CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193035_p7 (2535491)

Formula C₂₈H₃₃FN₅OS

MW 506.66

InChIKey YMNZSMDCUPSYNR-HWATYBFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.65

logP 7.0934

PSA 91.63

MR 150.531

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.75035

PM7_Total_Energy_ev -5747.1341

PM7_Electronic_Energy_ev -53322.72036

PM7_Dipole_Debye 19.09047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 535.14

PM7_COSMO_Volue_cubic_ang 603.41

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 6.161

PM7_Global_Hardness_ev 3.0805

PM7_Global_Softness_ev 0.32462262619704596

PM7_Chemical_Potential_ev -6.8555

PM7_Electronigativity_ev 6.8555

PM7_Back_Donation_Energy_ev -0.770125

PM7_Electrophilicity_ev 7.6282876562246384

OPENEYE_Name 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea

SMILES c1cc2c(cc1c3nc(cs3)C[NH+]4CCC(CC4)C)c(cn2CC)NC(=O)NCc5ccc(cc5)F

Canonical_SMILES CCn1cc(c2c1ccc(c2)c1scc(n1)C[N@@H+]1CC[C@H](CC1)C)NC(=O)NCc1ccc(cc1)F

InChI 1/C28H32FN5OS/c1-3-34-17-25(32-28(35)30-15-20-4-7-22(29)8-5-20)24-14-21(6-9-26(24)34)27-31-23(18-36-27)16-33-12-10-19(2)11-13-33/h4-9,14,17-19H,3,10-13,15-16H2,1-2H3,(H2,30,32,35)/p+1/fC28H33FN5OS/h30,32-33H/q+1

InChI_3D 1S/C28H32FN5OS/c1-3-34-17-25(32-28(35)30-15-20-4-7-22(29)8-5-20)24-14-21(6-9-26(24)34)27-31-23(18-36-27)16-33-12-10-19(2)11-13-33/h4-9,14,17-19H,3,10-13,15-16H2,1-2H3,(H2,30,32,35)/p+1

AuxInfo 1/1/N:25,24,28,2,3,1,5,6,4,19,20,21,22,7,26,27,8,9,23,12,11,15,16,10,14,13,17,18,35,33,29,32,31,30,34,36/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7;s1d7;s2d3;s4d10;d8s10;s5d6;d9;s11;;;;s19;s20;s19s20;s23;;s12;s16;s25;s16d17;s8s13s28;s21s22s27;s14s18;s18s26;d18;s15;s9s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s31;/rC:0,1.0058,0;6.5524,-3.7905,0;6.9132,-2.0934,0;.868,1.5138,0;7.5356,-3.9996,0;7.8964,-2.3025,0;.868,-.4978,0;3.2858,.5023,0;-2.4486,-.8424,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;8.2126,-3.2566,0;-1.9485,-1.7084,0;-.8653,-.5013,0;3.9809,-1.4715,0;-4.8034,-4.1048,0;-4.0436,-5.6646,0;-3.8997,-3.6647,0;-3.1399,-5.2245,0;-4.8707,-5.1026,0;-5.5849,-6.7002,0;3.3118,3.219,0;5.268,-2.6306,0;-2.3539,-2.6225,0;3.0028,2.268,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.0633,-4.2222,0;3.0028,-1.2636,0;4.2899,-2.4226,0;4.6501,-.7284,0;9.1907,-3.4646,0;-1.7839,-.0949,0;-.4337,1.2545,0;6.2172,-4.1616,0;6.758,-1.6181,0;.868,2.0138,0;7.6887,-4.4755,0;8.2299,-1.9299,0;.8677,-.9978,0;3.7858,.5023,0;-2.946,-.7917,0;-5.3005,-4.1578,0;-4.9414,-3.6243,0;-3.7503,-6.0696,0;-4.3918,-6.0235,0;-4.1941,-3.2606,0;-3.5536,-3.3038,0;-2.6424,-5.1744,0;-3.0033,-5.7054,0;-5.3559,-4.9818,0;-5.1284,-6.9043,0;-6.0414,-6.4962,0;-5.789,-7.1567,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-1.8968,-2.8252,0;-2.8109,-2.4198,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-2.5785,-4.3444,0;

Duplicates CHEMBL5193035_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p7.sdf

Formula	C₂₈H₃₃FN₅OS
MW	506.66
InChIKey	YMNZSMDCUPSYNR-HWATYBFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.65
logP	7.0934
PSA	91.63
MR	150.531
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.75035
PM7_Total_Energy_ev	-5747.1341
PM7_Electronic_Energy_ev	-53322.72036
PM7_Dipole_Debye	19.09047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	535.14
PM7_COSMO_Volue_cubic_ang	603.41
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	6.161
PM7_Global_Hardness_ev	3.0805
PM7_Global_Softness_ev	0.32462262619704596
PM7_Chemical_Potential_ev	-6.8555
PM7_Electronigativity_ev	6.8555
PM7_Back_Donation_Energy_ev	-0.770125
PM7_Electrophilicity_ev	7.6282876562246384
OPENEYE_Name	1-[1-ethyl-5-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILES	c1cc2c(cc1c3nc(cs3)C[NH+]4CCC(CC4)C)c(cn2CC)NC(=O)NCc5ccc(cc5)F
Canonical_SMILES	CCn1cc(c2c1ccc(c2)c1scc(n1)C[N@@H+]1CC[C@H](CC1)C)NC(=O)NCc1ccc(cc1)F
InChI	1/C28H32FN5OS/c1-3-34-17-25(32-28(35)30-15-20-4-7-22(29)8-5-20)24-14-21(6-9-26(24)34)27-31-23(18-36-27)16-33-12-10-19(2)11-13-33/h4-9,14,17-19H,3,10-13,15-16H2,1-2H3,(H2,30,32,35)/p+1/fC28H33FN5OS/h30,32-33H/q+1
InChI_3D	1S/C28H32FN5OS/c1-3-34-17-25(32-28(35)30-15-20-4-7-22(29)8-5-20)24-14-21(6-9-26(24)34)27-31-23(18-36-27)16-33-12-10-19(2)11-13-33/h4-9,14,17-19H,3,10-13,15-16H2,1-2H3,(H2,30,32,35)/p+1
AuxInfo	1/1/N:25,24,28,2,3,1,5,6,4,19,20,21,22,7,26,27,8,9,23,12,11,15,16,10,14,13,17,18,35,33,29,32,31,30,34,36/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7;s1d7;s2d3;s4d10;d8s10;s5d6;d9;s11;;;;s19;s20;s19s20;s23;;s12;s16;s25;s16d17;s8s13s28;s21s22s27;s14s18;s18s26;d18;s15;s9s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s31;/rC:0,1.0058,0;6.5524,-3.7905,0;6.9132,-2.0934,0;.868,1.5138,0;7.5356,-3.9996,0;7.8964,-2.3025,0;.868,-.4978,0;3.2858,.5023,0;-2.4486,-.8424,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;8.2126,-3.2566,0;-1.9485,-1.7084,0;-.8653,-.5013,0;3.9809,-1.4715,0;-4.8034,-4.1048,0;-4.0436,-5.6646,0;-3.8997,-3.6647,0;-3.1399,-5.2245,0;-4.8707,-5.1026,0;-5.5849,-6.7002,0;3.3118,3.219,0;5.268,-2.6306,0;-2.3539,-2.6225,0;3.0028,2.268,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.0633,-4.2222,0;3.0028,-1.2636,0;4.2899,-2.4226,0;4.6501,-.7284,0;9.1907,-3.4646,0;-1.7839,-.0949,0;-.4337,1.2545,0;6.2172,-4.1616,0;6.758,-1.6181,0;.868,2.0138,0;7.6887,-4.4755,0;8.2299,-1.9299,0;.8677,-.9978,0;3.7858,.5023,0;-2.946,-.7917,0;-5.3005,-4.1578,0;-4.9414,-3.6243,0;-3.7503,-6.0696,0;-4.3918,-6.0235,0;-4.1941,-3.2606,0;-3.5536,-3.3038,0;-2.6424,-5.1744,0;-3.0033,-5.7054,0;-5.3559,-4.9818,0;-5.1284,-6.9043,0;-6.0414,-6.4962,0;-5.789,-7.1567,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-1.8968,-2.8252,0;-2.8109,-2.4198,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-2.5785,-4.3444,0;
Duplicates	CHEMBL5193035_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p7.sdf