CHEMBL100351_p7 (377) |
Formula | C30H34N4O8S2 |
MW | 642.74 |
InChIKey | ANBDOUDERJFOEE-VJSLDGLSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 79 |
Number_Heavy_Atoms | 44 |
Number_Rings | 5 |
Number_Bonds | 83 |
Rotat_Bonds | 14 |
Unbranched_Chain | 3 |
Chiral_Centers | 1 |
ONatoms | 12 |
HB_Donor | 5 |
HB_Acceptor | 8 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 2.24 |
logP | 4.276 |
PSA | 199.61 |
MR | 171.675 |
ABS | 0.17 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -204.11686 |
PM7_Total_Energy_ev | -7601.79578 |
PM7_Electronic_Energy_ev | -86625.21544 |
PM7_Dipole_Debye | 10.15712 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.28 |
PM7_LUMO_Energy_ev | -1.122 |
PM7_COSMO_Area_square_ang | 479.42 |
PM7_COSMO_Volue_cubic_ang | 735.82 |
PM7_Electron_Affinity_ev | 1.122 |
PM7_Ionization_Energy_ev | 8.28 |
PM7_Energy_Gap_ev | 7.158 |
PM7_Global_Hardness_ev | 3.579 |
PM7_Global_Softness_ev | 0.2794076557697681 |
PM7_Chemical_Potential_ev | -4.701 |
PM7_Electronigativity_ev | 4.701 |
PM7_Back_Donation_Energy_ev | -0.89475 |
PM7_Electrophilicity_ev | 3.0873709136630345 |
OPENEYE_Name | 1-[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]sulfonyl]phenyl]indole-4-carboxylate |
SMILES | c1cc(c2ccn(c2c1)c3ccc(cc3)S(=O)(=O)N4CCC(CC4)C[NH2+]CC(c5ccc(c(c5)NS(=O)(=O)C)O)O)C(=O)[O-] |
Canonical_SMILES | O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)n1ccc2c1cccc2C(=O)O |
InChI | 1/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/f/h31H |
InChI_3D | 1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/p+1/t29-/m0/s1 |
AuxInfo | 1/1/N:27,1,2,4,3,5,6,8,9,7,22,23,10,24,25,12,11,28,29,26,15,17,20,13,14,18,16,19,30,21,34,33,32,31,40,42,35,41,38,39,36,37,44,43/E:(6,7)(8,9)(11,12)(14,15)(37,38)(39,40)(41,42)/F:m/E:m/CRV:43.6,44.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;;;d10;s10;s2d13;s3d11;d4s13;s5d6;s11;s7d18;s8d9;s14;;;s22;s23;s22s23;;s26;;s15s29;s12s16s17;s24s25;s18;s28s29;d21;;;;;s19;s21;s30;s20s32d36d37;s27s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s33;s34;s40;s42;s34;/rC:0,1.0058,0;;1.7238,13.4647,0;.868,1.5138,0;2.3315,3.0092,0;3.9816,2.473,0;1.3481,14.3971,0;2.6421,3.9652,0;4.2922,3.4291,0;2.6938,-.3125,0;3.3331,14.1131,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.7144,13.3275,0;1.736,1.0058,0;3.0028,2.268,0;2.9574,15.0455,0;1.9631,15.1922,0;3.624,4.18,0;.8675,-1.4978,0;5.5346,7.2529,0;3.8845,7.789,0;5.224,6.2969,0;3.5739,6.833,0;4.8633,7.9941,0;3.2983,18.2776,0;4.2093,9.6173,0;3.4618,11.4724,0;3.0881,12.3999,0;2.6938,1.3169,0;4.242,6.0821,0;4.0402,16.4203,0;3.8355,10.5448,0;.0012,-1.9973,0;2.982,5.44,0;4.8841,4.822,0;4.5979,17.7199,0;2.7406,16.9779,0;1.5893,16.1197,0;1.7332,-1.9983,0;4.0156,12.7736,0;3.933,5.131,0;3.6692,17.3489,0;-.4337,1.2545,0;-.4327,-.2506,0;1.4162,13.0706,0;.868,2.0138,0;1.8426,2.9045,0;4.3156,2.101,0;.8529,14.4657,0;2.3064,4.3358,0;4.7816,3.5316,0;2.8483,-.788,0;3.8281,14.0423,0;3.7858,.5023,0;5.8416,7.6475,0;5.9763,7.0186,0;3.3894,7.8591,0;3.868,8.2887,0;5.7192,6.2283,0;5.2434,5.7973,0;3.2645,6.4402,0;3.1329,7.0686,0;5.287,8.2595,0;2.8339,18.0921,0;3.7626,18.4631,0;3.1128,18.7419,0;3.7455,9.4304,0;4.673,9.8042,0;3.9256,11.6592,0;2.998,11.2855,0;2.6243,12.2131,0;4.5351,16.3488,0;3.3718,10.358,0;1.0943,16.1898,0;4.4094,12.4654,0;4.2993,10.7317,0; |
Duplicates | CHEMBL100351_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.sdf |