CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195570_p7 (2538301)

Formula C₂₂H₂₀F₃N₆O₂S₂

MW 521.56

InChIKey NEZWQTPIFLCMQJ-FHKLKDHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.28

logP 4.9769

PSA 175.12

MR 128.513

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.83213

PM7_Total_Energy_ev -6422.55612

PM7_Electronic_Energy_ev -56651.71915

PM7_Dipole_Debye 31.31723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.35

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 438.29

PM7_COSMO_Volue_cubic_ang 559.03

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 11.35

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -7.5245

PM7_Electronigativity_ev 7.5245

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 7.400091523983793

OPENEYE_Name 3-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluoro-phenyl]thiazol-2-yl]propylammonium

SMILES c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)CCC[NH3+])c4ccnc(n4)N

Canonical_SMILES [NH3+]CCCc1nc(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)/p+1/fC22H20F3N6O2S2/h26H,27H2/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFFFSSHHHHHHHHHHHHHHHHHHHH/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;s27;/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;.1861,-4.1413,0;-.6239,-3.5549,0;-.4003,-4.9514,0;-1.2103,-4.365,0;-.9867,-5.7614,0;-1.7967,-5.175,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.5731,-6.5714,0;-2.3831,-5.985,0;6.2495,-3.543,0;-2.2713,-6.6832,0;

Duplicates CHEMBL5195570_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p7.sdf

Formula	C₂₂H₂₀F₃N₆O₂S₂
MW	521.56
InChIKey	NEZWQTPIFLCMQJ-FHKLKDHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.28
logP	4.9769
PSA	175.12
MR	128.513
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.83213
PM7_Total_Energy_ev	-6422.55612
PM7_Electronic_Energy_ev	-56651.71915
PM7_Dipole_Debye	31.31723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.35
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	438.29
PM7_COSMO_Volue_cubic_ang	559.03
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	11.35
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-7.5245
PM7_Electronigativity_ev	7.5245
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	7.400091523983793
OPENEYE_Name	3-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluoro-phenyl]thiazol-2-yl]propylammonium
SMILES	c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)CCC[NH3+])c4ccnc(n4)N
Canonical_SMILES	[NH3+]CCCc1nc(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)/p+1/fC22H20F3N6O2S2/h26H,27H2/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFFFSSHHHHHHHHHHHHHHHHHHHH/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;s27;/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;.1861,-4.1413,0;-.6239,-3.5549,0;-.4003,-4.9514,0;-1.2103,-4.365,0;-.9867,-5.7614,0;-1.7967,-5.175,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.5731,-6.5714,0;-2.3831,-5.985,0;6.2495,-3.543,0;-2.2713,-6.6832,0;
Duplicates	CHEMBL5195570_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195570_p7.sdf