CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196439 (2539232)

Formula C₂₈H₂₆F₃N₁₁O₂S₂

MW 669.71

InChIKey KDNCYRSARDWPPZ-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

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 4.38

logP 4.7164

PSA 212.22

MR 169.17

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.58689

PM7_Total_Energy_ev -8175.27728

PM7_Electronic_Energy_ev -82305.57694

PM7_Dipole_Debye 11.05146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -1.786

PM7_COSMO_Area_square_ang 549.16

PM7_COSMO_Volue_cubic_ang 732.44

PM7_Electron_Affinity_ev 1.786

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 6.69

PM7_Global_Hardness_ev 3.345

PM7_Global_Softness_ev 0.29895366218236175

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.83625

PM7_Electrophilicity_ev 3.9353005979073243

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

SMILES c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)NC(=O)CCc5cn(nn5)c6ccc(cc6)C(F)(F)F

Canonical_SMILES O=C(Nc1nnc(s1)N1CC[C@@H](C1)Nc1nnc(s1)NC(=O)Cc1ccccc1)CCc1nnn(c1)c1ccc(cc1)C(F)(F)F

InChI 1/C28H26F3N11O2S2/c29-28(30,31)18-6-9-21(10-7-18)42-16-20(35-40-42)8-11-22(43)33-26-38-39-27(46-26)41-13-12-19(15-41)32-24-36-37-25(45-24)34-23(44)14-17-4-2-1-3-5-17/h1-7,9-10,16,19H,8,11-15H2,(H,32,36)(H,33,38,43)(H,34,37,44)/f/h32-34H

InChI_3D 1S/C28H26F3N11O2S2/c29-28(30,31)18-6-9-21(10-7-18)42-16-20(35-40-42)8-11-22(43)33-26-38-39-27(46-26)41-13-12-19(15-41)32-24-36-37-25(45-24)34-23(44)14-17-4-2-1-3-5-17/h1-7,9-10,16,19H,8,11-15H2,(H,32,36)(H,33,38,43)(H,34,37,44)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,26,8,9,27,21,22,25,23,10,11,12,24,14,13,20,19,18,17,16,15,28,42,43,44,39,37,38,29,33,32,31,30,34,36,35,41,40,46,45/E:(2,3)(4,5)(6,7)(9,10)(29,30,31)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;;;;;;s21;;s21s23;s11s19;s14;s20s26;s12;s14;d15;d16s30;d17;d18s32;d29;s10s13s34;s15s22s23;s16s20;s17s19;s18s24;d19;d20;s28;s28;s28;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s37;s38;s39;/rC:7.7059,-7.7436,0;7.0422,-6.9955,0;7.3954,-8.6942,0;6.0581,-7.2001,0;6.4112,-8.8988,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;5.7376,-8.1528,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-2.1465,-6.6385,0;-1.6433,-5.0989,0;2.1346,-8.0174,0;.7271,-8.819,0;3.7794,-8.5599,0;-1.46,-3.3765,0;-2.6576,-9.1788,0;-2.9597,-8.2255,0;-1.3399,-8.2331,0;-1.6562,-9.1834,0;4.7585,-8.3564,0;-.2823,-1.76,0;-.8712,-2.5683,0;.8012,4.6012,0;1.308,-.9518,0;-2.9544,-6.0465,0;-2.6433,-5.0945,0;1.3926,-7.3446,0;.5223,-7.8403,0;1.6198,0,0;.8073,.5908,0;-2.1497,-7.6385,0;-1.0545,-4.2906,0;3.1136,-7.8138,0;.0533,-9.558,0;3.4662,-9.5096,0;-2.4544,-3.2707,0;-.1988,4.5997,0;1.8012,4.6027,0;.7996,5.6012,0;-1.3326,-6.0498,0;1.721,-8.9329,0;8.1954,-7.6418,0;7.1995,-6.5209,0;7.7288,-9.0668,0;5.7262,-6.8261,0;6.256,-9.3741,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;-2.6081,-9.6763,0;-3.1474,-9.2796,0;-3.4176,-8.4265,0;-3.2083,-7.7917,0;-1.0875,-7.8015,0;-.8845,-8.4394,0;-1.7111,-9.6804,0;4.6567,-7.8668,0;4.8603,-8.8459,0;.1218,-2.0545,0;-.6865,-1.4656,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-.5573,-4.3435,0;3.2702,-7.339,0;.2048,-10.0345,0;

Duplicates CHEMBL5196439;CHEMBL5207147

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196439.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196439.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196439.sdf

Formula	C₂₈H₂₆F₃N₁₁O₂S₂
MW	669.71
InChIKey	KDNCYRSARDWPPZ-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
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	4.38
logP	4.7164
PSA	212.22
MR	169.17
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.58689
PM7_Total_Energy_ev	-8175.27728
PM7_Electronic_Energy_ev	-82305.57694
PM7_Dipole_Debye	11.05146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-1.786
PM7_COSMO_Area_square_ang	549.16
PM7_COSMO_Volue_cubic_ang	732.44
PM7_Electron_Affinity_ev	1.786
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	6.69
PM7_Global_Hardness_ev	3.345
PM7_Global_Softness_ev	0.29895366218236175
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.83625
PM7_Electrophilicity_ev	3.9353005979073243
OPENEYE_Name	~{N}-[5-[(3~{S})-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]amino]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanamide
SMILES	c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)NC(=O)CCc5cn(nn5)c6ccc(cc6)C(F)(F)F
Canonical_SMILES	O=C(Nc1nnc(s1)N1CC[C@@H](C1)Nc1nnc(s1)NC(=O)Cc1ccccc1)CCc1nnn(c1)c1ccc(cc1)C(F)(F)F
InChI	1/C28H26F3N11O2S2/c29-28(30,31)18-6-9-21(10-7-18)42-16-20(35-40-42)8-11-22(43)33-26-38-39-27(46-26)41-13-12-19(15-41)32-24-36-37-25(45-24)34-23(44)14-17-4-2-1-3-5-17/h1-7,9-10,16,19H,8,11-15H2,(H,32,36)(H,33,38,43)(H,34,37,44)/f/h32-34H
InChI_3D	1S/C28H26F3N11O2S2/c29-28(30,31)18-6-9-21(10-7-18)42-16-20(35-40-42)8-11-22(43)33-26-38-39-27(46-26)41-13-12-19(15-41)32-24-36-37-25(45-24)34-23(44)14-17-4-2-1-3-5-17/h1-7,9-10,16,19H,8,11-15H2,(H,32,36)(H,33,38,43)(H,34,37,44)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,26,8,9,27,21,22,25,23,10,11,12,24,14,13,20,19,18,17,16,15,28,42,43,44,39,37,38,29,33,32,31,30,34,36,35,41,40,46,45/E:(2,3)(4,5)(6,7)(9,10)(29,30,31)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;;;;;;s21;;s21s23;s11s19;s14;s20s26;s12;s14;d15;d16s30;d17;d18s32;d29;s10s13s34;s15s22s23;s16s20;s17s19;s18s24;d19;d20;s28;s28;s28;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s37;s38;s39;/rC:7.7059,-7.7436,0;7.0422,-6.9955,0;7.3954,-8.6942,0;6.0581,-7.2001,0;6.4112,-8.8988,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;5.7376,-8.1528,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-2.1465,-6.6385,0;-1.6433,-5.0989,0;2.1346,-8.0174,0;.7271,-8.819,0;3.7794,-8.5599,0;-1.46,-3.3765,0;-2.6576,-9.1788,0;-2.9597,-8.2255,0;-1.3399,-8.2331,0;-1.6562,-9.1834,0;4.7585,-8.3564,0;-.2823,-1.76,0;-.8712,-2.5683,0;.8012,4.6012,0;1.308,-.9518,0;-2.9544,-6.0465,0;-2.6433,-5.0945,0;1.3926,-7.3446,0;.5223,-7.8403,0;1.6198,0,0;.8073,.5908,0;-2.1497,-7.6385,0;-1.0545,-4.2906,0;3.1136,-7.8138,0;.0533,-9.558,0;3.4662,-9.5096,0;-2.4544,-3.2707,0;-.1988,4.5997,0;1.8012,4.6027,0;.7996,5.6012,0;-1.3326,-6.0498,0;1.721,-8.9329,0;8.1954,-7.6418,0;7.1995,-6.5209,0;7.7288,-9.0668,0;5.7262,-6.8261,0;6.256,-9.3741,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;-2.6081,-9.6763,0;-3.1474,-9.2796,0;-3.4176,-8.4265,0;-3.2083,-7.7917,0;-1.0875,-7.8015,0;-.8845,-8.4394,0;-1.7111,-9.6804,0;4.6567,-7.8668,0;4.8603,-8.8459,0;.1218,-2.0545,0;-.6865,-1.4656,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-.5573,-4.3435,0;3.2702,-7.339,0;.2048,-10.0345,0;
Duplicates	CHEMBL5196439;CHEMBL5207147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196439.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196439.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196439.sdf