CHEMBL100124_p0 (129) |
Formula | C29H38N4O6S2 |
MW | 602.76 |
InChIKey | KSQKGGSXLVVQJS-WUSLAWIHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 79 |
Number_Heavy_Atoms | 41 |
Number_Rings | 4 |
Number_Bonds | 82 |
Rotat_Bonds | 18 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 10 |
HB_Donor | 5 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 2.62 |
logP | 5.5117 |
PSA | 176.85 |
MR | 164.17 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -169.14355 |
PM7_Total_Energy_ev | -6944.49298 |
PM7_Electronic_Energy_ev | -65210.31693 |
PM7_Dipole_Debye | 11.87351 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.532 |
PM7_LUMO_Energy_ev | -0.64 |
PM7_COSMO_Area_square_ang | 601.3 |
PM7_COSMO_Volue_cubic_ang | 717.25 |
PM7_Electron_Affinity_ev | 0.64 |
PM7_Ionization_Energy_ev | 8.532 |
PM7_Energy_Gap_ev | 7.892 |
PM7_Global_Hardness_ev | 3.946 |
PM7_Global_Softness_ev | 0.25342118601115055 |
PM7_Chemical_Potential_ev | -4.586 |
PM7_Electronigativity_ev | 4.586 |
PM7_Back_Donation_Energy_ev | -0.9865 |
PM7_Electrophilicity_ev | 2.6649006588950837 |
OPENEYE_Name | 1-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-[3-(2-thienyl)propyl]urea |
SMILES | c1cc(sc1)CCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O |
Canonical_SMILES | O[C@H](COc1ccc(cc1)O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)NCCCc1cccs1 |
InChI | 1/C29H38N4O6S2/c34-24-7-9-26(10-8-24)39-21-25(35)20-30-19-22-13-16-33(17-14-22)41(37,38)28-11-5-23(6-12-28)32-29(36)31-15-1-3-27-4-2-18-40-27/h2,4-12,18,22,25,30,34-35H,1,3,13-17,19-21H2,(H2,31,32,36)/f/h31-32H |
InChI_3D | 1S/C29H38N4O6S2/c34-24-7-9-26(10-8-24)39-21-25(35)20-30-19-22-13-16-33(17-14-22)41(37,38)28-11-5-23(6-12-28)32-29(36)31-15-1-3-27-4-2-18-40-27/h2,4-12,18,22,25,30,34-35H,1,3,13-17,19-21H2,(H2,31,32,36)/t25-/m0/s1 |
AuxInfo | 1/1/N:25,1,23,10,2,3,4,5,6,7,8,9,18,19,26,20,21,11,24,27,28,22,12,13,29,14,16,15,17,33,32,31,30,37,38,34,35,36,39,40,41/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(37,38)/F:m/E:m/CRV:41.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s1;d1;s2d3;s4d5;s6d7;s8d9;d10;;;;s18;s19;s18s19;s16;s22;s23;s25;;;s27s28;s20s21;s12s17;s17s26;s24s27;d17;;;s13;s29;s14s28;s11s16;s15s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s37;s38;/rC:5.4151,11.7264,0;.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;.8675,4.5181,0;-.8675,4.5181,0;4.4358,11.5168,0;5.9141,10.8598,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;0,4.0104,0;4.3301,10.5208,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4641,10.0208,0;1.1236,-1.3417,0;2.5981,9.5208,0;1.732,9.0208,0;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;0,2.0104,0;0,7.0208,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;5.2483,10.1131,0;0,3.0104,0;5.6185,12.1832,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.0642,11.8513,0;6.4114,10.8084,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.7141,9.5878,0;3.2141,10.4538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8481,9.0878,0;2.3481,9.9538,0;1.982,8.5878,0;1.482,9.4538,0;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;-.433,7.2708,0;.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0; |
Duplicates | CHEMBL100124_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.sdf |