CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199679_p0 (2542669)

Formula C₅₂H₆₄ClFN₆O₅S

MW 939.63

InChIKey DSBCWYFZRKBIIN-IOTDILELNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 66

Number_Rings 7

Number_Bonds 136

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.53

logP 11.0222

PSA 174.02

MR 267.42

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.89804

PM7_Total_Energy_ev -10755.35599

PM7_Electronic_Energy_ev -129343.26041

PM7_Dipole_Debye 2.15176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 916.05

PM7_COSMO_Volue_cubic_ang 1171.75

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.4374429974943954

OPENEYE_Name (2~{R},4~{S})-1-[(2~{R})-2-[6-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]hexylamino]-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)NCCCCCCOc4cc(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)NCCCCCCOc1cc(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)/f/h57,59H

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)/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:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:23.1917,-1.1202,0;22.1767,.2869,0;22.3765,-1.7083,0;21.3615,-.3011,0;.8707,1.5185,0;6.8482,-6.5627,0;0,1.0089,0;7.8534,-6.5712,0;3.4805,-.0073,0;.8707,-.4993,0;6.863,-4.8277,0;3.4848,1.0014,0;25.4406,.9552,0;1.7371,0,0;23.0877,-.1256,0;2.6039,-.5053,0;21.4572,-1.3017,0;1.7414,1.0089,0;6.3581,-5.691,0;7.8682,-4.8363,0;;8.3685,-5.7081,0;23.8987,.4594,0;23.8991,1.4594,0;19.9363,-3.4666,0;16.7368,-4.3856,0;4.8656,-4.8122,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;19.185,-5.2344,0;17.7014,-5.8899,0;2.5983,-1.5053,0;18.517,-4.4903,0;3.8805,-3.0538,0;18.6808,-6.0997,0;23.0911,2.0486,0;3.8571,-5.8037,0;14.1305,-5.8711,0;14.5041,-4.5071,0;15.4944,-6.2447,0;20.6462,-1.8867,0;12.3729,-3.9953,0;11.3729,-3.9897,0;13.3729,-4.0008,0;10.3729,-3.9842,0;14.3729,-4.0064,0;9.3729,-3.9786,0;15.868,-4.8808,0;3.8656,-4.8037,0;14.9992,-5.3759,0;2.6125,1.5125,0;24.8525,1.766,0;17.6001,-4.8904,0;5.3582,-5.6825,0;19.8352,-2.4717,0;15.3729,-4.012,0;20.8484,-3.8764,0;16.7424,-3.3856,0;5.3729,-3.9505,0;18.136,-7.7627,0;8.373,-3.9731,0;-.8653,-.5013,0;24.848,.1442,0;9.3684,-5.7166,0;23.6481,-1.3245,0;22.1269,.7844,0;22.4285,-2.2055,0;20.906,-.0948,0;.8707,2.0185,0;6.5939,-6.9932,0;-.4338,1.2576,0;8.0984,-7.0071,0;3.9121,-.2597,0;.8712,-.9993,0;6.6161,-4.393,0;3.9191,1.2491,0;25.9406,.9543,0;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;19.5886,-5.5295,0;19.5204,-4.8636,0;17.2014,-5.8884,0;17.648,-6.387,0;2.1066,-1.4148,0;18.2693,-4.056,0;4.3725,-3.1428,0;19.1369,-6.3045,0;22.7965,1.6446,0;23.3857,2.4526,0;22.6871,2.3432,0;4.3571,-5.8079,0;3.3571,-5.7994,0;3.8528,-6.3036,0;14.378,-6.3055,0;13.8829,-5.4367,0;13.6961,-6.1187,0;14.0697,-4.7547,0;14.9385,-4.2596,0;14.2565,-4.0728,0;15.9288,-5.9971,0;15.06,-6.4923,0;15.742,-6.6791,0;20.9387,-2.2922,0;20.3537,-1.4812,0;12.3701,-4.4953,0;12.3757,-3.4953,0;11.3757,-3.4897,0;11.3701,-4.4897,0;13.3701,-4.5008,0;13.3757,-3.5009,0;10.3757,-3.4842,0;10.3702,-4.4842,0;14.3701,-4.5064,0;14.3757,-3.5064,0;9.3757,-3.4786,0;9.3702,-4.4786,0;16.1156,-5.3152,0;3.3656,-4.7994,0;5.1045,-6.1133,0;19.3791,-2.2668,0;15.6253,-3.5804,0;18.4696,-8.1351,0;

Duplicates CHEMBL5199679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p0.sdf

Formula	C₅₂H₆₄ClFN₆O₅S
MW	939.63
InChIKey	DSBCWYFZRKBIIN-IOTDILELNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	66
Number_Rings	7
Number_Bonds	136
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.53
logP	11.0222
PSA	174.02
MR	267.42
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.89804
PM7_Total_Energy_ev	-10755.35599
PM7_Electronic_Energy_ev	-129343.26041
PM7_Dipole_Debye	2.15176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	916.05
PM7_COSMO_Volue_cubic_ang	1171.75
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.4374429974943954
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{R})-2-[6-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]hexylamino]-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)NCCCCCCOc4cc(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)NCCCCCCOc1cc(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)/f/h57,59H
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)/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:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:23.1917,-1.1202,0;22.1767,.2869,0;22.3765,-1.7083,0;21.3615,-.3011,0;.8707,1.5185,0;6.8482,-6.5627,0;0,1.0089,0;7.8534,-6.5712,0;3.4805,-.0073,0;.8707,-.4993,0;6.863,-4.8277,0;3.4848,1.0014,0;25.4406,.9552,0;1.7371,0,0;23.0877,-.1256,0;2.6039,-.5053,0;21.4572,-1.3017,0;1.7414,1.0089,0;6.3581,-5.691,0;7.8682,-4.8363,0;;8.3685,-5.7081,0;23.8987,.4594,0;23.8991,1.4594,0;19.9363,-3.4666,0;16.7368,-4.3856,0;4.8656,-4.8122,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;19.185,-5.2344,0;17.7014,-5.8899,0;2.5983,-1.5053,0;18.517,-4.4903,0;3.8805,-3.0538,0;18.6808,-6.0997,0;23.0911,2.0486,0;3.8571,-5.8037,0;14.1305,-5.8711,0;14.5041,-4.5071,0;15.4944,-6.2447,0;20.6462,-1.8867,0;12.3729,-3.9953,0;11.3729,-3.9897,0;13.3729,-4.0008,0;10.3729,-3.9842,0;14.3729,-4.0064,0;9.3729,-3.9786,0;15.868,-4.8808,0;3.8656,-4.8037,0;14.9992,-5.3759,0;2.6125,1.5125,0;24.8525,1.766,0;17.6001,-4.8904,0;5.3582,-5.6825,0;19.8352,-2.4717,0;15.3729,-4.012,0;20.8484,-3.8764,0;16.7424,-3.3856,0;5.3729,-3.9505,0;18.136,-7.7627,0;8.373,-3.9731,0;-.8653,-.5013,0;24.848,.1442,0;9.3684,-5.7166,0;23.6481,-1.3245,0;22.1269,.7844,0;22.4285,-2.2055,0;20.906,-.0948,0;.8707,2.0185,0;6.5939,-6.9932,0;-.4338,1.2576,0;8.0984,-7.0071,0;3.9121,-.2597,0;.8712,-.9993,0;6.6161,-4.393,0;3.9191,1.2491,0;25.9406,.9543,0;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;19.5886,-5.5295,0;19.5204,-4.8636,0;17.2014,-5.8884,0;17.648,-6.387,0;2.1066,-1.4148,0;18.2693,-4.056,0;4.3725,-3.1428,0;19.1369,-6.3045,0;22.7965,1.6446,0;23.3857,2.4526,0;22.6871,2.3432,0;4.3571,-5.8079,0;3.3571,-5.7994,0;3.8528,-6.3036,0;14.378,-6.3055,0;13.8829,-5.4367,0;13.6961,-6.1187,0;14.0697,-4.7547,0;14.9385,-4.2596,0;14.2565,-4.0728,0;15.9288,-5.9971,0;15.06,-6.4923,0;15.742,-6.6791,0;20.9387,-2.2922,0;20.3537,-1.4812,0;12.3701,-4.4953,0;12.3757,-3.4953,0;11.3757,-3.4897,0;11.3701,-4.4897,0;13.3701,-4.5008,0;13.3757,-3.5009,0;10.3757,-3.4842,0;10.3702,-4.4842,0;14.3701,-4.5064,0;14.3757,-3.5064,0;9.3757,-3.4786,0;9.3702,-4.4786,0;16.1156,-5.3152,0;3.3656,-4.7994,0;5.1045,-6.1133,0;19.3791,-2.2668,0;15.6253,-3.5804,0;18.4696,-8.1351,0;
Duplicates	CHEMBL5199679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199679_p0.sdf