CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185035_p7 (2526793)

Formula C₅₁H₅₉F₃N₉O₇S

MW 999.14

InChIKey KFCLTULBYCCZBG-LBICWMRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 130

Number_Heavy_Atoms 71

Number_Rings 7

Number_Bonds 136

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 4.82

logP 7.2165

PSA 238.61

MR 276.402

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.8041

PM7_Total_Energy_ev -12372.53591

PM7_Electronic_Energy_ev -169399.52245

PM7_Dipole_Debye 43.55837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.451

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 829.23

PM7_COSMO_Volue_cubic_ang 1200.09

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 10.451

PM7_Energy_Gap_ev 6.444

PM7_Global_Hardness_ev 3.222

PM7_Global_Softness_ev 0.31036623215394166

PM7_Chemical_Potential_ev -7.229

PM7_Electronigativity_ev 7.229

PM7_Back_Donation_Energy_ev -0.8055

PM7_Electrophilicity_ev 8.109627715704532

OPENEYE_Name ~{N}-[5-[4-[[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]amino]-4-oxo-butyl]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)NCCCC(=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)CCCNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C

InChI 1/C51H58F3N9O7S/c1-30-44(71-29-58-30)33-10-8-31(9-11-33)26-57-48(69)41-24-36(64)28-63(41)49(70)45(50(2,3)4)60-42(65)7-6-18-55-46(67)34-14-12-32(13-15-34)35-16-17-40(62-21-19-61(5)20-22-62)39(23-35)59-47(68)37-27-56-43(66)25-38(37)51(52,53)54/h8-17,23,25,27,29,36,41,45,64H,6-7,18-22,24,26,28H2,1-5H3,(H,55,67)(H,56,66)(H,57,69)(H,59,68)(H,60,65)/p+1/fC51H59F3N9O7S/h55-57,59-61H/q+1

InChI_3D 1S/C51H58F3N9O7S/c1-30-44(71-29-58-30)33-10-8-31(9-11-33)26-57-48(69)41-24-36(64)28-63(41)49(70)45(50(2,3)4)60-42(65)7-6-18-55-46(67)34-14-12-32(13-15-34)35-16-17-40(62-21-19-61(5)20-22-62)39(23-35)59-47(68)37-27-56-43(66)25-38(37)51(52,53)54/h8-17,23,25,27,29,36,41,45,64H,6-7,18-22,24,26,28H2,1-5H3,(H,55,67)(H,56,66)(H,57,69)(H,59,68)(H,60,65)/p+1/t36-,41+,45-/m1/s1

AuxInfo 1/1/N:40,41,42,43,44,47,46,8,9,3,4,1,2,6,7,5,10,48,35,36,33,34,11,32,22,45,23,37,12,21,17,13,14,16,15,39,24,25,19,18,38,31,26,20,49,27,28,29,30,51,50,68,69,70,58,53,59,52,57,60,56,54,55,67,66,61,62,63,64,65,71/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(52,53,54)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;s1d2;s3d4;s5d11s13;s6d7;s8d9;s10;s11d18;s14;d20;;;d23;d22s24;s22;s16;s24;;;;;;;s33;s34;;s29s32;s32s37;s21;;;;;s17;s31;s46;s47;s30;s25;s41s42s43s49;d12s21;s23s26;s18s33s34;s30s37s38;s35s36s44;s19s28;s27s48;s29s45;s31s49;d26;d27;d28;d29;d30;d31;s39;s50;s50;s50;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s53;s57;s58;s59;s60;s67;s56;/rC:3.4716,-3.0128,0;5.2066,-3.0128,0;5.6074,-15.1995,0;7.3325,-15.3845,0;5.2044,-1.014,0;3.4716,-4.018,0;5.2066,-4.018,0;5.7146,-14.2,0;7.4397,-14.3851,0;5.2088,-.014,0;3.4693,-1.0114,0;6.643,-18.366,0;4.3391,-2.5153,0;6.4169,-15.7867,0;4.3391,-1.5153,0;4.3391,-4.5257,0;6.6313,-13.7878,0;4.339,.4899,0;3.4648,-.0063,0;6.3102,-16.781,0;5.4416,-17.2765,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.3391,-5.5257,0;1.7328,-.0038,0;7.759,-11.3944,0;6.9731,-8.1596,0;5.4731,-8.0257,0;8.9228,-9.8663,0;5.2163,2.7336,0;3.4815,2.7413,0;5.2207,3.7387,0;3.4859,3.7464,0;8.7576,-8.2528,0;7.9456,-9.6544,0;9.4249,-8.9998,0;4.5296,-16.8663,0;6.9731,-5.1596,0;7.9731,-6.1596,0;5.9731,-6.1596,0;3.7147,5.0177,0;6.7379,-12.7935,0;4.4731,-8.0257,0;3.4731,-8.0257,0;3.4731,-7.0257,0;6.9731,-7.1596,0;0,-1.75,0;6.9731,-6.1596,0;5.6473,-18.2566,0;0,2.0104,0;4.3467,2.2399,0;7.8391,-8.6596,0;4.3556,4.2501,0;2.5995,.495,0;3.4731,-6.0257,0;6.8446,-11.7992,0;5.9731,-7.1596,0;-1.735,2.0001,0;5.2051,-6.0257,0;1.7313,-1.0038,0;8.5667,-11.9839,0;6.1071,-8.6596,0;5.9731,-8.8917,0;10.5999,-7.7029,0;1,-1.75,0;-1,-1.75,0;0,-2.75,0;7.0542,-17.4496,0;3.039,-2.7621,0;5.6393,-2.7621,0;5.1505,-15.4026,0;7.7359,-15.6799,0;5.6371,-1.2646,0;3.0379,-4.2667,0;5.6404,-4.2667,0;5.3098,-13.9065,0;7.8975,-14.184,0;5.6425,.2348,0;3.0367,-1.2621,0;6.8913,-18.8,0;-1.3001,.2469,0;1.3012,1.7514,0;9.3791,-10.0708,0;8.7667,-10.3413,0;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;8.5088,-7.8191,0;9.1631,-7.9602,0;7.4456,-9.6543,0;9.8287,-9.2946,0;4.3245,-17.3223,0;4.7347,-16.4103,0;4.0736,-16.6612,0;6.4731,-5.1596,0;7.4731,-5.1596,0;6.9731,-4.6596,0;7.9731,-5.6596,0;7.9731,-6.6596,0;8.4731,-6.1596,0;5.9731,-6.6596,0;5.9731,-5.6596,0;5.4731,-6.1596,0;4.0985,5.3381,0;3.3308,4.6972,0;3.3942,5.4015,0;7.2351,-12.8468,0;6.2408,-12.7401,0;4.4731,-8.5257,0;4.4731,-7.5257,0;2.9731,-8.0257,0;3.4731,-8.5257,0;3.9731,-7.0257,0;2.9731,-7.0257,0;7.4731,-7.1596,0;0,2.5104,0;2.6003,.995,0;3.0401,-5.7757,0;6.4407,-11.5044,0;5.7231,-6.7266,0;11.0887,-7.8084,0;4.6794,4.631,0;

Duplicates CHEMBL5185035_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185035_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185035_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185035_p7.sdf

Formula	C₅₁H₅₉F₃N₉O₇S
MW	999.14
InChIKey	KFCLTULBYCCZBG-LBICWMRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	130
Number_Heavy_Atoms	71
Number_Rings	7
Number_Bonds	136
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	4.82
logP	7.2165
PSA	238.61
MR	276.402
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.8041
PM7_Total_Energy_ev	-12372.53591
PM7_Electronic_Energy_ev	-169399.52245
PM7_Dipole_Debye	43.55837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.451
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	829.23
PM7_COSMO_Volue_cubic_ang	1200.09
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	10.451
PM7_Energy_Gap_ev	6.444
PM7_Global_Hardness_ev	3.222
PM7_Global_Softness_ev	0.31036623215394166
PM7_Chemical_Potential_ev	-7.229
PM7_Electronigativity_ev	7.229
PM7_Back_Donation_Energy_ev	-0.8055
PM7_Electrophilicity_ev	8.109627715704532
OPENEYE_Name	~{N}-[5-[4-[[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]amino]-4-oxo-butyl]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)NCCCC(=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)CCCNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C
InChI	1/C51H58F3N9O7S/c1-30-44(71-29-58-30)33-10-8-31(9-11-33)26-57-48(69)41-24-36(64)28-63(41)49(70)45(50(2,3)4)60-42(65)7-6-18-55-46(67)34-14-12-32(13-15-34)35-16-17-40(62-21-19-61(5)20-22-62)39(23-35)59-47(68)37-27-56-43(66)25-38(37)51(52,53)54/h8-17,23,25,27,29,36,41,45,64H,6-7,18-22,24,26,28H2,1-5H3,(H,55,67)(H,56,66)(H,57,69)(H,59,68)(H,60,65)/p+1/fC51H59F3N9O7S/h55-57,59-61H/q+1
InChI_3D	1S/C51H58F3N9O7S/c1-30-44(71-29-58-30)33-10-8-31(9-11-33)26-57-48(69)41-24-36(64)28-63(41)49(70)45(50(2,3)4)60-42(65)7-6-18-55-46(67)34-14-12-32(13-15-34)35-16-17-40(62-21-19-61(5)20-22-62)39(23-35)59-47(68)37-27-56-43(66)25-38(37)51(52,53)54/h8-17,23,25,27,29,36,41,45,64H,6-7,18-22,24,26,28H2,1-5H3,(H,55,67)(H,56,66)(H,57,69)(H,59,68)(H,60,65)/p+1/t36-,41+,45-/m1/s1
AuxInfo	1/1/N:40,41,42,43,44,47,46,8,9,3,4,1,2,6,7,5,10,48,35,36,33,34,11,32,22,45,23,37,12,21,17,13,14,16,15,39,24,25,19,18,38,31,26,20,49,27,28,29,30,51,50,68,69,70,58,53,59,52,57,60,56,54,55,67,66,61,62,63,64,65,71/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(52,53,54)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;s1d2;s3d4;s5d11s13;s6d7;s8d9;s10;s11d18;s14;d20;;;d23;d22s24;s22;s16;s24;;;;;;;s33;s34;;s29s32;s32s37;s21;;;;;s17;s31;s46;s47;s30;s25;s41s42s43s49;d12s21;s23s26;s18s33s34;s30s37s38;s35s36s44;s19s28;s27s48;s29s45;s31s49;d26;d27;d28;d29;d30;d31;s39;s50;s50;s50;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s53;s57;s58;s59;s60;s67;s56;/rC:3.4716,-3.0128,0;5.2066,-3.0128,0;5.6074,-15.1995,0;7.3325,-15.3845,0;5.2044,-1.014,0;3.4716,-4.018,0;5.2066,-4.018,0;5.7146,-14.2,0;7.4397,-14.3851,0;5.2088,-.014,0;3.4693,-1.0114,0;6.643,-18.366,0;4.3391,-2.5153,0;6.4169,-15.7867,0;4.3391,-1.5153,0;4.3391,-4.5257,0;6.6313,-13.7878,0;4.339,.4899,0;3.4648,-.0063,0;6.3102,-16.781,0;5.4416,-17.2765,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.3391,-5.5257,0;1.7328,-.0038,0;7.759,-11.3944,0;6.9731,-8.1596,0;5.4731,-8.0257,0;8.9228,-9.8663,0;5.2163,2.7336,0;3.4815,2.7413,0;5.2207,3.7387,0;3.4859,3.7464,0;8.7576,-8.2528,0;7.9456,-9.6544,0;9.4249,-8.9998,0;4.5296,-16.8663,0;6.9731,-5.1596,0;7.9731,-6.1596,0;5.9731,-6.1596,0;3.7147,5.0177,0;6.7379,-12.7935,0;4.4731,-8.0257,0;3.4731,-8.0257,0;3.4731,-7.0257,0;6.9731,-7.1596,0;0,-1.75,0;6.9731,-6.1596,0;5.6473,-18.2566,0;0,2.0104,0;4.3467,2.2399,0;7.8391,-8.6596,0;4.3556,4.2501,0;2.5995,.495,0;3.4731,-6.0257,0;6.8446,-11.7992,0;5.9731,-7.1596,0;-1.735,2.0001,0;5.2051,-6.0257,0;1.7313,-1.0038,0;8.5667,-11.9839,0;6.1071,-8.6596,0;5.9731,-8.8917,0;10.5999,-7.7029,0;1,-1.75,0;-1,-1.75,0;0,-2.75,0;7.0542,-17.4496,0;3.039,-2.7621,0;5.6393,-2.7621,0;5.1505,-15.4026,0;7.7359,-15.6799,0;5.6371,-1.2646,0;3.0379,-4.2667,0;5.6404,-4.2667,0;5.3098,-13.9065,0;7.8975,-14.184,0;5.6425,.2348,0;3.0367,-1.2621,0;6.8913,-18.8,0;-1.3001,.2469,0;1.3012,1.7514,0;9.3791,-10.0708,0;8.7667,-10.3413,0;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;8.5088,-7.8191,0;9.1631,-7.9602,0;7.4456,-9.6543,0;9.8287,-9.2946,0;4.3245,-17.3223,0;4.7347,-16.4103,0;4.0736,-16.6612,0;6.4731,-5.1596,0;7.4731,-5.1596,0;6.9731,-4.6596,0;7.9731,-5.6596,0;7.9731,-6.6596,0;8.4731,-6.1596,0;5.9731,-6.6596,0;5.9731,-5.6596,0;5.4731,-6.1596,0;4.0985,5.3381,0;3.3308,4.6972,0;3.3942,5.4015,0;7.2351,-12.8468,0;6.2408,-12.7401,0;4.4731,-8.5257,0;4.4731,-7.5257,0;2.9731,-8.0257,0;3.4731,-8.5257,0;3.9731,-7.0257,0;2.9731,-7.0257,0;7.4731,-7.1596,0;0,2.5104,0;2.6003,.995,0;3.0401,-5.7757,0;6.4407,-11.5044,0;5.7231,-6.7266,0;11.0887,-7.8084,0;4.6794,4.631,0;
Duplicates	CHEMBL5185035_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185035_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185035_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185035_p7.sdf