CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199798 (2542791)

Formula C₃₁H₃₂F₃N₁₁O₃S₂

MW 727.79

InChIKey YESMYIXLAAYNEK-RFRUAJOMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 14

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.72

logP 5.3106

PSA 221.45

MR 184.281

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.52188

PM7_Total_Energy_ev -8919.83412

PM7_Electronic_Energy_ev -88983.60626

PM7_Dipole_Debye 8.1354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -1.68

PM7_COSMO_Area_square_ang 644.53

PM7_COSMO_Volue_cubic_ang 809.3

PM7_Electron_Affinity_ev 1.68

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 6.681

PM7_Global_Hardness_ev 3.3405

PM7_Global_Softness_ev 0.299356383774884

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.835125

PM7_Electrophilicity_ev 3.772701728783116

OPENEYE_Name ~{N}-[5-[4-[[5-[[(2~{S})-2-methoxy-2-phenyl-acetyl]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)C(C(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)CCc5cn(nn5)Cc6ccc(cc6)C(F)(F)F)OC

Canonical_SMILES CO[C@H](C(=O)Nc1nnc(s1)NC1CCN(CC1)c1nnc(s1)NC(=O)CCc1nnn(c1)Cc1ccc(cc1)C(F)(F)F)c1ccccc1

InChI 1/C31H32F3N11O3S2/c1-48-25(20-5-3-2-4-6-20)26(47)37-29-40-39-27(49-29)35-22-13-15-44(16-14-22)30-42-41-28(50-30)36-24(46)12-11-23-18-45(43-38-23)17-19-7-9-21(10-8-19)31(32,33)34/h2-10,18,22,25H,11-17H2,1H3,(H,35,39)(H,36,41,46)(H,37,40,47)/f/h35-37H

InChI_3D 1S/C31H32F3N11O3S2/c1-48-25(20-5-3-2-4-6-20)26(47)37-29-40-39-27(49-29)35-22-13-15-44(16-14-22)30-42-41-28(50-30)36-24(46)12-11-23-18-45(43-38-23)17-19-7-9-21(10-8-19)31(32,33)34/h2-10,18,22,25H,11-17H2,1H3,(H,35,39)(H,36,41,46)(H,37,40,47)/t25-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,9,28,29,21,22,23,24,27,10,11,12,13,25,14,19,30,20,18,16,17,15,31,46,47,48,42,40,41,32,36,35,34,33,37,39,38,43,44,45,50,49/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(32,33,34)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;s8d9;d10;;;;;;;;;s21;s22;s21s22;;s11;s14;s19s28;s12s20;s13;s14;d15;d16s33;d17;d18s35;d32;s10s27s37;s15s23s24;s16s19;s17s20;s18s25;d19;d20;s26s30;s31;s31;s31;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s40;s41;s42;/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;2.9219,12.2489,0;2.5104,-7.0305,0;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;.6763,6.2745,0;1.9645,-5.1064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.3134,-6.6144,0;2.9266,11.2489,0;1.8489,7.8947,0;1.2626,7.0846,0;2.2374,-6.0684,0;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;-.3184,6.3772,0;2.6611,-4.389,0;1.2754,-6.3414,0;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;.4499,-7.0954,0;.1769,-6.1333,0;-.1676,-6.7508,0;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;2.7184,-5.9319,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;

Duplicates CHEMBL5199798

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199798.sdf

Formula	C₃₁H₃₂F₃N₁₁O₃S₂
MW	727.79
InChIKey	YESMYIXLAAYNEK-RFRUAJOMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	14
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.72
logP	5.3106
PSA	221.45
MR	184.281
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.52188
PM7_Total_Energy_ev	-8919.83412
PM7_Electronic_Energy_ev	-88983.60626
PM7_Dipole_Debye	8.1354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-1.68
PM7_COSMO_Area_square_ang	644.53
PM7_COSMO_Volue_cubic_ang	809.3
PM7_Electron_Affinity_ev	1.68
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	6.681
PM7_Global_Hardness_ev	3.3405
PM7_Global_Softness_ev	0.299356383774884
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.835125
PM7_Electrophilicity_ev	3.772701728783116
OPENEYE_Name	~{N}-[5-[4-[[5-[[(2~{S})-2-methoxy-2-phenyl-acetyl]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)C(C(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)CCc5cn(nn5)Cc6ccc(cc6)C(F)(F)F)OC
Canonical_SMILES	CO[C@H](C(=O)Nc1nnc(s1)NC1CCN(CC1)c1nnc(s1)NC(=O)CCc1nnn(c1)Cc1ccc(cc1)C(F)(F)F)c1ccccc1
InChI	1/C31H32F3N11O3S2/c1-48-25(20-5-3-2-4-6-20)26(47)37-29-40-39-27(49-29)35-22-13-15-44(16-14-22)30-42-41-28(50-30)36-24(46)12-11-23-18-45(43-38-23)17-19-7-9-21(10-8-19)31(32,33)34/h2-10,18,22,25H,11-17H2,1H3,(H,35,39)(H,36,41,46)(H,37,40,47)/f/h35-37H
InChI_3D	1S/C31H32F3N11O3S2/c1-48-25(20-5-3-2-4-6-20)26(47)37-29-40-39-27(49-29)35-22-13-15-44(16-14-22)30-42-41-28(50-30)36-24(46)12-11-23-18-45(43-38-23)17-19-7-9-21(10-8-19)31(32,33)34/h2-10,18,22,25H,11-17H2,1H3,(H,35,39)(H,36,41,46)(H,37,40,47)/t25-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,9,28,29,21,22,23,24,27,10,11,12,13,25,14,19,30,20,18,16,17,15,31,46,47,48,42,40,41,32,36,35,34,33,37,39,38,43,44,45,50,49/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(32,33,34)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;s8d9;d10;;;;;;;;;s21;s22;s21s22;;s11;s14;s19s28;s12s20;s13;s14;d15;d16s33;d17;d18s35;d32;s10s27s37;s15s23s24;s16s19;s17s20;s18s25;d19;d20;s26s30;s31;s31;s31;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s40;s41;s42;/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;2.9219,12.2489,0;2.5104,-7.0305,0;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;.6763,6.2745,0;1.9645,-5.1064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.3134,-6.6144,0;2.9266,11.2489,0;1.8489,7.8947,0;1.2626,7.0846,0;2.2374,-6.0684,0;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;-.3184,6.3772,0;2.6611,-4.389,0;1.2754,-6.3414,0;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;.4499,-7.0954,0;.1769,-6.1333,0;-.1676,-6.7508,0;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;2.7184,-5.9319,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5199798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199798.sdf