CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186486_p0 (2528337)

Formula C₄₇H₅₁F₃N₈O₆S

MW 913.03

InChIKey QAANVDJLUGLPQA-LLMRFQJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 122

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.12

logP 6.715

PSA 208.31

MR 253.21

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.36119

PM7_Total_Energy_ev -11297.44476

PM7_Electronic_Energy_ev -136019.58673

PM7_Dipole_Debye 4.43238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.426

PM7_COSMO_Area_square_ang 809.26

PM7_COSMO_Volue_cubic_ang 1059.08

PM7_Electron_Affinity_ev 1.426

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.574910987621456

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-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)N4CCN(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)N1CCN(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)/f/h51-52,54-55H

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)/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:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.8556,-3.3887,0;4.1206,-3.3887,0;-2.3708,-7.761,0;-2.1858,-6.0359,0;5.8534,-1.3899,0;5.8556,-4.3939,0;4.1206,-4.3939,0;-1.3713,-7.8682,0;-1.1863,-6.1431,0;5.8578,-.3899,0;4.1183,-1.3873,0;-5.3523,-7.0715,0;4.9881,-2.8912,0;-2.7729,-6.8454,0;4.9881,-1.8912,0;4.9881,-4.9016,0;-.774,-7.0598,0;4.988,.1139,0;4.1138,-.3822,0;-3.7672,-6.7387,0;-4.2628,-5.8701,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.9881,-5.9016,0;2.3818,-.3797,0;1.6194,-8.1875,0;4.8541,-7.4016,0;3.1474,-9.3513,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;4.761,-9.1862,0;3.3594,-8.3741,0;4.014,-9.8534,0;-3.8525,-4.9581,0;7.8541,-7.4016,0;6.8541,-8.4016,0;6.8541,-6.4016,0;5.0089,4.8741,0;.2203,-7.1664,0;5.8541,-7.4016,0;0,-1,0;6.8541,-7.4016,0;-5.2428,-6.0758,0;0,2.0104,0;4.9957,1.8639,0;4.3541,-8.2676,0;5.0045,3.8741,0;3.2485,.119,0;5.8541,-6.4016,0;1.2146,-7.2731,0;-1.735,2.0001,0;4.1221,-6.4016,0;2.3803,-1.3797,0;1.0299,-8.9952,0;4.3541,-6.5356,0;5.3108,-11.0284,0;1,-1,0;-1,-1,0;0,-2,0;-4.4358,-7.4827,0;6.2882,-3.1381,0;3.6879,-3.1381,0;-2.6661,-8.1644,0;-2.3888,-5.579,0;6.2861,-1.6406,0;6.2893,-4.6426,0;3.6868,-4.6426,0;-1.1703,-8.326,0;-.8927,-5.7383,0;6.2915,-.1412,0;3.6857,-1.638,0;-5.7862,-7.3198,0;-1.3001,.2469,0;1.3012,1.7514,0;2.943,-9.8076,0;2.6724,-9.1953,0;6.0333,1.8868,0;6.3581,2.4419,0;3.6384,2.4539,0;3.9583,1.8959,0;6.3615,3.2729,0;6.0446,3.8312,0;3.9642,3.8404,0;3.6423,3.2848,0;5.1946,-8.9373,0;5.0535,-9.5916,0;3.3595,-7.8741,0;3.7192,-10.2572,0;-4.3085,-4.753,0;-3.3965,-5.1633,0;-3.6474,-4.5021,0;7.8541,-6.9016,0;7.8541,-7.9016,0;8.3541,-7.4016,0;7.3541,-8.4016,0;6.3541,-8.4016,0;6.8541,-8.9016,0;6.3541,-6.4016,0;7.3541,-6.4016,0;6.8541,-5.9016,0;5.5089,4.8719,0;4.5089,4.8763,0;5.0111,5.3741,0;.167,-7.6636,0;.2736,-6.6693,0;5.8541,-7.9016,0;0,2.5104,0;3.2492,.619,0;6.2871,-6.1516,0;1.5093,-6.8692,0;5.2053,-11.5172,0;

Duplicates CHEMBL5186486_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p0.sdf

Formula	C₄₇H₅₁F₃N₈O₆S
MW	913.03
InChIKey	QAANVDJLUGLPQA-LLMRFQJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	122
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.12
logP	6.715
PSA	208.31
MR	253.21
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.36119
PM7_Total_Energy_ev	-11297.44476
PM7_Electronic_Energy_ev	-136019.58673
PM7_Dipole_Debye	4.43238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.426
PM7_COSMO_Area_square_ang	809.26
PM7_COSMO_Volue_cubic_ang	1059.08
PM7_Electron_Affinity_ev	1.426
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.574910987621456
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-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)N4CCN(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)N1CCN(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)/f/h51-52,54-55H
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)/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:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.8556,-3.3887,0;4.1206,-3.3887,0;-2.3708,-7.761,0;-2.1858,-6.0359,0;5.8534,-1.3899,0;5.8556,-4.3939,0;4.1206,-4.3939,0;-1.3713,-7.8682,0;-1.1863,-6.1431,0;5.8578,-.3899,0;4.1183,-1.3873,0;-5.3523,-7.0715,0;4.9881,-2.8912,0;-2.7729,-6.8454,0;4.9881,-1.8912,0;4.9881,-4.9016,0;-.774,-7.0598,0;4.988,.1139,0;4.1138,-.3822,0;-3.7672,-6.7387,0;-4.2628,-5.8701,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.9881,-5.9016,0;2.3818,-.3797,0;1.6194,-8.1875,0;4.8541,-7.4016,0;3.1474,-9.3513,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;4.761,-9.1862,0;3.3594,-8.3741,0;4.014,-9.8534,0;-3.8525,-4.9581,0;7.8541,-7.4016,0;6.8541,-8.4016,0;6.8541,-6.4016,0;5.0089,4.8741,0;.2203,-7.1664,0;5.8541,-7.4016,0;0,-1,0;6.8541,-7.4016,0;-5.2428,-6.0758,0;0,2.0104,0;4.9957,1.8639,0;4.3541,-8.2676,0;5.0045,3.8741,0;3.2485,.119,0;5.8541,-6.4016,0;1.2146,-7.2731,0;-1.735,2.0001,0;4.1221,-6.4016,0;2.3803,-1.3797,0;1.0299,-8.9952,0;4.3541,-6.5356,0;5.3108,-11.0284,0;1,-1,0;-1,-1,0;0,-2,0;-4.4358,-7.4827,0;6.2882,-3.1381,0;3.6879,-3.1381,0;-2.6661,-8.1644,0;-2.3888,-5.579,0;6.2861,-1.6406,0;6.2893,-4.6426,0;3.6868,-4.6426,0;-1.1703,-8.326,0;-.8927,-5.7383,0;6.2915,-.1412,0;3.6857,-1.638,0;-5.7862,-7.3198,0;-1.3001,.2469,0;1.3012,1.7514,0;2.943,-9.8076,0;2.6724,-9.1953,0;6.0333,1.8868,0;6.3581,2.4419,0;3.6384,2.4539,0;3.9583,1.8959,0;6.3615,3.2729,0;6.0446,3.8312,0;3.9642,3.8404,0;3.6423,3.2848,0;5.1946,-8.9373,0;5.0535,-9.5916,0;3.3595,-7.8741,0;3.7192,-10.2572,0;-4.3085,-4.753,0;-3.3965,-5.1633,0;-3.6474,-4.5021,0;7.8541,-6.9016,0;7.8541,-7.9016,0;8.3541,-7.4016,0;7.3541,-8.4016,0;6.3541,-8.4016,0;6.8541,-8.9016,0;6.3541,-6.4016,0;7.3541,-6.4016,0;6.8541,-5.9016,0;5.5089,4.8719,0;4.5089,4.8763,0;5.0111,5.3741,0;.167,-7.6636,0;.2736,-6.6693,0;5.8541,-7.9016,0;0,2.5104,0;3.2492,.619,0;6.2871,-6.1516,0;1.5093,-6.8692,0;5.2053,-11.5172,0;
Duplicates	CHEMBL5186486_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186486_p0.sdf