CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194638 (2537265)

Formula C₂₉H₂₇F₃N₁₀O₂S₂

MW 668.72

InChIKey BGZTVMRSKUPCTK-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.32

logP 5.4516

PSA 199.33

MR 171.202

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.02408

PM7_Total_Energy_ev -8126.51887

PM7_Electronic_Energy_ev -70914.74036

PM7_Dipole_Debye 8.73134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -1.745

PM7_COSMO_Area_square_ang 627.28

PM7_COSMO_Volue_cubic_ang 728

PM7_Electron_Affinity_ev 1.745

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 6.854

PM7_Global_Hardness_ev 3.427

PM7_Global_Softness_ev 0.29180040852057193

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -0.85675

PM7_Electrophilicity_ev 3.9027697694776773

OPENEYE_Name ~{N}-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]amino]-1-piperidyl]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxamide

SMILES c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)c5nccn5Cc6ccc(cc6)C(F)(F)F

Canonical_SMILES O=C(Nc1nnc(s1)NC1CCN(CC1)c1nnc(s1)NC(=O)c1nccn1Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1

InChI 1/C29H27F3N10O2S2/c30-29(31,32)20-8-6-19(7-9-20)17-42-15-12-33-23(42)24(44)36-27-39-40-28(46-27)41-13-10-21(11-14-41)34-25-37-38-26(45-25)35-22(43)16-18-4-2-1-3-5-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,34,37)(H,35,38,43)(H,36,39,44)/f/h34-36H

InChI_3D 1S/C29H27F3N10O2S2/c30-29(31,32)20-8-6-19(7-9-20)17-42-15-12-33-23(42)24(44)36-27-39-40-28(46-27)41-13-10-21(11-14-41)34-25-37-38-26(45-25)35-22(43)16-18-4-2-1-3-5-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,34,37)(H,35,38,43)(H,36,39,44)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,22,23,10,24,25,11,27,28,12,13,14,26,21,15,20,19,18,17,16,29,42,43,44,30,39,38,37,34,33,32,31,36,35,41,40,46,45/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(30,31,32)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;;;;;;s15;;;;s22;s23;s22s23;s12s21;s13;s14;s10d15;d16;d17s31;d18;d19s33;s11s15s28;s16s24s25;s17s20;s18s21;s19s26;d20;d21;s29;s29;s29;s16s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s37;s38;s39;/rC:3.0592,-8.9645,0;2.0888,-8.7227,0;3.7579,-8.2491,0;1.8144,-7.7557,0;3.4835,-7.2821,0;4.4439,5.5869,0;3.0451,4.5606,0;5.0386,4.7765,0;3.6397,3.7501,0;1.7606,8.6281,0;2.5699,8.0407,0;2.5104,-7.0305,0;3.4502,5.4749,0;4.6395,3.8539,0;1.2626,7.0846,0;0,3.0104,0;.4984,4.5516,0;.7219,-3.8998,0;.7807,-2.281,0;.6763,6.2745,0;1.9645,-5.1064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2374,-6.0684,0;2.8586,6.2811,0;5.231,3.0477,0;.9523,8.0369,0;-.8097,3.5999,0;-.5015,4.5528,0;-.218,-3.5536,0;-.1816,-2.5528,0;2.2671,7.0874,0;0,2.0104,0;1.0847,5.3617,0;.9949,-4.8618,0;1.1236,-1.3417,0;-.3184,6.3772,0;2.6611,-4.389,0;6.0373,3.6392,0;4.4247,2.4561,0;5.8226,2.2414,0;.8121,3.6017,0;1.3418,-3.1092,0;3.1956,-9.4455,0;1.741,-9.0819,0;4.2426,-8.3721,0;1.3293,-7.6348,0;3.8329,-6.9244,0;4.6445,6.0449,0;2.548,4.5067,0;5.5354,4.8325,0;3.4371,3.293,0;1.7597,9.1281,0;3.0449,8.1969,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.7564,-6.2049,0;2.7184,-5.9319,0;2.4555,5.9853,0;3.2618,6.5769,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;

Duplicates CHEMBL5194638

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194638.sdf

Formula	C₂₉H₂₇F₃N₁₀O₂S₂
MW	668.72
InChIKey	BGZTVMRSKUPCTK-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.32
logP	5.4516
PSA	199.33
MR	171.202
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.02408
PM7_Total_Energy_ev	-8126.51887
PM7_Electronic_Energy_ev	-70914.74036
PM7_Dipole_Debye	8.73134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-1.745
PM7_COSMO_Area_square_ang	627.28
PM7_COSMO_Volue_cubic_ang	728
PM7_Electron_Affinity_ev	1.745
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	6.854
PM7_Global_Hardness_ev	3.427
PM7_Global_Softness_ev	0.29180040852057193
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-0.85675
PM7_Electrophilicity_ev	3.9027697694776773
OPENEYE_Name	~{N}-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]amino]-1-piperidyl]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxamide
SMILES	c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)c5nccn5Cc6ccc(cc6)C(F)(F)F
Canonical_SMILES	O=C(Nc1nnc(s1)NC1CCN(CC1)c1nnc(s1)NC(=O)c1nccn1Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1
InChI	1/C29H27F3N10O2S2/c30-29(31,32)20-8-6-19(7-9-20)17-42-15-12-33-23(42)24(44)36-27-39-40-28(46-27)41-13-10-21(11-14-41)34-25-37-38-26(45-25)35-22(43)16-18-4-2-1-3-5-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,34,37)(H,35,38,43)(H,36,39,44)/f/h34-36H
InChI_3D	1S/C29H27F3N10O2S2/c30-29(31,32)20-8-6-19(7-9-20)17-42-15-12-33-23(42)24(44)36-27-39-40-28(46-27)41-13-10-21(11-14-41)34-25-37-38-26(45-25)35-22(43)16-18-4-2-1-3-5-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,34,37)(H,35,38,43)(H,36,39,44)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,22,23,10,24,25,11,27,28,12,13,14,26,21,15,20,19,18,17,16,29,42,43,44,30,39,38,37,34,33,32,31,36,35,41,40,46,45/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(30,31,32)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;;;;;;s15;;;;s22;s23;s22s23;s12s21;s13;s14;s10d15;d16;d17s31;d18;d19s33;s11s15s28;s16s24s25;s17s20;s18s21;s19s26;d20;d21;s29;s29;s29;s16s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s37;s38;s39;/rC:3.0592,-8.9645,0;2.0888,-8.7227,0;3.7579,-8.2491,0;1.8144,-7.7557,0;3.4835,-7.2821,0;4.4439,5.5869,0;3.0451,4.5606,0;5.0386,4.7765,0;3.6397,3.7501,0;1.7606,8.6281,0;2.5699,8.0407,0;2.5104,-7.0305,0;3.4502,5.4749,0;4.6395,3.8539,0;1.2626,7.0846,0;0,3.0104,0;.4984,4.5516,0;.7219,-3.8998,0;.7807,-2.281,0;.6763,6.2745,0;1.9645,-5.1064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2374,-6.0684,0;2.8586,6.2811,0;5.231,3.0477,0;.9523,8.0369,0;-.8097,3.5999,0;-.5015,4.5528,0;-.218,-3.5536,0;-.1816,-2.5528,0;2.2671,7.0874,0;0,2.0104,0;1.0847,5.3617,0;.9949,-4.8618,0;1.1236,-1.3417,0;-.3184,6.3772,0;2.6611,-4.389,0;6.0373,3.6392,0;4.4247,2.4561,0;5.8226,2.2414,0;.8121,3.6017,0;1.3418,-3.1092,0;3.1956,-9.4455,0;1.741,-9.0819,0;4.2426,-8.3721,0;1.3293,-7.6348,0;3.8329,-6.9244,0;4.6445,6.0449,0;2.548,4.5067,0;5.5354,4.8325,0;3.4371,3.293,0;1.7597,9.1281,0;3.0449,8.1969,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.7564,-6.2049,0;2.7184,-5.9319,0;2.4555,5.9853,0;3.2618,6.5769,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5194638
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194638.sdf