CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190713 (2532964)

Formula C₄₃H₄₆F₃N₇O₇S

MW 861.94

InChIKey ONDVWISBMHHLGZ-GGCZABQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 112

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.22

logP 7.2149

PSA 205.37

MR 225.74

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.36508

PM7_Total_Energy_ev -10846.87282

PM7_Electronic_Energy_ev -118361.57782

PM7_Dipole_Debye 7.13919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 809.51

PM7_COSMO_Volue_cubic_ang 1005.49

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 3.0314666666666668

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOc4ccc(cc4)c5cc(ncn5)Nc6ccc(cc6)OC(F)(F)F)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOc1ccc(cc1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C43H46F3N7O7S/c1-26-38(61-25-50-26)29-7-5-27(6-8-29)21-47-40(56)35-19-31(54)22-53(35)41(57)39(42(2,3)4)52-37(55)23-58-17-18-59-32-13-9-28(10-14-32)34-20-36(49-24-48-34)51-30-11-15-33(16-12-30)60-43(44,45)46/h5-16,20,24-25,31,35,39,54H,17-19,21-23H2,1-4H3,(H,47,56)(H,52,55)(H,48,49,51)/f/h47,51-52H

InChI_3D 1S/C43H46F3N7O7S/c1-26-38(61-25-50-26)29-7-5-27(6-8-29)21-47-40(56)35-19-31(54)22-53(35)41(57)39(42(2,3)4)52-37(55)23-58-17-18-59-32-13-9-28(10-14-32)34-20-36(49-24-48-34)51-30-11-15-33(16-12-30)60-43(44,45)46/h5-16,20,24-25,31,35,39,54H,17-19,21-23H2,1-4H3,(H,47,56)(H,52,55)(H,48,49,51)/t31-,35+,39-/m1/s1

AuxInfo 1/1/N:33,34,35,36,5,6,1,2,3,4,7,8,9,10,11,12,40,39,29,13,37,30,38,14,15,24,18,16,17,19,32,20,21,22,31,25,28,23,41,26,27,42,43,58,59,60,49,44,45,46,48,50,47,54,53,51,52,57,55,56,61/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(44,45,46)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;;;;s3d4;s1d2;s5d6;s7d8;s9d10;s11d12;d13s16;s17;d23;s13;;;;;;s26s29;s29s30;s24;;;;s18;s28;;s39;s27;s34s35s36s41;;d14s22;s14d25;d15s24;s27s30s31;s19s25;s26s37;s28s41;d26;d27;d28;s32;s20s39;s21s43;s38s40;s43;s43;s43;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s48;s49;s50;s54;/rC:-10.8576,9.8383,0;-10.6675,8.1138,0;-.8675,2.5026,0;-1.7306,.9976,0;-9.8584,9.9484,0;-9.6684,8.2239,0;1.7305,-2.9976,0;2.598,-1.4951,0;-1.7394,3.0027,0;-2.6026,1.4977,0;2.6011,-3.5002,0;3.4686,-1.9977,0;;1.7348,1.0051,0;-13.7275,8.1465,0;-.8675,1.5026,0;-11.2571,8.9216,0;-9.2587,9.1418,0;1.7334,-1.9976,0;-2.6114,2.5028,0;3.4745,-3.0028,0;0,1.0051,0;-12.251,8.8121,0;-12.9217,9.5539,0;.8674,-.4976,0;-6.8686,10.2764,0;-3.6316,9.4998,0;-3.4933,8.0002,0;-5.3439,11.4446,0;-3.73,11.2841,0;-5.1292,10.468,0;-4.4788,11.9492,0;-12.717,10.5327,0;-.6317,9.5085,0;-1.6345,10.5056,0;-1.6288,8.5056,0;-8.2648,9.2513,0;-3.4904,7.0002,0;-3.4818,4.0003,0;-3.4847,5.0002,0;-2.6316,9.5027,0;-1.6317,9.5056,0;4.99,-4.8778,0;.8674,1.5126,0;1.7348,0,0;-13.8346,9.1424,0;-4.1341,10.3644,0;.8674,-1.4976,0;-7.2708,9.3608,0;-2.6288,8.5027,0;-7.4605,11.0824,0;-4.1291,8.6324,0;-4.3608,8.4977,0;-3.1854,13.128,0;-3.4789,3.0003,0;4.99,-3.8778,0;-3.4876,6.0002,0;3.99,-4.8778,0;5.99,-4.8778,0;4.99,-5.8778,0;-12.7442,7.9418,0;-11.1541,10.2409,0;-10.8693,7.6563,0;-.4348,2.7532,0;-1.7284,.4976,0;-9.6587,10.4068,0;-9.3737,7.82,0;1.2971,-3.247,0;2.5973,-.9951,0;-1.7394,3.5027,0;-3.0341,1.2451,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4327,-.2506,0;2.1685,1.2538,0;-14.098,7.8107,0;-5.5497,11.9003,0;-5.8185,11.2872,0;-3.2956,11.0365,0;-3.4386,11.6904,0;-5.1277,9.968,0;-4.7748,12.3522,0;-13.2064,10.6351,0;-12.2276,10.4304,0;-12.6146,11.0221,0;-.6302,9.0085,0;-.6331,10.0085,0;-.1317,9.51,0;-1.1345,10.5071,0;-2.1345,10.5042,0;-1.636,11.0056,0;-2.1288,8.5042,0;-1.1288,8.5071,0;-1.6273,8.0056,0;-8.3195,9.7483,0;-8.21,8.7543,0;-3.9904,6.9988,0;-2.9904,7.0017,0;-3.9818,3.9988,0;-2.9818,4.0017,0;-2.9847,5.0017,0;-3.9847,4.9988,0;-2.6331,10.0027,0;.4344,-1.7476,0;-6.9749,8.9578,0;-2.195,8.254,0;-3.2923,13.6164,0;

Duplicates CHEMBL5190713

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190713.sdf

Formula	C₄₃H₄₆F₃N₇O₇S
MW	861.94
InChIKey	ONDVWISBMHHLGZ-GGCZABQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	112
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.22
logP	7.2149
PSA	205.37
MR	225.74
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.36508
PM7_Total_Energy_ev	-10846.87282
PM7_Electronic_Energy_ev	-118361.57782
PM7_Dipole_Debye	7.13919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	809.51
PM7_COSMO_Volue_cubic_ang	1005.49
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	3.0314666666666668
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOc4ccc(cc4)c5cc(ncn5)Nc6ccc(cc6)OC(F)(F)F)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOc1ccc(cc1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C43H46F3N7O7S/c1-26-38(61-25-50-26)29-7-5-27(6-8-29)21-47-40(56)35-19-31(54)22-53(35)41(57)39(42(2,3)4)52-37(55)23-58-17-18-59-32-13-9-28(10-14-32)34-20-36(49-24-48-34)51-30-11-15-33(16-12-30)60-43(44,45)46/h5-16,20,24-25,31,35,39,54H,17-19,21-23H2,1-4H3,(H,47,56)(H,52,55)(H,48,49,51)/f/h47,51-52H
InChI_3D	1S/C43H46F3N7O7S/c1-26-38(61-25-50-26)29-7-5-27(6-8-29)21-47-40(56)35-19-31(54)22-53(35)41(57)39(42(2,3)4)52-37(55)23-58-17-18-59-32-13-9-28(10-14-32)34-20-36(49-24-48-34)51-30-11-15-33(16-12-30)60-43(44,45)46/h5-16,20,24-25,31,35,39,54H,17-19,21-23H2,1-4H3,(H,47,56)(H,52,55)(H,48,49,51)/t31-,35+,39-/m1/s1
AuxInfo	1/1/N:33,34,35,36,5,6,1,2,3,4,7,8,9,10,11,12,40,39,29,13,37,30,38,14,15,24,18,16,17,19,32,20,21,22,31,25,28,23,41,26,27,42,43,58,59,60,49,44,45,46,48,50,47,54,53,51,52,57,55,56,61/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(44,45,46)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;;;;s3d4;s1d2;s5d6;s7d8;s9d10;s11d12;d13s16;s17;d23;s13;;;;;;s26s29;s29s30;s24;;;;s18;s28;;s39;s27;s34s35s36s41;;d14s22;s14d25;d15s24;s27s30s31;s19s25;s26s37;s28s41;d26;d27;d28;s32;s20s39;s21s43;s38s40;s43;s43;s43;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s48;s49;s50;s54;/rC:-10.8576,9.8383,0;-10.6675,8.1138,0;-.8675,2.5026,0;-1.7306,.9976,0;-9.8584,9.9484,0;-9.6684,8.2239,0;1.7305,-2.9976,0;2.598,-1.4951,0;-1.7394,3.0027,0;-2.6026,1.4977,0;2.6011,-3.5002,0;3.4686,-1.9977,0;;1.7348,1.0051,0;-13.7275,8.1465,0;-.8675,1.5026,0;-11.2571,8.9216,0;-9.2587,9.1418,0;1.7334,-1.9976,0;-2.6114,2.5028,0;3.4745,-3.0028,0;0,1.0051,0;-12.251,8.8121,0;-12.9217,9.5539,0;.8674,-.4976,0;-6.8686,10.2764,0;-3.6316,9.4998,0;-3.4933,8.0002,0;-5.3439,11.4446,0;-3.73,11.2841,0;-5.1292,10.468,0;-4.4788,11.9492,0;-12.717,10.5327,0;-.6317,9.5085,0;-1.6345,10.5056,0;-1.6288,8.5056,0;-8.2648,9.2513,0;-3.4904,7.0002,0;-3.4818,4.0003,0;-3.4847,5.0002,0;-2.6316,9.5027,0;-1.6317,9.5056,0;4.99,-4.8778,0;.8674,1.5126,0;1.7348,0,0;-13.8346,9.1424,0;-4.1341,10.3644,0;.8674,-1.4976,0;-7.2708,9.3608,0;-2.6288,8.5027,0;-7.4605,11.0824,0;-4.1291,8.6324,0;-4.3608,8.4977,0;-3.1854,13.128,0;-3.4789,3.0003,0;4.99,-3.8778,0;-3.4876,6.0002,0;3.99,-4.8778,0;5.99,-4.8778,0;4.99,-5.8778,0;-12.7442,7.9418,0;-11.1541,10.2409,0;-10.8693,7.6563,0;-.4348,2.7532,0;-1.7284,.4976,0;-9.6587,10.4068,0;-9.3737,7.82,0;1.2971,-3.247,0;2.5973,-.9951,0;-1.7394,3.5027,0;-3.0341,1.2451,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4327,-.2506,0;2.1685,1.2538,0;-14.098,7.8107,0;-5.5497,11.9003,0;-5.8185,11.2872,0;-3.2956,11.0365,0;-3.4386,11.6904,0;-5.1277,9.968,0;-4.7748,12.3522,0;-13.2064,10.6351,0;-12.2276,10.4304,0;-12.6146,11.0221,0;-.6302,9.0085,0;-.6331,10.0085,0;-.1317,9.51,0;-1.1345,10.5071,0;-2.1345,10.5042,0;-1.636,11.0056,0;-2.1288,8.5042,0;-1.1288,8.5071,0;-1.6273,8.0056,0;-8.3195,9.7483,0;-8.21,8.7543,0;-3.9904,6.9988,0;-2.9904,7.0017,0;-3.9818,3.9988,0;-2.9818,4.0017,0;-2.9847,5.0017,0;-3.9847,4.9988,0;-2.6331,10.0027,0;.4344,-1.7476,0;-6.9749,8.9578,0;-2.195,8.254,0;-3.2923,13.6164,0;
Duplicates	CHEMBL5190713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190713.sdf