CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192354_p0 (2534725)

Formula C₅₀H₆₀ClFN₆O₆S

MW 927.57

InChIKey GJZQXFKPQUZJDK-QFRJJNLZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 131

Rotat_Bonds 22

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.52

logP 9.4784

PSA 183.25

MR 258.891

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.35438

PM7_Total_Energy_ev -10749.65898

PM7_Electronic_Energy_ev -149372.72014

PM7_Dipole_Debye 3.13324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 757.18

PM7_COSMO_Volue_cubic_ang 1159.67

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 3.2028977164927497

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethylamino]-3,3-dimethyl-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)NCCOCCOc4cc(ccc4Cl)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C50H60ClFN6O6S/c1-30(33-10-12-34(13-11-33)39-18-19-53-42-17-14-36(52)24-40(39)42)47(60)57-37-15-16-41(51)44(25-37)64-23-22-63-21-20-54-46(50(3,4)5)49(62)58-28-38(59)26-43(58)48(61)55-27-32-6-8-35(9-7-32)45-31(2)56-29-65-45/h6-9,14-19,24-25,29-30,33-34,38,43,46,54,59H,10-13,20-23,26-28H2,1-5H3,(H,55,61)(H,57,60)/f/h55,57H

InChI_3D 1S/C50H60ClFN6O6S/c1-30(33-10-12-34(13-11-33)39-18-19-53-42-17-14-36(52)24-40(39)42)47(60)57-37-15-16-41(51)44(25-37)64-23-22-63-21-20-54-46(50(3,4)5)49(62)58-28-38(59)26-43(58)48(61)55-27-32-6-8-35(9-7-32)45-31(2)56-29-65-45/h6-9,14-19,24-25,29-30,33-34,38,43,46,54,59H,10-13,20-23,26-28H2,1-5H3,(H,55,61)(H,57,60)/t30-,33-,34+,38-,43+,46-/m1/s1

AuxInfo 1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,7,6,8,5,9,12,44,45,47,46,10,11,32,43,33,13,49,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,48,27,25,26,50,65,63,51,56,55,52,54,53,60,59,57,58,62,61,64/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;;d9;;s10;s1d2;s9d14;s3d4;s5s14;s6d11;s11;s7d10;s8d20;s15;d23;;;;;;s28;s29;;;s16s28s29;s25s32;s30s31;s32s33;s24;;;;;s17;;s44;;s46;s26;s27s36s39;s40s41s42s48;s12d18;d13s24;s26s33s35;s19s27;s25s43;s44s48;d25;d26;d27;s37;s20s46;s45s47;s21;s13s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s54;s55;s56;s60;/rC:21.5793,-2.3034,0;20.5643,-.8963,0;20.764,-2.8914,0;19.749,-1.4843,0;.8707,1.5185,0;6.844,-7.3127,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;23.8282,-.228,0;1.7371,0,0;21.4753,-1.3088,0;2.6039,-.5053,0;19.8448,-2.4849,0;1.7414,1.0089,0;6.3539,-6.441,0;7.864,-5.5863,0;;8.3643,-6.4581,0;22.2863,-.7238,0;22.2867,.2763,0;18.3238,-4.6498,0;15.7327,-5.13,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;18.1808,-5.9788,0;16.6973,-6.6343,0;2.5941,-2.2553,0;17.5128,-5.2348,0;3.8763,-3.8038,0;17.6766,-6.8441,0;21.4787,.8654,0;3.8529,-6.5537,0;13.1263,-6.6155,0;14.4903,-6.9892,0;13.4999,-5.2516,0;19.0338,-3.0699,0;13.3687,-4.7508,0;12.3687,-4.7453,0;9.3688,-4.7286,0;10.3688,-4.7342,0;14.8639,-5.6252,0;3.8614,-5.5537,0;13.9951,-6.1204,0;2.6125,1.5125,0;23.24,.5828,0;16.5959,-5.6348,0;5.354,-6.4324,0;18.2227,-3.6549,0;14.3687,-4.7564,0;19.236,-5.0596,0;15.7382,-4.13,0;5.3687,-4.7005,0;17.1318,-8.5071,0;8.3688,-4.723,0;11.3687,-4.7397,0;-.8653,-.5013,0;23.2356,-1.039,0;9.3642,-6.4666,0;22.0357,-2.5077,0;20.5145,-.3987,0;20.8161,-3.3887,0;19.2936,-1.278,0;.8707,2.0185,0;6.5897,-7.7432,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;24.3282,-.2288,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;18.5844,-6.274,0;18.5163,-5.608,0;16.1973,-6.6328,0;16.6439,-7.1314,0;2.1024,-2.1648,0;17.2652,-4.8004,0;4.3683,-3.8928,0;18.1327,-7.0489,0;21.7733,1.2694,0;21.1841,.4614,0;21.0747,1.16,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;12.8787,-6.1811,0;13.3739,-7.0499,0;12.6919,-6.8631,0;14.0559,-7.2367,0;14.9247,-6.7416,0;14.7378,-7.4236,0;13.9343,-5.004,0;13.0655,-5.4992,0;13.2523,-4.8172,0;19.3263,-3.4754,0;18.7412,-2.6644,0;13.3659,-5.2508,0;13.3715,-4.2508,0;12.3659,-5.2453,0;12.3715,-4.2453,0;9.3715,-4.2286,0;9.366,-5.2286,0;10.366,-5.2342,0;10.3715,-4.2342,0;15.1115,-6.0596,0;3.3614,-5.5494,0;5.1003,-6.8633,0;17.7667,-3.45,0;14.6211,-4.3248,0;17.4655,-8.8795,0;

Duplicates CHEMBL5192354_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p0.sdf

Formula	C₅₀H₆₀ClFN₆O₆S
MW	927.57
InChIKey	GJZQXFKPQUZJDK-QFRJJNLZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	131
Rotat_Bonds	22
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.52
logP	9.4784
PSA	183.25
MR	258.891
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.35438
PM7_Total_Energy_ev	-10749.65898
PM7_Electronic_Energy_ev	-149372.72014
PM7_Dipole_Debye	3.13324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	757.18
PM7_COSMO_Volue_cubic_ang	1159.67
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	3.2028977164927497
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethylamino]-3,3-dimethyl-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)NCCOCCOc4cc(ccc4Cl)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C50H60ClFN6O6S/c1-30(33-10-12-34(13-11-33)39-18-19-53-42-17-14-36(52)24-40(39)42)47(60)57-37-15-16-41(51)44(25-37)64-23-22-63-21-20-54-46(50(3,4)5)49(62)58-28-38(59)26-43(58)48(61)55-27-32-6-8-35(9-7-32)45-31(2)56-29-65-45/h6-9,14-19,24-25,29-30,33-34,38,43,46,54,59H,10-13,20-23,26-28H2,1-5H3,(H,55,61)(H,57,60)/f/h55,57H
InChI_3D	1S/C50H60ClFN6O6S/c1-30(33-10-12-34(13-11-33)39-18-19-53-42-17-14-36(52)24-40(39)42)47(60)57-37-15-16-41(51)44(25-37)64-23-22-63-21-20-54-46(50(3,4)5)49(62)58-28-38(59)26-43(58)48(61)55-27-32-6-8-35(9-7-32)45-31(2)56-29-65-45/h6-9,14-19,24-25,29-30,33-34,38,43,46,54,59H,10-13,20-23,26-28H2,1-5H3,(H,55,61)(H,57,60)/t30-,33-,34+,38-,43+,46-/m1/s1
AuxInfo	1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,7,6,8,5,9,12,44,45,47,46,10,11,32,43,33,13,49,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,48,27,25,26,50,65,63,51,56,55,52,54,53,60,59,57,58,62,61,64/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;;d9;;s10;s1d2;s9d14;s3d4;s5s14;s6d11;s11;s7d10;s8d20;s15;d23;;;;;;s28;s29;;;s16s28s29;s25s32;s30s31;s32s33;s24;;;;;s17;;s44;;s46;s26;s27s36s39;s40s41s42s48;s12d18;d13s24;s26s33s35;s19s27;s25s43;s44s48;d25;d26;d27;s37;s20s46;s45s47;s21;s13s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s54;s55;s56;s60;/rC:21.5793,-2.3034,0;20.5643,-.8963,0;20.764,-2.8914,0;19.749,-1.4843,0;.8707,1.5185,0;6.844,-7.3127,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;23.8282,-.228,0;1.7371,0,0;21.4753,-1.3088,0;2.6039,-.5053,0;19.8448,-2.4849,0;1.7414,1.0089,0;6.3539,-6.441,0;7.864,-5.5863,0;;8.3643,-6.4581,0;22.2863,-.7238,0;22.2867,.2763,0;18.3238,-4.6498,0;15.7327,-5.13,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;18.1808,-5.9788,0;16.6973,-6.6343,0;2.5941,-2.2553,0;17.5128,-5.2348,0;3.8763,-3.8038,0;17.6766,-6.8441,0;21.4787,.8654,0;3.8529,-6.5537,0;13.1263,-6.6155,0;14.4903,-6.9892,0;13.4999,-5.2516,0;19.0338,-3.0699,0;13.3687,-4.7508,0;12.3687,-4.7453,0;9.3688,-4.7286,0;10.3688,-4.7342,0;14.8639,-5.6252,0;3.8614,-5.5537,0;13.9951,-6.1204,0;2.6125,1.5125,0;23.24,.5828,0;16.5959,-5.6348,0;5.354,-6.4324,0;18.2227,-3.6549,0;14.3687,-4.7564,0;19.236,-5.0596,0;15.7382,-4.13,0;5.3687,-4.7005,0;17.1318,-8.5071,0;8.3688,-4.723,0;11.3687,-4.7397,0;-.8653,-.5013,0;23.2356,-1.039,0;9.3642,-6.4666,0;22.0357,-2.5077,0;20.5145,-.3987,0;20.8161,-3.3887,0;19.2936,-1.278,0;.8707,2.0185,0;6.5897,-7.7432,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;24.3282,-.2288,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;18.5844,-6.274,0;18.5163,-5.608,0;16.1973,-6.6328,0;16.6439,-7.1314,0;2.1024,-2.1648,0;17.2652,-4.8004,0;4.3683,-3.8928,0;18.1327,-7.0489,0;21.7733,1.2694,0;21.1841,.4614,0;21.0747,1.16,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;12.8787,-6.1811,0;13.3739,-7.0499,0;12.6919,-6.8631,0;14.0559,-7.2367,0;14.9247,-6.7416,0;14.7378,-7.4236,0;13.9343,-5.004,0;13.0655,-5.4992,0;13.2523,-4.8172,0;19.3263,-3.4754,0;18.7412,-2.6644,0;13.3659,-5.2508,0;13.3715,-4.2508,0;12.3659,-5.2453,0;12.3715,-4.2453,0;9.3715,-4.2286,0;9.366,-5.2286,0;10.366,-5.2342,0;10.3715,-4.2342,0;15.1115,-6.0596,0;3.3614,-5.5494,0;5.1003,-6.8633,0;17.7667,-3.45,0;14.6211,-4.3248,0;17.4655,-8.8795,0;
Duplicates	CHEMBL5192354_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p0.sdf