CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193035_p0 (2535490)

Formula C₂₈H₃₂FN₅OS

MW 505.65

InChIKey YMNZSMDCUPSYNR-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.65

logP 6.8792

PSA 90.43

MR 149.568

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.44608

PM7_Total_Energy_ev -5739.29123

PM7_Electronic_Energy_ev -52322.24147

PM7_Dipole_Debye 3.49564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.856

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 534.85

PM7_COSMO_Volue_cubic_ang 605.61

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 7.856

PM7_Energy_Gap_ev 7.103

PM7_Global_Hardness_ev 3.5515

PM7_Global_Softness_ev 0.2815711671124877

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -0.887875

PM7_Electrophilicity_ev 2.608576692946642

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

SMILES c1cc2c(cc1c3nc(cs3)CN4CCC(CC4)C)c(cn2CC)NC(=O)NCc5ccc(cc5)F

Canonical_SMILES CCn1cc(c2c1ccc(c2)c1scc(n1)CN1CCC(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)/f/h30,32H

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)

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.1656,-4.5679,0;-2.5796,-5.2713,0;-3.7581,-3.649,0;-2.1721,-4.3524,0;-3.5743,-5.3744,0;-3.0912,-7.0564,0;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;-2.7593,-3.5366,0;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;-4.5118,-4.9288,0;-4.5808,-4.2893,0;-2.0944,-5.3921,0;-2.6147,-5.7701,0;-4.2437,-3.5297,0;-3.7259,-3.1501,0;-1.8239,-3.9936,0;-1.7577,-4.6322,0;-4.0232,-5.5947,0;-2.6106,-6.9183,0;-3.5717,-7.1944,0;-2.9531,-7.5369,0;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;

Duplicates CHEMBL5193035_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p0.sdf

Formula	C₂₈H₃₂FN₅OS
MW	505.65
InChIKey	YMNZSMDCUPSYNR-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.65
logP	6.8792
PSA	90.43
MR	149.568
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.44608
PM7_Total_Energy_ev	-5739.29123
PM7_Electronic_Energy_ev	-52322.24147
PM7_Dipole_Debye	3.49564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.856
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	534.85
PM7_COSMO_Volue_cubic_ang	605.61
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	7.856
PM7_Energy_Gap_ev	7.103
PM7_Global_Hardness_ev	3.5515
PM7_Global_Softness_ev	0.2815711671124877
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-0.887875
PM7_Electrophilicity_ev	2.608576692946642
OPENEYE_Name	1-[1-ethyl-5-[4-[(4-methyl-1-piperidyl)methyl]thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILES	c1cc2c(cc1c3nc(cs3)CN4CCC(CC4)C)c(cn2CC)NC(=O)NCc5ccc(cc5)F
Canonical_SMILES	CCn1cc(c2c1ccc(c2)c1scc(n1)CN1CCC(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)/f/h30,32H
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)
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.1656,-4.5679,0;-2.5796,-5.2713,0;-3.7581,-3.649,0;-2.1721,-4.3524,0;-3.5743,-5.3744,0;-3.0912,-7.0564,0;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;-2.7593,-3.5366,0;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;-4.5118,-4.9288,0;-4.5808,-4.2893,0;-2.0944,-5.3921,0;-2.6147,-5.7701,0;-4.2437,-3.5297,0;-3.7259,-3.1501,0;-1.8239,-3.9936,0;-1.7577,-4.6322,0;-4.0232,-5.5947,0;-2.6106,-6.9183,0;-3.5717,-7.1944,0;-2.9531,-7.5369,0;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;
Duplicates	CHEMBL5193035_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193035_p0.sdf