CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185488 (2527277)

Formula C₃₀H₃₀F₃N₁₁O₂S₂

MW 697.76

InChIKey MLJFKTUKLOQRCF-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.93

logP 5.1656

PSA 212.22

MR 178.389

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.58788

PM7_Total_Energy_ev -8475.40116

PM7_Electronic_Energy_ev -83009.11555

PM7_Dipole_Debye 9.55643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -1.677

PM7_COSMO_Area_square_ang 618.38

PM7_COSMO_Volue_cubic_ang 775.97

PM7_Electron_Affinity_ev 1.677

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 6.683

PM7_Global_Hardness_ev 3.3415

PM7_Global_Softness_ev 0.2992667963489451

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.835375

PM7_Electrophilicity_ev 3.768568345054616

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

SMILES c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)CCc5cn(nn5)Cc6ccc(cc6)C(F)(F)F

Canonical_SMILES O=C(Nc1nnc(s1)N1CCC(CC1)Nc1nnc(s1)NC(=O)Cc1ccccc1)CCc1nnn(c1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C30H30F3N11O2S2/c31-30(32,33)21-8-6-20(7-9-21)17-44-18-23(37-42-44)10-11-24(45)35-28-40-41-29(48-28)43-14-12-22(13-15-43)34-26-38-39-27(47-26)36-25(46)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2,(H,34,38)(H,35,40,45)(H,36,39,46)/f/h34-36H

InChI_3D 1S/C30H30F3N11O2S2/c31-30(32,33)21-8-6-20(7-9-21)17-44-18-23(37-42-44)10-11-24(45)35-28-40-41-29(48-28)43-14-12-22(13-15-43)34-26-38-39-27(47-26)36-25(46)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2,(H,34,38)(H,35,40,45)(H,36,39,46)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,28,29,21,22,23,24,26,27,10,11,12,13,25,14,20,19,18,17,16,15,30,44,45,46,41,39,40,31,35,34,33,32,36,38,37,43,42,48,47/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32,33)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;;;;;;;s21;s22;s21s22;s11s19;s12;s14;s20s28;s13;s14;d15;d16s32;d17;d18s34;d31;s10s27s36;s15s23s24;s16s20;s17s19;s18s25;d19;d20;s30;s30;s30;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s39;s40;s41;/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;2.0521,12.7423,0;3.7871,12.7504,0;2.0474,13.7475,0;3.7824,13.7556,0;2.1258,9.6556,0;2.5104,-7.0305,0;2.9219,12.2489,0;2.9126,14.2593,0;2.4353,8.7048,0;0,3.0104,0;.4984,4.5516,0;.7219,-3.8998,0;.7807,-2.281,0;1.9645,-5.1064,0;.6763,6.2745,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2374,-6.0684,0;2.9266,11.2489,0;1.8489,7.8947,0;1.2626,7.0846,0;2.9079,15.2593,0;3.4368,8.7079,0;-.8097,3.5999,0;-.5015,4.5528,0;-.218,-3.5536,0;-.1816,-2.5528,0;3.7456,9.6607,0;2.9312,10.2489,0;0,2.0104,0;1.0847,5.3617,0;.9949,-4.8618,0;1.1236,-1.3417,0;2.6611,-4.389,0;-.3184,6.3772,0;1.9079,15.2546,0;3.9079,15.2639,0;2.9033,16.2592,0;.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;1.6206,12.4897,0;4.2209,12.5018,0;1.6125,13.9942,0;4.215,14.0063,0;1.6497,9.8084,0;-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;3.4266,11.2512,0;2.4266,11.2466,0;2.254,7.6015,0;1.4439,8.1878,0;.8576,7.3777,0;1.6677,6.7914,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;

Duplicates CHEMBL5185488

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185488.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185488.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185488.sdf

Formula	C₃₀H₃₀F₃N₁₁O₂S₂
MW	697.76
InChIKey	MLJFKTUKLOQRCF-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.93
logP	5.1656
PSA	212.22
MR	178.389
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.58788
PM7_Total_Energy_ev	-8475.40116
PM7_Electronic_Energy_ev	-83009.11555
PM7_Dipole_Debye	9.55643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-1.677
PM7_COSMO_Area_square_ang	618.38
PM7_COSMO_Volue_cubic_ang	775.97
PM7_Electron_Affinity_ev	1.677
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	6.683
PM7_Global_Hardness_ev	3.3415
PM7_Global_Softness_ev	0.2992667963489451
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.835375
PM7_Electrophilicity_ev	3.768568345054616
OPENEYE_Name	~{N}-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]amino]-1-piperidyl]-1,3,4-thiadiazol-2-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide
SMILES	c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)CCc5cn(nn5)Cc6ccc(cc6)C(F)(F)F
Canonical_SMILES	O=C(Nc1nnc(s1)N1CCC(CC1)Nc1nnc(s1)NC(=O)Cc1ccccc1)CCc1nnn(c1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C30H30F3N11O2S2/c31-30(32,33)21-8-6-20(7-9-21)17-44-18-23(37-42-44)10-11-24(45)35-28-40-41-29(48-28)43-14-12-22(13-15-43)34-26-38-39-27(47-26)36-25(46)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2,(H,34,38)(H,35,40,45)(H,36,39,46)/f/h34-36H
InChI_3D	1S/C30H30F3N11O2S2/c31-30(32,33)21-8-6-20(7-9-21)17-44-18-23(37-42-44)10-11-24(45)35-28-40-41-29(48-28)43-14-12-22(13-15-43)34-26-38-39-27(47-26)36-25(46)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2,(H,34,38)(H,35,40,45)(H,36,39,46)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,28,29,21,22,23,24,26,27,10,11,12,13,25,14,20,19,18,17,16,15,30,44,45,46,41,39,40,31,35,34,33,32,36,38,37,43,42,48,47/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32,33)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;;;;;;;s21;s22;s21s22;s11s19;s12;s14;s20s28;s13;s14;d15;d16s32;d17;d18s34;d31;s10s27s36;s15s23s24;s16s20;s17s19;s18s25;d19;d20;s30;s30;s30;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s39;s40;s41;/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;2.0521,12.7423,0;3.7871,12.7504,0;2.0474,13.7475,0;3.7824,13.7556,0;2.1258,9.6556,0;2.5104,-7.0305,0;2.9219,12.2489,0;2.9126,14.2593,0;2.4353,8.7048,0;0,3.0104,0;.4984,4.5516,0;.7219,-3.8998,0;.7807,-2.281,0;1.9645,-5.1064,0;.6763,6.2745,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2374,-6.0684,0;2.9266,11.2489,0;1.8489,7.8947,0;1.2626,7.0846,0;2.9079,15.2593,0;3.4368,8.7079,0;-.8097,3.5999,0;-.5015,4.5528,0;-.218,-3.5536,0;-.1816,-2.5528,0;3.7456,9.6607,0;2.9312,10.2489,0;0,2.0104,0;1.0847,5.3617,0;.9949,-4.8618,0;1.1236,-1.3417,0;2.6611,-4.389,0;-.3184,6.3772,0;1.9079,15.2546,0;3.9079,15.2639,0;2.9033,16.2592,0;.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;1.6206,12.4897,0;4.2209,12.5018,0;1.6125,13.9942,0;4.215,14.0063,0;1.6497,9.8084,0;-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;3.4266,11.2512,0;2.4266,11.2466,0;2.254,7.6015,0;1.4439,8.1878,0;.8576,7.3777,0;1.6677,6.7914,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5185488
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185488.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185488.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185488.sdf