CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191015_p0 (2533284)

Formula C₅₀H₅₆F₃N₉O₇S

MW 984.11

InChIKey YOILXXMNXUOXLA-YOEMGFBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 132

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 16

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 4.66

logP 6.6122

PSA 237.41

MR 270.632

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.7143

PM7_Total_Energy_ev -12215.50329

PM7_Electronic_Energy_ev -174109.73802

PM7_Dipole_Debye 11.14191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 758.51

PM7_COSMO_Volue_cubic_ang 1153.43

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 3.799172069910898

OPENEYE_Name ~{N}-[5-[4-[[3-[[(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]-3-oxo-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)NCCC(=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)CCNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CCN(CC1)C

InChI 1/C50H56F3N9O7S/c1-29-43(70-28-57-29)32-8-6-30(7-9-32)25-56-47(68)40-23-35(63)27-62(40)48(69)44(49(2,3)4)59-41(64)16-17-54-45(66)33-12-10-31(11-13-33)34-14-15-39(61-20-18-60(5)19-21-61)38(22-34)58-46(67)36-26-55-42(65)24-37(36)50(51,52)53/h6-15,22,24,26,28,35,40,44,63H,16-21,23,25,27H2,1-5H3,(H,54,66)(H,55,65)(H,56,68)(H,58,67)(H,59,64)/f/h54-56,58-59H

InChI_3D 1S/C50H56F3N9O7S/c1-29-43(70-28-57-29)32-8-6-30(7-9-32)25-56-47(68)40-23-35(63)27-62(40)48(69)44(49(2,3)4)59-41(64)16-17-54-45(66)33-12-10-31(11-13-33)34-14-15-39(61-20-18-60(5)19-21-61)38(22-34)58-46(67)36-26-55-42(65)24-37(36)50(51,52)53/h6-15,22,24,26,28,35,40,44,63H,16-21,23,25,27H2,1-5H3,(H,54,66)(H,55,65)(H,56,68)(H,58,67)(H,59,64)/t35-,40+,44-/m1/s1

AuxInfo 1/1/N:40,41,42,43,44,8,9,3,4,1,2,6,7,5,10,46,47,35,36,33,34,11,32,22,45,23,37,12,21,17,13,14,16,15,39,24,25,19,18,38,31,26,20,48,27,28,29,30,50,49,67,68,69,57,52,58,51,56,59,55,53,54,66,65,60,61,62,63,64,70/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(51,52,53)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s25;s41s42s43s48;d12s21;s23s26;s18s33s34;s30s37s38;s35s36s44;s19s28;s27s47;s29s45;s31s48;d26;d27;d28;d29;d30;d31;s39;s49;s49;s49;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;s52;s56;s57;s58;s59;s66;/rC:4.1206,-3.3887,0;5.8556,-3.3887,0;-3.0518,-9.5359,0;-3.2368,-11.261,0;5.8534,-1.3899,0;4.1206,-4.3939,0;5.8556,-4.3939,0;-2.0523,-9.6431,0;-2.2373,-11.3682,0;5.8578,-.3899,0;4.1183,-1.3873,0;-6.2183,-10.5715,0;4.9881,-2.8912,0;-3.639,-10.3454,0;4.9881,-1.8912,0;4.9881,-4.9016,0;-1.64,-10.5598,0;4.988,.1139,0;4.1138,-.3822,0;-4.6333,-10.2387,0;-5.1288,-9.3701,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.9881,-5.9016,0;2.3818,-.3797,0;.7534,-11.6875,0;3.9881,-10.9016,0;4.1221,-9.4016,0;2.2814,-12.8513,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;3.8949,-12.6862,0;2.4934,-11.8741,0;3.148,-13.3534,0;-4.7185,-8.4581,0;6.9881,-10.9016,0;5.9881,-11.9016,0;5.9881,-9.9016,0;5.0089,4.8741,0;-.6457,-10.6664,0;4.1221,-8.4016,0;4.1221,-7.4016,0;4.9881,-10.9016,0;0,-1,0;5.9881,-10.9016,0;-6.1088,-9.5758,0;0,2.0104,0;4.9957,1.8639,0;3.4881,-11.7676,0;5.0045,3.8741,0;3.2485,.119,0;4.1221,-6.4016,0;.3486,-10.7731,0;4.9881,-9.9016,0;-1.735,2.0001,0;5.8541,-6.4016,0;2.3803,-1.3797,0;.1639,-12.4952,0;3.4881,-10.0356,0;3.256,-9.9016,0;4.4448,-14.5284,0;1,-1,0;-1,-1,0;0,-2,0;-5.3019,-10.9827,0;3.6879,-3.1381,0;6.2882,-3.1381,0;-3.2548,-9.079,0;-3.5321,-11.6644,0;6.2861,-1.6406,0;3.6868,-4.6426,0;6.2893,-4.6426,0;-1.7588,-9.2383,0;-2.0363,-11.826,0;6.2915,-.1412,0;3.6857,-1.638,0;-6.6523,-10.8198,0;-1.3001,.2469,0;1.3012,1.7514,0;2.077,-13.3076,0;1.8064,-12.6953,0;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;4.3286,-12.4373,0;4.1875,-13.0916,0;2.4934,-11.3741,0;2.8531,-13.7572,0;-5.1745,-8.253,0;-4.2626,-8.6633,0;-4.5134,-8.0021,0;6.9881,-10.4016,0;6.9881,-11.4016,0;7.4881,-10.9016,0;6.4881,-11.9016,0;5.4881,-11.9016,0;5.9881,-12.4016,0;5.4881,-9.9016,0;6.4881,-9.9016,0;5.9881,-9.4016,0;5.5089,4.8719,0;4.5089,4.8763,0;5.0111,5.3741,0;-.5924,-10.1693,0;-.699,-11.1636,0;4.6221,-8.4016,0;3.6221,-8.4016,0;4.6221,-7.4016,0;3.6221,-7.4016,0;4.9881,-11.4016,0;0,2.5104,0;3.2492,.619,0;3.6891,-6.1516,0;.6433,-10.3692,0;5.4211,-9.6516,0;4.3393,-15.0172,0;

Duplicates CHEMBL5191015_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191015_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191015_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191015_p0.sdf

Formula	C₅₀H₅₆F₃N₉O₇S
MW	984.11
InChIKey	YOILXXMNXUOXLA-YOEMGFBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	132
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	16
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	4.66
logP	6.6122
PSA	237.41
MR	270.632
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.7143
PM7_Total_Energy_ev	-12215.50329
PM7_Electronic_Energy_ev	-174109.73802
PM7_Dipole_Debye	11.14191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	758.51
PM7_COSMO_Volue_cubic_ang	1153.43
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	3.799172069910898
OPENEYE_Name	~{N}-[5-[4-[[3-[[(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]-3-oxo-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)NCCC(=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)CCNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CCN(CC1)C
InChI	1/C50H56F3N9O7S/c1-29-43(70-28-57-29)32-8-6-30(7-9-32)25-56-47(68)40-23-35(63)27-62(40)48(69)44(49(2,3)4)59-41(64)16-17-54-45(66)33-12-10-31(11-13-33)34-14-15-39(61-20-18-60(5)19-21-61)38(22-34)58-46(67)36-26-55-42(65)24-37(36)50(51,52)53/h6-15,22,24,26,28,35,40,44,63H,16-21,23,25,27H2,1-5H3,(H,54,66)(H,55,65)(H,56,68)(H,58,67)(H,59,64)/f/h54-56,58-59H
InChI_3D	1S/C50H56F3N9O7S/c1-29-43(70-28-57-29)32-8-6-30(7-9-32)25-56-47(68)40-23-35(63)27-62(40)48(69)44(49(2,3)4)59-41(64)16-17-54-45(66)33-12-10-31(11-13-33)34-14-15-39(61-20-18-60(5)19-21-61)38(22-34)58-46(67)36-26-55-42(65)24-37(36)50(51,52)53/h6-15,22,24,26,28,35,40,44,63H,16-21,23,25,27H2,1-5H3,(H,54,66)(H,55,65)(H,56,68)(H,58,67)(H,59,64)/t35-,40+,44-/m1/s1
AuxInfo	1/1/N:40,41,42,43,44,8,9,3,4,1,2,6,7,5,10,46,47,35,36,33,34,11,32,22,45,23,37,12,21,17,13,14,16,15,39,24,25,19,18,38,31,26,20,48,27,28,29,30,50,49,67,68,69,57,52,58,51,56,59,55,53,54,66,65,60,61,62,63,64,70/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(51,52,53)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s25;s41s42s43s48;d12s21;s23s26;s18s33s34;s30s37s38;s35s36s44;s19s28;s27s47;s29s45;s31s48;d26;d27;d28;d29;d30;d31;s39;s49;s49;s49;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;s52;s56;s57;s58;s59;s66;/rC:4.1206,-3.3887,0;5.8556,-3.3887,0;-3.0518,-9.5359,0;-3.2368,-11.261,0;5.8534,-1.3899,0;4.1206,-4.3939,0;5.8556,-4.3939,0;-2.0523,-9.6431,0;-2.2373,-11.3682,0;5.8578,-.3899,0;4.1183,-1.3873,0;-6.2183,-10.5715,0;4.9881,-2.8912,0;-3.639,-10.3454,0;4.9881,-1.8912,0;4.9881,-4.9016,0;-1.64,-10.5598,0;4.988,.1139,0;4.1138,-.3822,0;-4.6333,-10.2387,0;-5.1288,-9.3701,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.9881,-5.9016,0;2.3818,-.3797,0;.7534,-11.6875,0;3.9881,-10.9016,0;4.1221,-9.4016,0;2.2814,-12.8513,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;3.8949,-12.6862,0;2.4934,-11.8741,0;3.148,-13.3534,0;-4.7185,-8.4581,0;6.9881,-10.9016,0;5.9881,-11.9016,0;5.9881,-9.9016,0;5.0089,4.8741,0;-.6457,-10.6664,0;4.1221,-8.4016,0;4.1221,-7.4016,0;4.9881,-10.9016,0;0,-1,0;5.9881,-10.9016,0;-6.1088,-9.5758,0;0,2.0104,0;4.9957,1.8639,0;3.4881,-11.7676,0;5.0045,3.8741,0;3.2485,.119,0;4.1221,-6.4016,0;.3486,-10.7731,0;4.9881,-9.9016,0;-1.735,2.0001,0;5.8541,-6.4016,0;2.3803,-1.3797,0;.1639,-12.4952,0;3.4881,-10.0356,0;3.256,-9.9016,0;4.4448,-14.5284,0;1,-1,0;-1,-1,0;0,-2,0;-5.3019,-10.9827,0;3.6879,-3.1381,0;6.2882,-3.1381,0;-3.2548,-9.079,0;-3.5321,-11.6644,0;6.2861,-1.6406,0;3.6868,-4.6426,0;6.2893,-4.6426,0;-1.7588,-9.2383,0;-2.0363,-11.826,0;6.2915,-.1412,0;3.6857,-1.638,0;-6.6523,-10.8198,0;-1.3001,.2469,0;1.3012,1.7514,0;2.077,-13.3076,0;1.8064,-12.6953,0;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;4.3286,-12.4373,0;4.1875,-13.0916,0;2.4934,-11.3741,0;2.8531,-13.7572,0;-5.1745,-8.253,0;-4.2626,-8.6633,0;-4.5134,-8.0021,0;6.9881,-10.4016,0;6.9881,-11.4016,0;7.4881,-10.9016,0;6.4881,-11.9016,0;5.4881,-11.9016,0;5.9881,-12.4016,0;5.4881,-9.9016,0;6.4881,-9.9016,0;5.9881,-9.4016,0;5.5089,4.8719,0;4.5089,4.8763,0;5.0111,5.3741,0;-.5924,-10.1693,0;-.699,-11.1636,0;4.6221,-8.4016,0;3.6221,-8.4016,0;4.6221,-7.4016,0;3.6221,-7.4016,0;4.9881,-11.4016,0;0,2.5104,0;3.2492,.619,0;3.6891,-6.1516,0;.6433,-10.3692,0;5.4211,-9.6516,0;4.3393,-15.0172,0;
Duplicates	CHEMBL5191015_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191015_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191015_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191015_p0.sdf