CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193975_t0 (2536535)

Formula C₂₂H₂₂F₄N₈O₂S

MW 538.53

InChIKey HUMLFHVOQQAUKN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 3.4984

PSA 144.3

MR 134.554

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.37536

PM7_Total_Energy_ev -7116.99061

PM7_Electronic_Energy_ev -59644.89977

PM7_Dipole_Debye 3.18708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 484.17

PM7_COSMO_Volue_cubic_ang 574.18

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 3.9521994468561825

OPENEYE_Name 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(7-fluoro-6-hydroxy-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone

SMILES c1cc(c(c2c1nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)Cn5c(nc(n5)C)C)F)O

Canonical_SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1nc2c([nH]1)c(F)c(cc2)O)C(F)(F)F

InChI 1/C22H22F4N8O2S/c1-10-8-32(6-7-33(10)15(36)9-34-12(3)27-11(2)31-34)20-18(30-21(37-20)22(24,25)26)19-28-13-4-5-14(35)16(23)17(13)29-19/h4-5,10,35H,6-9H2,1-3H3,(H,28,29)/f/h29H

InChI_3D 1S/C22H22F4N8O2S/c1-10-8-32(6-7-33(10)15(36)9-34-12(3)27-11(2)31-34)20-18(30-21(37-20)22(24,25)26)19-28-13-4-5-14(35)16(23)17(13)29-19/h4-5,10,35H,6-9H2,1-3H3,(H,28,29)/t10-/m1/s1

AuxInfo 1/1/N:20,18,19,1,2,14,15,16,21,17,10,11,3,5,13,6,4,7,9,8,12,22,33,34,35,36,25,23,27,24,26,29,30,28,32,31,37/E:(24,25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s7;;;;;;s14;;s16;s10;s11;s17;s13;s12;s3d9;s7d12;s10d11;d10;s4s9;s11s21s26;s8s14s16;s13s15s17;d13;s5;s6;s22;s22;s22;s8s12;s1;s2;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s32;/rC:.868,-.4979,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,1.5137,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;1.0142,6.3405,0;1.6781,4.8654,0;6.5784,.0016,0;4.3787,5.1223,0;4.3349,2.4646,0;4.0226,3.4199,0;5.9838,3.0036,0;5.6715,3.9589,0;.3417,7.0806,0;1.7855,3.8712,0;5.7085,4.9582,0;3.4001,5.3285,0;7.3875,-.5861,0;2.6938,-.3126,0;5.6255,-.307,0;.8092,5.3602,0;2.0096,6.4509,0;2.6938,1.3168,0;2.4216,5.5347,0;5.3139,2.2611,0;4.6894,4.1718,0;5.0465,5.8667,0;-.8675,1.5033,0;.868,2.5137,0;7.9752,.2229,0;6.7997,-1.3952,0;8.1965,-1.1738,0;6.5774,1.0061,0;.8677,-.9979,0;-.4327,-.2506,0;4.3192,1.9648,0;3.8399,2.3937,0;3.582,3.1836,0;3.7125,3.8122,0;6.4251,3.2387,0;6.2916,2.6095,0;6.1667,4.0284,0;.7118,7.4169,0;-.0284,6.7444,0;.0055,7.4507,0;1.2884,3.8175,0;2.2826,3.9249,0;1.8392,3.3741,0;5.2088,4.9767,0;6.2081,4.9398,0;5.727,5.4579,0;3.2971,4.8392,0;3.5032,5.8178,0;2.8483,1.7923,0;-1.2998,1.252,0;

Duplicates CHEMBL5193975_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t0.sdf

Formula	C₂₂H₂₂F₄N₈O₂S
MW	538.53
InChIKey	HUMLFHVOQQAUKN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	3.4984
PSA	144.3
MR	134.554
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.37536
PM7_Total_Energy_ev	-7116.99061
PM7_Electronic_Energy_ev	-59644.89977
PM7_Dipole_Debye	3.18708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	484.17
PM7_COSMO_Volue_cubic_ang	574.18
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	3.9521994468561825
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(7-fluoro-6-hydroxy-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1cc(c(c2c1nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)Cn5c(nc(n5)C)C)F)O
Canonical_SMILES	C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1nc2c([nH]1)c(F)c(cc2)O)C(F)(F)F
InChI	1/C22H22F4N8O2S/c1-10-8-32(6-7-33(10)15(36)9-34-12(3)27-11(2)31-34)20-18(30-21(37-20)22(24,25)26)19-28-13-4-5-14(35)16(23)17(13)29-19/h4-5,10,35H,6-9H2,1-3H3,(H,28,29)/f/h29H
InChI_3D	1S/C22H22F4N8O2S/c1-10-8-32(6-7-33(10)15(36)9-34-12(3)27-11(2)31-34)20-18(30-21(37-20)22(24,25)26)19-28-13-4-5-14(35)16(23)17(13)29-19/h4-5,10,35H,6-9H2,1-3H3,(H,28,29)/t10-/m1/s1
AuxInfo	1/1/N:20,18,19,1,2,14,15,16,21,17,10,11,3,5,13,6,4,7,9,8,12,22,33,34,35,36,25,23,27,24,26,29,30,28,32,31,37/E:(24,25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s7;;;;;;s14;;s16;s10;s11;s17;s13;s12;s3d9;s7d12;s10d11;d10;s4s9;s11s21s26;s8s14s16;s13s15s17;d13;s5;s6;s22;s22;s22;s8s12;s1;s2;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s32;/rC:.868,-.4979,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,1.5137,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;1.0142,6.3405,0;1.6781,4.8654,0;6.5784,.0016,0;4.3787,5.1223,0;4.3349,2.4646,0;4.0226,3.4199,0;5.9838,3.0036,0;5.6715,3.9589,0;.3417,7.0806,0;1.7855,3.8712,0;5.7085,4.9582,0;3.4001,5.3285,0;7.3875,-.5861,0;2.6938,-.3126,0;5.6255,-.307,0;.8092,5.3602,0;2.0096,6.4509,0;2.6938,1.3168,0;2.4216,5.5347,0;5.3139,2.2611,0;4.6894,4.1718,0;5.0465,5.8667,0;-.8675,1.5033,0;.868,2.5137,0;7.9752,.2229,0;6.7997,-1.3952,0;8.1965,-1.1738,0;6.5774,1.0061,0;.8677,-.9979,0;-.4327,-.2506,0;4.3192,1.9648,0;3.8399,2.3937,0;3.582,3.1836,0;3.7125,3.8122,0;6.4251,3.2387,0;6.2916,2.6095,0;6.1667,4.0284,0;.7118,7.4169,0;-.0284,6.7444,0;.0055,7.4507,0;1.2884,3.8175,0;2.2826,3.9249,0;1.8392,3.3741,0;5.2088,4.9767,0;6.2081,4.9398,0;5.727,5.4579,0;3.2971,4.8392,0;3.5032,5.8178,0;2.8483,1.7923,0;-1.2998,1.252,0;
Duplicates	CHEMBL5193975_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t0.sdf