CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194721_p7 (2537356)

Formula C₂₃H₂₁F₂N₈O₂S

MW 511.53

InChIKey QFKVEVOGGCTCKS-KPGKZBLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.25

logP 3.8072

PSA 159.54

MR 133.242

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.26628

PM7_Total_Energy_ev -6286.41587

PM7_Electronic_Energy_ev -49438.39906

PM7_Dipole_Debye 21.53058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.942

PM7_LUMO_Energy_ev -4.371

PM7_COSMO_Area_square_ang 499.21

PM7_COSMO_Volue_cubic_ang 553.19

PM7_Electron_Affinity_ev 4.371

PM7_Ionization_Energy_ev 10.942

PM7_Energy_Gap_ev 6.571

PM7_Global_Hardness_ev 3.2855

PM7_Global_Softness_ev 0.3043676761527926

PM7_Chemical_Potential_ev -7.6565

PM7_Electronigativity_ev 7.6565

PM7_Back_Donation_Energy_ev -0.821375

PM7_Electrophilicity_ev 8.921319776289758

OPENEYE_Name (2~{S},4~{S})-4-[4-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]triazol-1-yl]-~{N}-(3,4-difluorophenyl)pyrrolidin-1-ium-2-carboxamide

SMILES c1cc(nc2c1nc(s2)NC(=O)C3CC3)c4cn(nn4)C5CC([NH2+]C5)C(=O)Nc6ccc(c(c6)F)F

Canonical_SMILES O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(n1)sc(n2)NC(=O)C1CC1)Nc1ccc(c(c1)F)F

InChI 1/C23H20F2N8O2S/c24-14-4-3-12(7-15(14)25)27-21(35)18-8-13(9-26-18)33-10-19(31-32-33)16-5-6-17-22(28-16)36-23(29-17)30-20(34)11-1-2-11/h3-7,10-11,13,18,26H,1-2,8-9H2,(H,27,35)(H,29,30,34)/p+1/fC23H21F2N8O2S/h26-27,30H/q+1

InChI_3D 1S/C23H20F2N8O2S/c24-14-4-3-12(7-15(14)25)27-21(35)18-8-13(9-26-18)33-10-19(31-32-33)16-5-6-17-22(28-16)36-23(29-17)30-20(34)11-1-2-11/h3-7,10-11,13,18,26H,1-2,8-9H2,(H,27,35)(H,29,30,34)/p+1/t13-,18-/m0/s1

AuxInfo 1/1/N:17,18,2,3,4,1,5,19,20,6,21,8,23,9,10,11,7,22,12,15,16,13,14,34,35,29,30,25,24,31,26,27,28,32,33,36/E:(1,2)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s3;s5d9;s4;d6s11;d7;;;;;s17;;;s15s17s18;s16s19;s19s20;s7d14;d11s13;s12;d26;s6s23s27;s20s22;s8s16;s14s15;d15;d16;s9;s10;s13s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s29;s30;s31;s29;/rC:.868,-.4978,0;-9.6743,.8796,0;-10.4159,.2087,0;;-8.5065,-.4036,0;-1.7803,1.095,0;1.736,-.0012,0;-8.7207,.5785,0;-10.2016,-.7734,0;-9.2458,-1.0846,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-7.029,.9501,0;5.9604,2.355,0;6.7267,1.7126,0;-5.1449,1.3238,0;-4.1997,2.6418,0;5.7857,1.3685,0;-5.7365,2.1299,0;-4.1947,1.6403,0;2.6938,-.3125,0;.868,1.5138,0;-.9764,2.4988,0;-1.9565,2.7052,0;-2.4554,1.8333,0;-5.1573,2.9456,0;-7.9822,1.2526,0;4.2858,.5024,0;4.2857,2.2344,0;-6.8145,-.0266,0;-10.9431,-1.4444,0;-9.0327,-2.0616,0;2.6938,1.3169,0;.8677,-.9978,0;-9.7809,1.3681,0;-10.892,.3613,0;-.4327,-.2506,0;-8.0297,-.5542,0;-1.882,.6055,0;6.2104,2.788,0;5.4906,2.5262,0;6.9772,1.2798,0;7.1095,2.0342,0;-4.9386,.8683,0;-5.5765,1.0713,0;-4.0989,3.1316,0;-3.7022,2.5924,0;5.873,.8761,0;-6.111,2.4612,0;-4.0876,1.1519,0;-5.5927,3.1914,0;-8.0894,1.741,0;4.5358,.0694,0;-4.9577,3.404,0;

Duplicates CHEMBL5194721_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194721_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194721_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194721_p7.sdf

Formula	C₂₃H₂₁F₂N₈O₂S
MW	511.53
InChIKey	QFKVEVOGGCTCKS-KPGKZBLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.25
logP	3.8072
PSA	159.54
MR	133.242
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.26628
PM7_Total_Energy_ev	-6286.41587
PM7_Electronic_Energy_ev	-49438.39906
PM7_Dipole_Debye	21.53058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.942
PM7_LUMO_Energy_ev	-4.371
PM7_COSMO_Area_square_ang	499.21
PM7_COSMO_Volue_cubic_ang	553.19
PM7_Electron_Affinity_ev	4.371
PM7_Ionization_Energy_ev	10.942
PM7_Energy_Gap_ev	6.571
PM7_Global_Hardness_ev	3.2855
PM7_Global_Softness_ev	0.3043676761527926
PM7_Chemical_Potential_ev	-7.6565
PM7_Electronigativity_ev	7.6565
PM7_Back_Donation_Energy_ev	-0.821375
PM7_Electrophilicity_ev	8.921319776289758
OPENEYE_Name	(2~{S},4~{S})-4-[4-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]triazol-1-yl]-~{N}-(3,4-difluorophenyl)pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(nc2c1nc(s2)NC(=O)C3CC3)c4cn(nn4)C5CC([NH2+]C5)C(=O)Nc6ccc(c(c6)F)F
Canonical_SMILES	O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(n1)sc(n2)NC(=O)C1CC1)Nc1ccc(c(c1)F)F
InChI	1/C23H20F2N8O2S/c24-14-4-3-12(7-15(14)25)27-21(35)18-8-13(9-26-18)33-10-19(31-32-33)16-5-6-17-22(28-16)36-23(29-17)30-20(34)11-1-2-11/h3-7,10-11,13,18,26H,1-2,8-9H2,(H,27,35)(H,29,30,34)/p+1/fC23H21F2N8O2S/h26-27,30H/q+1
InChI_3D	1S/C23H20F2N8O2S/c24-14-4-3-12(7-15(14)25)27-21(35)18-8-13(9-26-18)33-10-19(31-32-33)16-5-6-17-22(28-16)36-23(29-17)30-20(34)11-1-2-11/h3-7,10-11,13,18,26H,1-2,8-9H2,(H,27,35)(H,29,30,34)/p+1/t13-,18-/m0/s1
AuxInfo	1/1/N:17,18,2,3,4,1,5,19,20,6,21,8,23,9,10,11,7,22,12,15,16,13,14,34,35,29,30,25,24,31,26,27,28,32,33,36/E:(1,2)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s3;s5d9;s4;d6s11;d7;;;;;s17;;;s15s17s18;s16s19;s19s20;s7d14;d11s13;s12;d26;s6s23s27;s20s22;s8s16;s14s15;d15;d16;s9;s10;s13s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s29;s30;s31;s29;/rC:.868,-.4978,0;-9.6743,.8796,0;-10.4159,.2087,0;;-8.5065,-.4036,0;-1.7803,1.095,0;1.736,-.0012,0;-8.7207,.5785,0;-10.2016,-.7734,0;-9.2458,-1.0846,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-7.029,.9501,0;5.9604,2.355,0;6.7267,1.7126,0;-5.1449,1.3238,0;-4.1997,2.6418,0;5.7857,1.3685,0;-5.7365,2.1299,0;-4.1947,1.6403,0;2.6938,-.3125,0;.868,1.5138,0;-.9764,2.4988,0;-1.9565,2.7052,0;-2.4554,1.8333,0;-5.1573,2.9456,0;-7.9822,1.2526,0;4.2858,.5024,0;4.2857,2.2344,0;-6.8145,-.0266,0;-10.9431,-1.4444,0;-9.0327,-2.0616,0;2.6938,1.3169,0;.8677,-.9978,0;-9.7809,1.3681,0;-10.892,.3613,0;-.4327,-.2506,0;-8.0297,-.5542,0;-1.882,.6055,0;6.2104,2.788,0;5.4906,2.5262,0;6.9772,1.2798,0;7.1095,2.0342,0;-4.9386,.8683,0;-5.5765,1.0713,0;-4.0989,3.1316,0;-3.7022,2.5924,0;5.873,.8761,0;-6.111,2.4612,0;-4.0876,1.1519,0;-5.5927,3.1914,0;-8.0894,1.741,0;4.5358,.0694,0;-4.9577,3.404,0;
Duplicates	CHEMBL5194721_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194721_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194721_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194721_p7.sdf