CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194100 (2536675)

Formula C₃₀H₂₉F₃N₁₂O₂S

MW 678.7

InChIKey IKYUCWXRDPEMHZ-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 14

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.18

logP 4.109

PSA 196.87

MR 173.5

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.39148

PM7_Total_Energy_ev -8471.54178

PM7_Electronic_Energy_ev -85428.5322

PM7_Dipole_Debye 5.21898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 585.9

PM7_COSMO_Volue_cubic_ang 758.24

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 6.694

PM7_Global_Hardness_ev 3.347

PM7_Global_Softness_ev 0.2987750224081267

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -0.83675

PM7_Electrophilicity_ev 3.582403495667762

OPENEYE_Name ~{N}-[6-[(3~{R})-3-[[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide

SMILES c1ccnc(c1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4ccc(nn4)NC(=O)CCc5cn(nn5)Cc6ccc(cc6)C(F)(F)F

Canonical_SMILES O=C(Nc1ccc(nn1)N1CC[C@H](C1)Nc1nnc(s1)NC(=O)Cc1ccccn1)CCc1nnn(c1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C30H29F3N12O2S/c31-30(32,33)20-6-4-19(5-7-20)16-45-18-23(38-43-45)8-11-26(46)36-24-9-10-25(40-39-24)44-14-12-22(17-44)35-28-41-42-29(48-28)37-27(47)15-21-3-1-2-13-34-21/h1-7,9-10,13,18,22H,8,11-12,14-17H2,(H,35,41)(H,36,39,46)(H,37,42,47)/f/h35-37H

InChI_3D 1S/C30H29F3N12O2S/c31-30(32,33)20-6-4-19(5-7-20)16-45-18-23(38-43-45)8-11-26(46)36-24-9-10-25(40-39-24)44-14-12-22(17-44)35-28-41-42-29(48-28)37-27(47)15-21-3-1-2-13-34-21/h1-7,9-10,13,18,22H,8,11-12,14-17H2,(H,35,41)(H,36,39,46)(H,37,42,47)/t22-/m1/s1

AuxInfo 1/1/N:1,2,7,3,4,5,6,28,9,8,29,22,10,23,27,26,24,11,12,13,14,25,15,17,16,21,20,19,18,30,45,46,47,31,42,40,41,32,34,33,36,35,37,39,38,44,43,48/E:(4,5)(6,7)(31,32,33)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s2;;s3d4;s5d6;d7;d11;s8;s9;;;;;;s22;;s22s24;s12;s14s20;s15;s21s28;s13;d10s14;s15;d16;d17s33;d18;d19s35;d32;s11s26s37;s16s23s24;s17s21;s18s20;s19s25;d20;d21;s30;s30;s30;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s40;s41;s42;/rC:;-.8675,.4975,0;2.0029,17.3364,0;.2769,17.1599,0;1.9007,18.3364,0;.1747,18.1599,0;.8675,.4975,0;4.7771,7.6599,0;4.1111,8.4058,0;-.8675,1.5027,0;2.2579,14.2593,0;1.1905,16.7532,0;.986,18.7532,0;.8675,1.5027,0;2.0513,13.2809,0;5.7605,7.8675,0;4.4188,9.3573,0;3.4729,3.995,0;5.0579,4.3293,0;2.6025,2.4976,0;4.0586,11.0515,0;7.8286,6.3064,0;7.422,7.2199,0;6.2153,6.1394,0;7.0825,5.6383,0;1.2922,15.7584,0;1.735,2.0001,0;2.7204,12.5378,0;3.3895,11.7946,0;.8843,19.748,0;0,2.0104,0;1.0551,13.1776,0;6.0779,8.821,0;5.4022,9.5649,0;3.5816,4.9907,0;4.5615,5.1974,0;.6467,14.0921,0;1.3939,14.7636,0;6.4265,7.1215,0;3.7496,10.1004,0;2.6054,3.4976,0;6.0523,4.2237,0;3.467,1.995,0;5.0368,11.2594,0;1.8792,19.8497,0;-.1105,19.6463,0;.7826,20.7428,0;4.3899,3.5846,0;0,-.5,0;-1.3001,.2469,0;2.4588,17.131,0;-.128,16.8666,0;2.3069,18.6279,0;-.2821,18.3632,0;1.3001,.2469,0;4.6213,7.1848,0;3.6218,8.3025,0;-1.3012,1.7514,0;2.715,14.4619,0;8.1217,5.9013,0;8.2619,6.556,0;7.8979,7.3734,0;7.3201,7.7094,0;5.74,6.2947,0;6.0115,5.6828,0;7.4534,5.303,0;.7948,15.7076,0;1.7896,15.8093,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3488,12.2032,0;3.092,12.8723,0;3.7611,12.1292,0;3.0179,11.4601,0;3.2606,9.9965,0;2.1732,3.7489,0;6.2551,3.7667,0;

Duplicates CHEMBL5194100;CHEMBL5203432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194100.sdf

Formula	C₃₀H₂₉F₃N₁₂O₂S
MW	678.7
InChIKey	IKYUCWXRDPEMHZ-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	14
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.18
logP	4.109
PSA	196.87
MR	173.5
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.39148
PM7_Total_Energy_ev	-8471.54178
PM7_Electronic_Energy_ev	-85428.5322
PM7_Dipole_Debye	5.21898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	585.9
PM7_COSMO_Volue_cubic_ang	758.24
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	6.694
PM7_Global_Hardness_ev	3.347
PM7_Global_Softness_ev	0.2987750224081267
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-0.83675
PM7_Electrophilicity_ev	3.582403495667762
OPENEYE_Name	~{N}-[6-[(3~{R})-3-[[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide
SMILES	c1ccnc(c1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4ccc(nn4)NC(=O)CCc5cn(nn5)Cc6ccc(cc6)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(nn1)N1CC[C@H](C1)Nc1nnc(s1)NC(=O)Cc1ccccn1)CCc1nnn(c1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C30H29F3N12O2S/c31-30(32,33)20-6-4-19(5-7-20)16-45-18-23(38-43-45)8-11-26(46)36-24-9-10-25(40-39-24)44-14-12-22(17-44)35-28-41-42-29(48-28)37-27(47)15-21-3-1-2-13-34-21/h1-7,9-10,13,18,22H,8,11-12,14-17H2,(H,35,41)(H,36,39,46)(H,37,42,47)/f/h35-37H
InChI_3D	1S/C30H29F3N12O2S/c31-30(32,33)20-6-4-19(5-7-20)16-45-18-23(38-43-45)8-11-26(46)36-24-9-10-25(40-39-24)44-14-12-22(17-44)35-28-41-42-29(48-28)37-27(47)15-21-3-1-2-13-34-21/h1-7,9-10,13,18,22H,8,11-12,14-17H2,(H,35,41)(H,36,39,46)(H,37,42,47)/t22-/m1/s1
AuxInfo	1/1/N:1,2,7,3,4,5,6,28,9,8,29,22,10,23,27,26,24,11,12,13,14,25,15,17,16,21,20,19,18,30,45,46,47,31,42,40,41,32,34,33,36,35,37,39,38,44,43,48/E:(4,5)(6,7)(31,32,33)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s2;;s3d4;s5d6;d7;d11;s8;s9;;;;;;s22;;s22s24;s12;s14s20;s15;s21s28;s13;d10s14;s15;d16;d17s33;d18;d19s35;d32;s11s26s37;s16s23s24;s17s21;s18s20;s19s25;d20;d21;s30;s30;s30;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s40;s41;s42;/rC:;-.8675,.4975,0;2.0029,17.3364,0;.2769,17.1599,0;1.9007,18.3364,0;.1747,18.1599,0;.8675,.4975,0;4.7771,7.6599,0;4.1111,8.4058,0;-.8675,1.5027,0;2.2579,14.2593,0;1.1905,16.7532,0;.986,18.7532,0;.8675,1.5027,0;2.0513,13.2809,0;5.7605,7.8675,0;4.4188,9.3573,0;3.4729,3.995,0;5.0579,4.3293,0;2.6025,2.4976,0;4.0586,11.0515,0;7.8286,6.3064,0;7.422,7.2199,0;6.2153,6.1394,0;7.0825,5.6383,0;1.2922,15.7584,0;1.735,2.0001,0;2.7204,12.5378,0;3.3895,11.7946,0;.8843,19.748,0;0,2.0104,0;1.0551,13.1776,0;6.0779,8.821,0;5.4022,9.5649,0;3.5816,4.9907,0;4.5615,5.1974,0;.6467,14.0921,0;1.3939,14.7636,0;6.4265,7.1215,0;3.7496,10.1004,0;2.6054,3.4976,0;6.0523,4.2237,0;3.467,1.995,0;5.0368,11.2594,0;1.8792,19.8497,0;-.1105,19.6463,0;.7826,20.7428,0;4.3899,3.5846,0;0,-.5,0;-1.3001,.2469,0;2.4588,17.131,0;-.128,16.8666,0;2.3069,18.6279,0;-.2821,18.3632,0;1.3001,.2469,0;4.6213,7.1848,0;3.6218,8.3025,0;-1.3012,1.7514,0;2.715,14.4619,0;8.1217,5.9013,0;8.2619,6.556,0;7.8979,7.3734,0;7.3201,7.7094,0;5.74,6.2947,0;6.0115,5.6828,0;7.4534,5.303,0;.7948,15.7076,0;1.7896,15.8093,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3488,12.2032,0;3.092,12.8723,0;3.7611,12.1292,0;3.0179,11.4601,0;3.2606,9.9965,0;2.1732,3.7489,0;6.2551,3.7667,0;
Duplicates	CHEMBL5194100;CHEMBL5203432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194100.sdf