CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198219 (2541140)

Formula C₄₁H₅₁FN₆O₆S₂

MW 807.01

InChIKey VAIJCFLLVYDJDX-NKLPNJHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 112

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.96

logP 6.9216

PSA 202.7

MR 223.809

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.65811

PM7_Total_Energy_ev -9432.83583

PM7_Electronic_Energy_ev -119386.00882

PM7_Dipole_Debye 4.8112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.262

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 673.05

PM7_COSMO_Volue_cubic_ang 981.42

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.262

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 2.724070627503338

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[5-[3-fluoro-4-(2-morpholinothiazol-4-yl)phenoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(c(c4)F)c5csc(n5)N6CCOCC6)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(c(c1)F)c1csc(n1)N1CCOCC1

InChI 1/C41H51FN6O6S2/c1-25(27-9-11-28(12-10-27)36-26(2)43-24-56-36)44-38(51)34-20-29(49)22-48(34)39(52)37(41(3,4)5)46-35(50)8-6-7-17-54-30-13-14-31(32(42)21-30)33-23-55-40(45-33)47-15-18-53-19-16-47/h9-14,21,23-25,29,34,37,49H,6-8,15-20,22H2,1-5H3,(H,44,51)(H,46,50)/f/h44,46H

InChI_3D 1S/C41H51FN6O6S2/c1-25(27-9-11-28(12-10-27)36-26(2)43-24-56-36)44-38(51)34-20-29(49)22-48(34)39(52)37(41(3,4)5)46-35(50)8-6-7-17-54-30-13-14-31(32(42)21-30)33-23-55-40(45-33)47-15-18-53-19-16-47/h9-14,21,23-25,29,34,37,49H,6-8,15-20,22H2,1-5H3,(H,44,51)(H,46,50)/t25-,29+,34-,37+/m0/s1

AuxInfo 1/1/N:31,30,32,33,34,36,37,35,4,5,1,2,6,3,23,24,38,26,27,22,7,25,8,9,39,17,12,10,29,13,11,14,15,28,21,16,40,19,20,18,41,54,42,46,43,47,44,45,52,50,48,49,51,53,55,56/E:(3,4,5)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s4d5;s6d7;s7d11;d8s11;s10;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s35;s36;s37;s12s31;s20;s32s33s34s40;d9s17;s15d18;s18s23s24;s20s25s28;s19s39;s21s40;d19;d20;d21;s26s27;s29;s13s38;s14;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s46;s47;s52;/rC:7.1661,-9.5155,0;7.1548,-11.2504,0;1.5453,-4.7659,0;8.1713,-9.522,0;8.16,-11.257,0;2.1331,-5.575,0;3.5398,-4.5592,0;.3691,-3.0385,0;4.1257,-9.8633,0;6.663,-10.3797,0;1.9569,-3.8488,0;8.6733,-10.3928,0;3.1282,-5.4763,0;2.9562,-3.7408,0;1.3691,-3.0398,0;5.663,-10.3732,0;5.0724,-11.1802,0;.8675,-1.4975,0;11.2991,-8.91,0;10.1932,-5.7702,0;8.6873,-5.7871,0;12.304,-7.273,0;;1.735,0,0;11.9781,-5.6842,0;0,1.0052,0;1.735,1.0052,0;11.3105,-7.16,0;12.7168,-6.3605,0;5.3768,-12.1327,0;11.4233,-10.4108,0;9.8927,-2.7853,0;10.9879,-3.6801,0;8.9979,-3.8804,0;7.6923,-5.8873,0;6.6974,-5.9874,0;5.7024,-6.0876,0;4.7074,-6.1877,0;10.4233,-10.4043,0;10.093,-4.7752,0;9.9929,-3.7803,0;4.1219,-10.8649,0;1.6773,-2.087,0;.8675,-.4975,0;11.1049,-6.1809,0;10.4298,-9.4043,0;9.0981,-4.8754,0;12.1618,-9.4156,0;9.3816,-6.3544,0;9.2715,-6.5987,0;.8675,1.5129,0;13.7561,-4.9525,0;3.7125,-6.2879,0;3.3656,-2.8285,0;.0555,-2.0887,0;5.0828,-9.5584,0;6.9183,-9.0812,0;6.9013,-11.6815,0;1.048,-4.8174,0;8.4228,-9.0899,0;8.4058,-11.6924,0;1.9284,-6.0312,0;4.0374,-4.5099,0;.0759,-3.4435,0;3.7227,-9.5674,0;12.7785,-7.4308,0;12.1963,-7.7613,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;11.687,-5.2776,0;12.3522,-5.3525,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;10.813,-7.21,0;13.1481,-6.6134,0;4.9005,-12.2849,0;5.8531,-11.9805,0;5.529,-12.609,0;11.4265,-9.9108,0;11.42,-10.9108,0;11.9232,-10.4141,0;9.3952,-2.8354,0;10.3902,-2.7352,0;9.8427,-2.2878,0;10.9378,-3.1826,0;11.0379,-4.1776,0;11.4853,-3.63,0;9.048,-4.3779,0;8.9478,-3.3829,0;8.5004,-3.9305,0;7.7424,-6.3848,0;7.6423,-5.3898,0;6.7474,-6.4849,0;6.6473,-5.4899,0;5.7525,-6.5851,0;5.6523,-5.5901,0;4.7575,-6.6852,0;4.6573,-5.6902,0;10.42,-10.9043,0;10.5905,-4.7251,0;9.9984,-9.1515,0;8.806,-4.4696,0;14.2529,-5.0086,0;

Duplicates CHEMBL5198219

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198219.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198219.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198219.sdf

Formula	C₄₁H₅₁FN₆O₆S₂
MW	807.01
InChIKey	VAIJCFLLVYDJDX-NKLPNJHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	112
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.96
logP	6.9216
PSA	202.7
MR	223.809
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.65811
PM7_Total_Energy_ev	-9432.83583
PM7_Electronic_Energy_ev	-119386.00882
PM7_Dipole_Debye	4.8112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.262
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	673.05
PM7_COSMO_Volue_cubic_ang	981.42
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.262
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	2.724070627503338
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[5-[3-fluoro-4-(2-morpholinothiazol-4-yl)phenoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(c(c4)F)c5csc(n5)N6CCOCC6)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(c(c1)F)c1csc(n1)N1CCOCC1
InChI	1/C41H51FN6O6S2/c1-25(27-9-11-28(12-10-27)36-26(2)43-24-56-36)44-38(51)34-20-29(49)22-48(34)39(52)37(41(3,4)5)46-35(50)8-6-7-17-54-30-13-14-31(32(42)21-30)33-23-55-40(45-33)47-15-18-53-19-16-47/h9-14,21,23-25,29,34,37,49H,6-8,15-20,22H2,1-5H3,(H,44,51)(H,46,50)/f/h44,46H
InChI_3D	1S/C41H51FN6O6S2/c1-25(27-9-11-28(12-10-27)36-26(2)43-24-56-36)44-38(51)34-20-29(49)22-48(34)39(52)37(41(3,4)5)46-35(50)8-6-7-17-54-30-13-14-31(32(42)21-30)33-23-55-40(45-33)47-15-18-53-19-16-47/h9-14,21,23-25,29,34,37,49H,6-8,15-20,22H2,1-5H3,(H,44,51)(H,46,50)/t25-,29+,34-,37+/m0/s1
AuxInfo	1/1/N:31,30,32,33,34,36,37,35,4,5,1,2,6,3,23,24,38,26,27,22,7,25,8,9,39,17,12,10,29,13,11,14,15,28,21,16,40,19,20,18,41,54,42,46,43,47,44,45,52,50,48,49,51,53,55,56/E:(3,4,5)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s4d5;s6d7;s7d11;d8s11;s10;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s35;s36;s37;s12s31;s20;s32s33s34s40;d9s17;s15d18;s18s23s24;s20s25s28;s19s39;s21s40;d19;d20;d21;s26s27;s29;s13s38;s14;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s46;s47;s52;/rC:7.1661,-9.5155,0;7.1548,-11.2504,0;1.5453,-4.7659,0;8.1713,-9.522,0;8.16,-11.257,0;2.1331,-5.575,0;3.5398,-4.5592,0;.3691,-3.0385,0;4.1257,-9.8633,0;6.663,-10.3797,0;1.9569,-3.8488,0;8.6733,-10.3928,0;3.1282,-5.4763,0;2.9562,-3.7408,0;1.3691,-3.0398,0;5.663,-10.3732,0;5.0724,-11.1802,0;.8675,-1.4975,0;11.2991,-8.91,0;10.1932,-5.7702,0;8.6873,-5.7871,0;12.304,-7.273,0;;1.735,0,0;11.9781,-5.6842,0;0,1.0052,0;1.735,1.0052,0;11.3105,-7.16,0;12.7168,-6.3605,0;5.3768,-12.1327,0;11.4233,-10.4108,0;9.8927,-2.7853,0;10.9879,-3.6801,0;8.9979,-3.8804,0;7.6923,-5.8873,0;6.6974,-5.9874,0;5.7024,-6.0876,0;4.7074,-6.1877,0;10.4233,-10.4043,0;10.093,-4.7752,0;9.9929,-3.7803,0;4.1219,-10.8649,0;1.6773,-2.087,0;.8675,-.4975,0;11.1049,-6.1809,0;10.4298,-9.4043,0;9.0981,-4.8754,0;12.1618,-9.4156,0;9.3816,-6.3544,0;9.2715,-6.5987,0;.8675,1.5129,0;13.7561,-4.9525,0;3.7125,-6.2879,0;3.3656,-2.8285,0;.0555,-2.0887,0;5.0828,-9.5584,0;6.9183,-9.0812,0;6.9013,-11.6815,0;1.048,-4.8174,0;8.4228,-9.0899,0;8.4058,-11.6924,0;1.9284,-6.0312,0;4.0374,-4.5099,0;.0759,-3.4435,0;3.7227,-9.5674,0;12.7785,-7.4308,0;12.1963,-7.7613,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;11.687,-5.2776,0;12.3522,-5.3525,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;10.813,-7.21,0;13.1481,-6.6134,0;4.9005,-12.2849,0;5.8531,-11.9805,0;5.529,-12.609,0;11.4265,-9.9108,0;11.42,-10.9108,0;11.9232,-10.4141,0;9.3952,-2.8354,0;10.3902,-2.7352,0;9.8427,-2.2878,0;10.9378,-3.1826,0;11.0379,-4.1776,0;11.4853,-3.63,0;9.048,-4.3779,0;8.9478,-3.3829,0;8.5004,-3.9305,0;7.7424,-6.3848,0;7.6423,-5.3898,0;6.7474,-6.4849,0;6.6473,-5.4899,0;5.7525,-6.5851,0;5.6523,-5.5901,0;4.7575,-6.6852,0;4.6573,-5.6902,0;10.42,-10.9043,0;10.5905,-4.7251,0;9.9984,-9.1515,0;8.806,-4.4696,0;14.2529,-5.0086,0;
Duplicates	CHEMBL5198219
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198219.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198219.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198219.sdf