CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199679_p7 (2542670)

Formula C₅₂H₆₅ClFN₆O₅S

MW 940.64

InChIKey DSBCWYFZRKBIIN-YQTIUXTKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 131

Number_Heavy_Atoms 66

Number_Rings 7

Number_Bonds 137

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.53

logP 9.6051

PSA 178.6

MR 268.678

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.21803

PM7_Total_Energy_ev -10762.69341

PM7_Electronic_Energy_ev -129957.76751

PM7_Dipole_Debye 25.40396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.167

PM7_LUMO_Energy_ev -3.48

PM7_COSMO_Area_square_ang 913.71

PM7_COSMO_Volue_cubic_ang 1177.02

PM7_Electron_Affinity_ev 3.48

PM7_Ionization_Energy_ev 10.167

PM7_Energy_Gap_ev 6.687

PM7_Global_Hardness_ev 3.3435

PM7_Global_Softness_ev 0.2990877822640945

PM7_Chemical_Potential_ev -6.8235

PM7_Electronigativity_ev 6.8235

PM7_Back_Donation_Energy_ev -0.835875

PM7_Electrophilicity_ev 6.962786339165545

OPENEYE_Name 6-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]hexyl-[(1~{R})-1-[(2~{R},4~{S})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]ammonium

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)[NH2+]CCCCCCOc4cc(ccc4Cl)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O

Canonical_SMILES O[C@H]1C[C@@H](N(C1)C(=O)[C@@H](C(C)(C)C)[NH2+]CCCCCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C52H64ClFN6O5S/c1-32(35-14-16-36(17-15-35)41-22-24-55-44-21-18-38(54)26-42(41)44)49(62)59-39-19-20-43(53)46(27-39)65-25-9-7-6-8-23-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-10-12-37(13-11-34)47-33(2)58-31-66-47/h10-13,18-22,24,26-27,31-32,35-36,40,45,48,56,61H,6-9,14-17,23,25,28-30H2,1-5H3,(H,57,63)(H,59,62)/p+1/fC52H65ClFN6O5S/h56-57,59H/q+1

InChI_3D 1S/C52H64ClFN6O5S/c1-32(35-14-16-36(17-15-35)41-22-24-55-44-21-18-38(54)26-42(41)44)49(62)59-39-19-20-43(53)46(27-39)65-25-9-7-6-8-23-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-10-12-37(13-11-34)47-33(2)58-31-66-47/h10-13,18-22,24,26-27,31-32,35-36,40,45,48,56,61H,6-9,14-17,23,25,28-30H2,1-5H3,(H,57,63)(H,59,62)/p+1/t32-,35-,36+,40+,45-,48+/m1/s1

AuxInfo 1/1/N:39,38,40,41,42,44,45,46,47,3,4,1,2,30,31,28,29,7,6,8,5,9,48,12,49,10,11,32,43,33,13,51,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,50,27,25,26,52,66,64,53,58,57,54,56,55,62,61,59,60,63,65/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s45;s46;s47;s26;s27s36s39;s40s41s42s50;s12d18;d13s24;s26s33s35;s19s27;s25s43;s48s50;d25;d26;d27;s37;s20s49;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;s48;s49;s49;s50;s51;s56;s57;s58;s62;s58;/rC:14.6345,-12.99,0;16.3574,-13.1948,0;14.7532,-11.9918,0;16.476,-12.1966,0;.8707,1.5185,0;6.8694,-4.0778,0;0,1.0089,0;7.8745,-4.0863,0;3.4805,-.0073,0;.8707,-.4993,0;6.8546,-5.8127,0;3.4848,1.0014,0;15.6338,-16.1682,0;1.7371,0,0;15.4372,-13.5864,0;2.6039,-.5053,0;15.6745,-11.59,0;1.7414,1.0089,0;6.3645,-4.941,0;7.8598,-5.8212,0;;8.3748,-4.9581,0;15.3192,-14.5794,0;14.445,-15.0649,0;15.1096,-9.0053,0;14.3609,-5.7618,0;4.8719,-4.0622,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;16.2909,-7.4907,0;16.1442,-5.8754,0;2.5983,-1.5053,0;15.3162,-7.2675,0;3.8805,-3.0538,0;16.8029,-6.6299,0;13.5377,-14.6443,0;3.8635,-5.0537,0;14.3953,-2.762,0;15.3837,-3.7734,0;13.3839,-3.7504,0;15.7926,-10.597,0;12.3496,-6.7388,0;11.3496,-6.7273,0;12.361,-5.7389,0;10.3497,-6.7159,0;12.3725,-4.7389,0;9.3498,-6.7044,0;14.3723,-4.7618,0;3.872,-4.0537,0;14.3838,-3.7619,0;2.6125,1.5125,0;14.6395,-16.0473,0;15.2211,-6.2717,0;5.3645,-4.9325,0;15.9106,-9.604,0;13.3724,-4.7504,0;14.1906,-9.3996,0;13.4892,-6.2518,0;5.3793,-3.2005,0;17.9927,-5.3466,0;8.3498,-6.6929,0;-.8653,-.5013,0;16.0554,-15.2565,0;9.3748,-4.9666,0;14.1753,-13.1878,0;16.7574,-13.4947,0;14.3518,-11.6936,0;16.9361,-12.0008,0;.8707,2.0185,0;6.6224,-3.643,0;-.4338,1.2576,0;8.1269,-3.6547,0;3.9121,-.2597,0;.8712,-.9993,0;6.6003,-6.2432,0;3.9191,1.2491,0;15.8771,-16.6049,0;1.8166,-2.1881,0;1.9232,-2.8223,0;4.0182,-1.0876,0;3.4149,-.8646,0;2.4534,-3.4623,0;3.0546,-3.6876,0;4.6572,-2.3606,0;4.548,-1.7279,0;16.7448,-7.7003,0;16.1294,-7.9639,0;15.9004,-5.4389,0;16.553,-5.5875,0;2.1066,-1.4148,0;14.8162,-7.2617,0;4.3725,-3.1428,0;17.2033,-6.9294,0;13.3274,-15.0979,0;13.7481,-14.1907,0;13.0841,-14.4339,0;4.3634,-5.0579,0;3.3635,-5.0494,0;3.8592,-5.5537,0;13.8953,-2.7562,0;14.8952,-2.7677,0;14.401,-2.262,0;15.3895,-3.2734,0;15.378,-4.2733,0;15.8837,-3.7791,0;13.3781,-4.2504,0;13.3896,-3.2505,0;12.8839,-3.7447,0;15.2961,-10.538,0;16.2891,-10.656,0;12.8495,-6.7445,0;12.3438,-7.2388,0;11.3439,-7.2273,0;11.3553,-6.2274,0;12.861,-5.7446,0;11.861,-5.7331,0;10.344,-7.2158,0;10.3554,-6.2159,0;12.3782,-4.239,0;11.8725,-4.7332,0;9.344,-7.2044,0;9.3555,-6.2044,0;14.8723,-4.7676,0;3.372,-4.0495,0;5.1109,-5.3634,0;16.3701,-9.4069,0;13.3781,-4.2504,0;18.4802,-5.4577,0;13.3667,-5.2503,0;

Duplicates CHEMBL5199679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p7.sdf

Formula	C₅₂H₆₅ClFN₆O₅S
MW	940.64
InChIKey	DSBCWYFZRKBIIN-YQTIUXTKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	131
Number_Heavy_Atoms	66
Number_Rings	7
Number_Bonds	137
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.53
logP	9.6051
PSA	178.6
MR	268.678
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.21803
PM7_Total_Energy_ev	-10762.69341
PM7_Electronic_Energy_ev	-129957.76751
PM7_Dipole_Debye	25.40396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.167
PM7_LUMO_Energy_ev	-3.48
PM7_COSMO_Area_square_ang	913.71
PM7_COSMO_Volue_cubic_ang	1177.02
PM7_Electron_Affinity_ev	3.48
PM7_Ionization_Energy_ev	10.167
PM7_Energy_Gap_ev	6.687
PM7_Global_Hardness_ev	3.3435
PM7_Global_Softness_ev	0.2990877822640945
PM7_Chemical_Potential_ev	-6.8235
PM7_Electronigativity_ev	6.8235
PM7_Back_Donation_Energy_ev	-0.835875
PM7_Electrophilicity_ev	6.962786339165545
OPENEYE_Name	6-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]hexyl-[(1~{R})-1-[(2~{R},4~{S})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]ammonium
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)[NH2+]CCCCCCOc4cc(ccc4Cl)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O
Canonical_SMILES	O[C@H]1C[C@@H](N(C1)C(=O)[C@@H](C(C)(C)C)[NH2+]CCCCCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C52H64ClFN6O5S/c1-32(35-14-16-36(17-15-35)41-22-24-55-44-21-18-38(54)26-42(41)44)49(62)59-39-19-20-43(53)46(27-39)65-25-9-7-6-8-23-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-10-12-37(13-11-34)47-33(2)58-31-66-47/h10-13,18-22,24,26-27,31-32,35-36,40,45,48,56,61H,6-9,14-17,23,25,28-30H2,1-5H3,(H,57,63)(H,59,62)/p+1/fC52H65ClFN6O5S/h56-57,59H/q+1
InChI_3D	1S/C52H64ClFN6O5S/c1-32(35-14-16-36(17-15-35)41-22-24-55-44-21-18-38(54)26-42(41)44)49(62)59-39-19-20-43(53)46(27-39)65-25-9-7-6-8-23-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-10-12-37(13-11-34)47-33(2)58-31-66-47/h10-13,18-22,24,26-27,31-32,35-36,40,45,48,56,61H,6-9,14-17,23,25,28-30H2,1-5H3,(H,57,63)(H,59,62)/p+1/t32-,35-,36+,40+,45-,48+/m1/s1
AuxInfo	1/1/N:39,38,40,41,42,44,45,46,47,3,4,1,2,30,31,28,29,7,6,8,5,9,48,12,49,10,11,32,43,33,13,51,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,50,27,25,26,52,66,64,53,58,57,54,56,55,62,61,59,60,63,65/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s45;s46;s47;s26;s27s36s39;s40s41s42s50;s12d18;d13s24;s26s33s35;s19s27;s25s43;s48s50;d25;d26;d27;s37;s20s49;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;s48;s49;s49;s50;s51;s56;s57;s58;s62;s58;/rC:14.6345,-12.99,0;16.3574,-13.1948,0;14.7532,-11.9918,0;16.476,-12.1966,0;.8707,1.5185,0;6.8694,-4.0778,0;0,1.0089,0;7.8745,-4.0863,0;3.4805,-.0073,0;.8707,-.4993,0;6.8546,-5.8127,0;3.4848,1.0014,0;15.6338,-16.1682,0;1.7371,0,0;15.4372,-13.5864,0;2.6039,-.5053,0;15.6745,-11.59,0;1.7414,1.0089,0;6.3645,-4.941,0;7.8598,-5.8212,0;;8.3748,-4.9581,0;15.3192,-14.5794,0;14.445,-15.0649,0;15.1096,-9.0053,0;14.3609,-5.7618,0;4.8719,-4.0622,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;16.2909,-7.4907,0;16.1442,-5.8754,0;2.5983,-1.5053,0;15.3162,-7.2675,0;3.8805,-3.0538,0;16.8029,-6.6299,0;13.5377,-14.6443,0;3.8635,-5.0537,0;14.3953,-2.762,0;15.3837,-3.7734,0;13.3839,-3.7504,0;15.7926,-10.597,0;12.3496,-6.7388,0;11.3496,-6.7273,0;12.361,-5.7389,0;10.3497,-6.7159,0;12.3725,-4.7389,0;9.3498,-6.7044,0;14.3723,-4.7618,0;3.872,-4.0537,0;14.3838,-3.7619,0;2.6125,1.5125,0;14.6395,-16.0473,0;15.2211,-6.2717,0;5.3645,-4.9325,0;15.9106,-9.604,0;13.3724,-4.7504,0;14.1906,-9.3996,0;13.4892,-6.2518,0;5.3793,-3.2005,0;17.9927,-5.3466,0;8.3498,-6.6929,0;-.8653,-.5013,0;16.0554,-15.2565,0;9.3748,-4.9666,0;14.1753,-13.1878,0;16.7574,-13.4947,0;14.3518,-11.6936,0;16.9361,-12.0008,0;.8707,2.0185,0;6.6224,-3.643,0;-.4338,1.2576,0;8.1269,-3.6547,0;3.9121,-.2597,0;.8712,-.9993,0;6.6003,-6.2432,0;3.9191,1.2491,0;15.8771,-16.6049,0;1.8166,-2.1881,0;1.9232,-2.8223,0;4.0182,-1.0876,0;3.4149,-.8646,0;2.4534,-3.4623,0;3.0546,-3.6876,0;4.6572,-2.3606,0;4.548,-1.7279,0;16.7448,-7.7003,0;16.1294,-7.9639,0;15.9004,-5.4389,0;16.553,-5.5875,0;2.1066,-1.4148,0;14.8162,-7.2617,0;4.3725,-3.1428,0;17.2033,-6.9294,0;13.3274,-15.0979,0;13.7481,-14.1907,0;13.0841,-14.4339,0;4.3634,-5.0579,0;3.3635,-5.0494,0;3.8592,-5.5537,0;13.8953,-2.7562,0;14.8952,-2.7677,0;14.401,-2.262,0;15.3895,-3.2734,0;15.378,-4.2733,0;15.8837,-3.7791,0;13.3781,-4.2504,0;13.3896,-3.2505,0;12.8839,-3.7447,0;15.2961,-10.538,0;16.2891,-10.656,0;12.8495,-6.7445,0;12.3438,-7.2388,0;11.3439,-7.2273,0;11.3553,-6.2274,0;12.861,-5.7446,0;11.861,-5.7331,0;10.344,-7.2158,0;10.3554,-6.2159,0;12.3782,-4.239,0;11.8725,-4.7332,0;9.344,-7.2044,0;9.3555,-6.2044,0;14.8723,-4.7676,0;3.372,-4.0495,0;5.1109,-5.3634,0;16.3701,-9.4069,0;13.3781,-4.2504,0;18.4802,-5.4577,0;13.3667,-5.2503,0;
Duplicates	CHEMBL5199679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p7.sdf