20)5-2-9-26/h1,3-4,6-8,10-11,31H,2,5,9,26H2,(H2,27,28,29)

AuxInfo 1/1/N:1,21,2,3,20,4,5,6,22,8,7,11,9,12,10,15,14,18,13,16,17,19,31,32,33,27,26,23,25,24,28,29,30,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2;d3;s4d7;s5;d9s10;s7d12;s6;s9;s15d16;;;s18;s20;s21;s8d19;s16d18;d15s19;s19;s22;s10;;;s11;s12;s13;s17s18;s14s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s26;s26;s27;s27;s28;/rC:4.4966,-.2444,0;3.546,-.5551,0;5.2448,-.9079,0;10.1543,-1.7849,0;9.9567,-2.7652,0;;8.4544,-1.4371,0;0,1.0051,0;3.3416,-1.5393,0;5.0404,-1.8921,0;9.408,-1.1192,0;9.0031,-3.0831,0;4.0878,-2.2128,0;8.2471,-2.4207,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;-.2189,-3.8481,0;-.8053,-4.6582,0;-1.3917,-5.4682,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;3.2529,1.8757,0;-1.9781,-6.2782,0;6.3498,-3.0532,0;7.6147,-3.6856,0;6.9822,-1.7882,0;9.6099,-.1398,0;8.8055,-4.0634,0;3.8844,-3.1919,0;.0564,-2.0831,0;7.2984,-2.7369,0;4.5983,.2451,0;3.1734,-.2217,0;5.7194,-.7505,0;10.6287,-1.6268,0;10.3313,-3.0964,0;-.4327,-.2506,0;8.0813,-1.1043,0;-.4337,1.2538,0;-.6239,-3.5549,0;.1861,-4.1413,0;-1.2103,-4.365,0;-.4003,-4.9514,0;-1.7967,-5.175,0;-.9867,-5.7614,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.4754,-6.2268,0;-1.7739,-6.7346,0;6.2495,-3.543,0;

Duplicates CHEMBL5195570_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p0.sdf

Formula	C₂₂H₁₉F₃N₆O₂S₂
MW	520.55
InChIKey	NEZWQTPIFLCMQJ-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.28
logP	6.394
PSA	173.5
MR	127.255
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.2668
PM7_Total_Energy_ev	-6415.53323
PM7_Electronic_Energy_ev	-56078.23977
PM7_Dipole_Debye	6.62201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	435.67
PM7_COSMO_Volue_cubic_ang	556.81
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	3.45049250030611
OPENEYE_Name	~{N}-[3-[2-(3-aminopropyl)-5-(2-aminopyrimidin-4-yl)thiazol-4-yl]-2-fluoro-phenyl]-2,5-difluoro-benzenesulfonamide
SMILES	c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)CCCN)c4ccnc(n4)N
Canonical_SMILES	NCCCc1nc(c(s1)c1ccnc(n1)N)c1cccc(c1F)NS(=O)(=O)c1cc(F)ccc1F
InChI	1/C22H19F3N6O2S2/c23-12-6-7-14(24)17(11-12)35(32,33)31-15-4-1-3-13(19(15)25)20-21(16-8-10-28-22(27)29-16)34-18(30-20)5-2-9-26/h1,3-4,6-8,10-11,31H,2,5,9,26H2,(H2,27,28,29)/f/h27H2
InChI_3D	1S/C22H19F3N6O2S2/c23-12-6-7-14(24)17(11-12)35(32,33)31-15-4-1-3-13(19(15)25)20-21(16-8-10-28-22(27)29-16)34-18(30-20)5-2-9-26/h1,3-4,6-8,10-11,31H,2,5,9,26H2,(H2,27,28,29)
AuxInfo	1/1/N:1,21,2,3,20,4,5,6,22,8,7,11,9,12,10,15,14,18,13,16,17,19,31,32,33,27,26,23,25,24,28,29,30,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2;d3;s4d7;s5;d9s10;s7d12;s6;s9;s15d16;;;s18;s20;s21;s8d19;s16d18;d15s19;s19;s22;s10;;;s11;s12;s13;s17s18;s14s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s26;s26;s27;s27;s28;/rC:4.4966,-.2444,0;3.546,-.5551,0;5.2448,-.9079,0;10.1543,-1.7849,0;9.9567,-2.7652,0;;8.4544,-1.4371,0;0,1.0051,0;3.3416,-1.5393,0;5.0404,-1.8921,0;9.408,-1.1192,0;9.0031,-3.0831,0;4.0878,-2.2128,0;8.2471,-2.4207,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;-.2189,-3.8481,0;-.8053,-4.6582,0;-1.3917,-5.4682,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;3.2529,1.8757,0;-1.9781,-6.2782,0;6.3498,-3.0532,0;7.6147,-3.6856,0;6.9822,-1.7882,0;9.6099,-.1398,0;8.8055,-4.0634,0;3.8844,-3.1919,0;.0564,-2.0831,0;7.2984,-2.7369,0;4.5983,.2451,0;3.1734,-.2217,0;5.7194,-.7505,0;10.6287,-1.6268,0;10.3313,-3.0964,0;-.4327,-.2506,0;8.0813,-1.1043,0;-.4337,1.2538,0;-.6239,-3.5549,0;.1861,-4.1413,0;-1.2103,-4.365,0;-.4003,-4.9514,0;-1.7967,-5.175,0;-.9867,-5.7614,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.4754,-6.2268,0;-1.7739,-6.7346,0;6.2495,-3.543,0;
Duplicates	CHEMBL5195570_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p0.sdf