CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193975_t1 (2536536)

Formula C₂₂H₂₂F₄N₈O₂S

MW 538.53

InChIKey HUMLFHVOQQAUKN-LBOYIXSDNA-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 -118.36127

PM7_Total_Energy_ev -7116.60614

PM7_Electronic_Energy_ev -59560.55682

PM7_Dipole_Debye 7.57296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.967

PM7_COSMO_Area_square_ang 482.58

PM7_COSMO_Volue_cubic_ang 574.42

PM7_Electron_Affinity_ev 1.967

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -5.5655

PM7_Electronigativity_ev 5.5655

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 4.303847471168543

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

SMILES c1cc(c(c2c1[nH]c(n2)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)ccc(c2F)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/h28H

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;s3s9;s7d12;s10d11;d10;s4d9;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;s23;s32;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;4.2858,-.5035,0;4.8746,.3048,0;3.2858,-.5036,0;.0311,6.0476,0;.6951,4.5724,0;5.8284,-1.0042,0;3.3956,4.8294,0;3.3518,2.1716,0;3.0395,3.127,0;5.0008,2.7106,0;4.6885,3.666,0;-.6413,6.7877,0;.8025,3.5782,0;4.7255,4.6653,0;2.4171,5.0355,0;6.6375,-1.592,0;2.6938,.311,0;4.8755,-1.3129,0;-.1738,5.0673,0;1.0266,6.1579,0;2.6938,-1.3184,0;1.4386,5.2417,0;4.3309,1.9681,0;3.7063,3.8789,0;4.0634,5.5737,0;-.8653,-1.507,0;.8674,-2.5037,0;7.2252,-.7829,0;6.0497,-2.401,0;7.4465,-2.1797,0;5.8274,.0002,0;.868,1.0079,0;-.4337,.2487,0;3.3362,1.6719,0;2.8569,2.1007,0;2.5989,2.8906,0;2.7295,3.5192,0;5.442,2.9457,0;5.3086,2.3166,0;5.1836,3.7355,0;-.2713,7.1239,0;-1.0114,6.4514,0;-.9776,7.1577,0;1.2996,3.6319,0;.3054,3.5245,0;.8562,3.0811,0;4.2258,4.6838,0;5.2251,4.6468,0;4.744,5.1649,0;2.5202,5.5248,0;2.314,4.5463,0;2.8483,.7865,0;-.8646,-2.007,0;

Duplicates CHEMBL5193975_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t1.sdf

Formula	C₂₂H₂₂F₄N₈O₂S
MW	538.53
InChIKey	HUMLFHVOQQAUKN-LBOYIXSDNA-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	-118.36127
PM7_Total_Energy_ev	-7116.60614
PM7_Electronic_Energy_ev	-59560.55682
PM7_Dipole_Debye	7.57296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.967
PM7_COSMO_Area_square_ang	482.58
PM7_COSMO_Volue_cubic_ang	574.42
PM7_Electron_Affinity_ev	1.967
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-5.5655
PM7_Electronigativity_ev	5.5655
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	4.303847471168543
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(4-fluoro-5-hydroxy-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1cc(c(c2c1[nH]c(n2)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)ccc(c2F)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/h28H
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;s3s9;s7d12;s10d11;d10;s4d9;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;s23;s32;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;4.2858,-.5035,0;4.8746,.3048,0;3.2858,-.5036,0;.0311,6.0476,0;.6951,4.5724,0;5.8284,-1.0042,0;3.3956,4.8294,0;3.3518,2.1716,0;3.0395,3.127,0;5.0008,2.7106,0;4.6885,3.666,0;-.6413,6.7877,0;.8025,3.5782,0;4.7255,4.6653,0;2.4171,5.0355,0;6.6375,-1.592,0;2.6938,.311,0;4.8755,-1.3129,0;-.1738,5.0673,0;1.0266,6.1579,0;2.6938,-1.3184,0;1.4386,5.2417,0;4.3309,1.9681,0;3.7063,3.8789,0;4.0634,5.5737,0;-.8653,-1.507,0;.8674,-2.5037,0;7.2252,-.7829,0;6.0497,-2.401,0;7.4465,-2.1797,0;5.8274,.0002,0;.868,1.0079,0;-.4337,.2487,0;3.3362,1.6719,0;2.8569,2.1007,0;2.5989,2.8906,0;2.7295,3.5192,0;5.442,2.9457,0;5.3086,2.3166,0;5.1836,3.7355,0;-.2713,7.1239,0;-1.0114,6.4514,0;-.9776,7.1577,0;1.2996,3.6319,0;.3054,3.5245,0;.8562,3.0811,0;4.2258,4.6838,0;5.2251,4.6468,0;4.744,5.1649,0;2.5202,5.5248,0;2.314,4.5463,0;2.8483,.7865,0;-.8646,-2.007,0;
Duplicates	CHEMBL5193975_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193975_t1.sdf