CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186486_p7 (2528338)

Formula C₄₇H₅₂F₃N₈O₆S

MW 914.04

InChIKey QAANVDJLUGLPQA-VIIHDNDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 117

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 123

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.12

logP 6.9292

PSA 209.51

MR 254.172

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.3476

PM7_Total_Energy_ev -11304.43421

PM7_Electronic_Energy_ev -136431.94794

PM7_Dipole_Debye 47.30802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 811.44

PM7_COSMO_Volue_cubic_ang 1071.44

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 6.118

PM7_Global_Hardness_ev 3.059

PM7_Global_Softness_ev 0.32690421706440015

PM7_Chemical_Potential_ev -7.089

PM7_Electronigativity_ev 7.089

PM7_Back_Donation_Energy_ev -0.76475

PM7_Electrophilicity_ev 8.214109349460609

OPENEYE_Name ~{N}-[5-[4-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamoyl]phenyl]-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

SMILES c1cc(ccc1c2ccc(c(c2)NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)N4CC[NH+](CC4)C)C(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C

InChI 1/C47H51F3N8O6S/c1-27-40(65-26-53-27)30-8-6-28(7-9-30)23-52-44(63)38-21-33(59)25-58(38)45(64)41(46(2,3)4)55-42(61)31-12-10-29(11-13-31)32-14-15-37(57-18-16-56(5)17-19-57)36(20-32)54-43(62)34-24-51-39(60)22-35(34)47(48,49)50/h6-15,20,22,24,26,33,38,41,59H,16-19,21,23,25H2,1-5H3,(H,51,60)(H,52,63)(H,54,62)(H,55,61)/p+1/fC47H52F3N8O6S/h51-52,54-56H/q+1

InChI_3D 1S/C47H51F3N8O6S/c1-27-40(65-26-53-27)30-8-6-28(7-9-30)23-52-44(63)38-21-33(59)25-58(38)45(64)41(46(2,3)4)55-42(61)31-12-10-29(11-13-31)32-14-15-37(57-18-16-56(5)17-19-57)36(20-32)54-43(62)34-24-51-39(60)22-35(34)47(48,49)50/h6-15,20,22,24,26,33,38,41,59H,16-19,21,23,25H2,1-5H3,(H,51,60)(H,52,63)(H,54,62)(H,55,61)/p+1/t33-,38+,41-/m1/s1

AuxInfo 1/1/N:39,40,41,42,43,8,9,3,4,1,2,6,7,5,10,34,35,32,33,11,31,22,44,23,36,12,21,17,13,14,16,15,38,24,25,19,18,37,26,20,45,27,28,29,30,47,46,62,63,64,49,55,48,53,54,52,50,51,61,56,57,58,59,60,65/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(48,49,50)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;s1d2;s3d4;s5d11s13;s6d7;s8d9;s10;s11d18;s14;d20;;;d23;d22s24;s22;s16;s24;;;;;;s32;s33;;s29s31;s31s36;s21;;;;;s17;s30;s25;s40s41s42s45;d12s21;s23s26;s18s32s33;s30s36s37;s34s35s43;s19s28;s27s45;s29s44;d26;d27;d28;d29;d30;s38;s46;s46;s46;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s49;s53;s54;s55;s61;s52;/rC:5.2066,-3.0128,0;3.4716,-3.0128,0;-2.274,-7.465,0;-2.089,-5.7399,0;5.2044,-1.014,0;5.2066,-4.018,0;3.4716,-4.018,0;-1.2746,-7.5722,0;-1.0895,-5.8471,0;5.2088,-.014,0;3.4693,-1.0114,0;-5.2555,-6.7755,0;4.3391,-2.5153,0;-2.6762,-6.5494,0;4.3391,-1.5153,0;4.3391,-4.5257,0;-.6772,-6.7638,0;4.339,.4899,0;3.4648,-.0063,0;-3.6705,-6.4428,0;-4.166,-5.5742,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.3391,-5.5257,0;1.7328,-.0038,0;1.7161,-7.8915,0;4.2051,-7.0257,0;2.4985,-8.9754,0;5.2163,2.7336,0;3.4815,2.7413,0;5.2207,3.7387,0;3.4859,3.7464,0;4.112,-8.8102,0;2.7104,-7.9982,0;3.365,-9.4775,0;-3.7558,-4.6622,0;7.2051,-7.0257,0;6.2051,-8.0257,0;6.2051,-6.0257,0;3.7147,5.0177,0;.317,-6.8705,0;5.2051,-7.0257,0;0,-1.75,0;6.2051,-7.0257,0;-5.146,-5.7799,0;0,2.0104,0;4.3467,2.2399,0;3.7051,-7.8917,0;4.3556,4.2501,0;2.5995,.495,0;5.2051,-6.0257,0;1.3113,-6.9771,0;-1.735,2.0001,0;3.4731,-6.0257,0;1.7313,-1.0038,0;1.1266,-8.6993,0;3.7051,-6.1596,0;4.6619,-10.6525,0;1,-1.75,0;-1,-1.75,0;0,-2.75,0;-4.3391,-7.1867,0;5.6393,-2.7621,0;3.039,-2.7621,0;-2.5694,-7.8685,0;-2.2921,-5.283,0;5.6371,-1.2646,0;5.6404,-4.2667,0;3.0379,-4.2667,0;-1.0735,-8.03,0;-.796,-5.4424,0;5.6425,.2348,0;3.0367,-1.2621,0;-5.6895,-7.0239,0;-1.3001,.2469,0;1.3012,1.7514,0;2.294,-9.4317,0;2.0235,-8.8193,0;5.3844,2.2627,0;5.7091,2.8179,0;2.9894,2.8298,0;3.3093,2.2719,0;5.7126,3.6488,0;5.3956,4.2072,0;3.3152,4.2163,0;2.9933,3.6608,0;4.5456,-8.5613,0;4.4045,-9.2157,0;2.7105,-7.4982,0;3.0702,-9.8813,0;-4.2118,-4.4571,0;-3.2998,-4.8673,0;-3.5506,-4.2062,0;7.2051,-6.5257,0;7.2051,-7.5257,0;7.7051,-7.0257,0;6.7051,-8.0257,0;5.7051,-8.0257,0;6.2051,-8.5257,0;5.7051,-6.0257,0;6.7051,-6.0257,0;6.2051,-5.5257,0;4.0985,5.3381,0;3.3308,4.6972,0;3.3942,5.4015,0;.2637,-7.3676,0;.3704,-6.3733,0;5.2051,-7.5257,0;0,2.5104,0;2.6003,.995,0;5.6382,-5.7757,0;1.6061,-6.5732,0;4.5564,-11.1413,0;4.6794,4.631,0;

Duplicates CHEMBL5186486_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p7.sdf

Formula	C₄₇H₅₂F₃N₈O₆S
MW	914.04
InChIKey	QAANVDJLUGLPQA-VIIHDNDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	117
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	123
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.12
logP	6.9292
PSA	209.51
MR	254.172
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.3476
PM7_Total_Energy_ev	-11304.43421
PM7_Electronic_Energy_ev	-136431.94794
PM7_Dipole_Debye	47.30802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	811.44
PM7_COSMO_Volue_cubic_ang	1071.44
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	6.118
PM7_Global_Hardness_ev	3.059
PM7_Global_Softness_ev	0.32690421706440015
PM7_Chemical_Potential_ev	-7.089
PM7_Electronigativity_ev	7.089
PM7_Back_Donation_Energy_ev	-0.76475
PM7_Electrophilicity_ev	8.214109349460609
OPENEYE_Name	~{N}-[5-[4-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamoyl]phenyl]-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide
SMILES	c1cc(ccc1c2ccc(c(c2)NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)N4CC[NH+](CC4)C)C(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C
InChI	1/C47H51F3N8O6S/c1-27-40(65-26-53-27)30-8-6-28(7-9-30)23-52-44(63)38-21-33(59)25-58(38)45(64)41(46(2,3)4)55-42(61)31-12-10-29(11-13-31)32-14-15-37(57-18-16-56(5)17-19-57)36(20-32)54-43(62)34-24-51-39(60)22-35(34)47(48,49)50/h6-15,20,22,24,26,33,38,41,59H,16-19,21,23,25H2,1-5H3,(H,51,60)(H,52,63)(H,54,62)(H,55,61)/p+1/fC47H52F3N8O6S/h51-52,54-56H/q+1
InChI_3D	1S/C47H51F3N8O6S/c1-27-40(65-26-53-27)30-8-6-28(7-9-30)23-52-44(63)38-21-33(59)25-58(38)45(64)41(46(2,3)4)55-42(61)31-12-10-29(11-13-31)32-14-15-37(57-18-16-56(5)17-19-57)36(20-32)54-43(62)34-24-51-39(60)22-35(34)47(48,49)50/h6-15,20,22,24,26,33,38,41,59H,16-19,21,23,25H2,1-5H3,(H,51,60)(H,52,63)(H,54,62)(H,55,61)/p+1/t33-,38+,41-/m1/s1
AuxInfo	1/1/N:39,40,41,42,43,8,9,3,4,1,2,6,7,5,10,34,35,32,33,11,31,22,44,23,36,12,21,17,13,14,16,15,38,24,25,19,18,37,26,20,45,27,28,29,30,47,46,62,63,64,49,55,48,53,54,52,50,51,61,56,57,58,59,60,65/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(48,49,50)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;s1d2;s3d4;s5d11s13;s6d7;s8d9;s10;s11d18;s14;d20;;;d23;d22s24;s22;s16;s24;;;;;;s32;s33;;s29s31;s31s36;s21;;;;;s17;s30;s25;s40s41s42s45;d12s21;s23s26;s18s32s33;s30s36s37;s34s35s43;s19s28;s27s45;s29s44;d26;d27;d28;d29;d30;s38;s46;s46;s46;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s49;s53;s54;s55;s61;s52;/rC:5.2066,-3.0128,0;3.4716,-3.0128,0;-2.274,-7.465,0;-2.089,-5.7399,0;5.2044,-1.014,0;5.2066,-4.018,0;3.4716,-4.018,0;-1.2746,-7.5722,0;-1.0895,-5.8471,0;5.2088,-.014,0;3.4693,-1.0114,0;-5.2555,-6.7755,0;4.3391,-2.5153,0;-2.6762,-6.5494,0;4.3391,-1.5153,0;4.3391,-4.5257,0;-.6772,-6.7638,0;4.339,.4899,0;3.4648,-.0063,0;-3.6705,-6.4428,0;-4.166,-5.5742,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.3391,-5.5257,0;1.7328,-.0038,0;1.7161,-7.8915,0;4.2051,-7.0257,0;2.4985,-8.9754,0;5.2163,2.7336,0;3.4815,2.7413,0;5.2207,3.7387,0;3.4859,3.7464,0;4.112,-8.8102,0;2.7104,-7.9982,0;3.365,-9.4775,0;-3.7558,-4.6622,0;7.2051,-7.0257,0;6.2051,-8.0257,0;6.2051,-6.0257,0;3.7147,5.0177,0;.317,-6.8705,0;5.2051,-7.0257,0;0,-1.75,0;6.2051,-7.0257,0;-5.146,-5.7799,0;0,2.0104,0;4.3467,2.2399,0;3.7051,-7.8917,0;4.3556,4.2501,0;2.5995,.495,0;5.2051,-6.0257,0;1.3113,-6.9771,0;-1.735,2.0001,0;3.4731,-6.0257,0;1.7313,-1.0038,0;1.1266,-8.6993,0;3.7051,-6.1596,0;4.6619,-10.6525,0;1,-1.75,0;-1,-1.75,0;0,-2.75,0;-4.3391,-7.1867,0;5.6393,-2.7621,0;3.039,-2.7621,0;-2.5694,-7.8685,0;-2.2921,-5.283,0;5.6371,-1.2646,0;5.6404,-4.2667,0;3.0379,-4.2667,0;-1.0735,-8.03,0;-.796,-5.4424,0;5.6425,.2348,0;3.0367,-1.2621,0;-5.6895,-7.0239,0;-1.3001,.2469,0;1.3012,1.7514,0;2.294,-9.4317,0;2.0235,-8.8193,0;5.3844,2.2627,0;5.7091,2.8179,0;2.9894,2.8298,0;3.3093,2.2719,0;5.7126,3.6488,0;5.3956,4.2072,0;3.3152,4.2163,0;2.9933,3.6608,0;4.5456,-8.5613,0;4.4045,-9.2157,0;2.7105,-7.4982,0;3.0702,-9.8813,0;-4.2118,-4.4571,0;-3.2998,-4.8673,0;-3.5506,-4.2062,0;7.2051,-6.5257,0;7.2051,-7.5257,0;7.7051,-7.0257,0;6.7051,-8.0257,0;5.7051,-8.0257,0;6.2051,-8.5257,0;5.7051,-6.0257,0;6.7051,-6.0257,0;6.2051,-5.5257,0;4.0985,5.3381,0;3.3308,4.6972,0;3.3942,5.4015,0;.2637,-7.3676,0;.3704,-6.3733,0;5.2051,-7.5257,0;0,2.5104,0;2.6003,.995,0;5.6382,-5.7757,0;1.6061,-6.5732,0;4.5564,-11.1413,0;4.6794,4.631,0;
Duplicates	CHEMBL5186486_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p7.sdf