CompChem-Database: details for selected entry

CHEMBL5195008 (2537675)

FormulaC46H61FN8O14S
MW1001.09
InChIKeyHDEJEHSVGIFBNH-OIVMSQHUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms70
Number_Rings6
Number_Bonds136
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers9
ONatoms22
HB_Donor10
HB_Acceptor13
OpenEye_HB_Donors10
OpenEye_HB_Acceptors13
Lipinski_HB_Donors10
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-2.52
logP2.726
PSA332.51
MR252.352
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-595.28702
PM7_Total_Energy_ev-12741.60977
PM7_Electronic_Energy_ev-179594.3779
PM7_Dipole_Debye9.47199
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.528
PM7_LUMO_Energy_ev-1.174
PM7_COSMO_Area_square_ang796.45
PM7_COSMO_Volue_cubic_ang1188.8
PM7_Electron_Affinity_ev1.174
PM7_Ionization_Energy_ev8.528
PM7_Energy_Gap_ev7.354
PM7_Global_Hardness_ev3.677
PM7_Global_Softness_ev0.27196083763937995
PM7_Chemical_Potential_ev-4.851
PM7_Electronigativity_ev4.851
PM7_Back_Donation_Energy_ev-0.91925
PM7_Electrophilicity_ev3.199918547729127
OPENEYE_Name1-cyclopropyl-6-fluoro-7-[(3~{S})-3-[[[(2~{S})-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-2-[[4-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]methylsulfamoyl]benzoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]methyl]pyrrolidin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILESc1cc(ccc1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC2CCN(C2)c3cc4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)C)CC(C)C)C)S(=O)(=O)NCC6C(C(C(C(O6)C)O)O)O
Canonical_SMILESCC(C[C@@H](C(=O)N[C@H](C(=O)NC[C@@H]1CCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1)C)NC(=O)CNC(=O)[C@@H](NC(=O)c1ccc(cc1)S(=O)(=O)NC[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)C)C
InChI1/C46H61FN8O14S/c1-22(2)14-33(53-37(56)19-49-43(62)23(3)51-44(63)27-6-10-29(11-7-27)70(67,68)50-18-36-40(59)41(60)38(57)25(5)69-36)45(64)52-24(4)42(61)48-17-26-12-13-54(20-26)35-16-34-30(15-32(35)47)39(58)31(46(65)66)21-55(34)28-8-9-28/h6-7,10-11,15-16,21-26,28,33,36,38,40-41,50,57,59-60H,8-9,12-14,17-20H2,1-5H3,(H,48,61)(H,49,62)(H,51,63)(H,52,64)(H,53,56)(H,65,66)/f/h48-49,51-53,65H
InChI_3D1S/C46H61FN8O14S/c1-22(2)14-33(53-37(56)19-49-43(62)23(3)51-44(63)27-6-10-29(11-7-27)70(67,68)50-18-36-40(59)41(60)38(57)25(5)69-36)45(64)52-24(4)42(61)48-17-26-12-13-54(20-26)35-16-34-30(15-32(35)47)39(58)31(46(65)66)21-55(34)28-8-9-28/h6-7,10-11,15-16,21-26,28,33,36,38,40-41,50,57,59-60H,8-9,12-14,17-20H2,1-5H3,(H,48,61)(H,49,62)(H,51,63)(H,52,64)(H,53,56)(H,65,66)/t23-,24-,25-,26-,33-,36+,38+,40+,41+/m0/s1
AuxInfo1/1/N:37,38,35,36,34,1,2,22,23,3,4,24,25,42,5,6,40,41,39,26,13,46,43,44,32,27,8,28,12,7,15,11,45,9,10,33,18,30,14,31,29,20,19,16,21,17,69,51,50,54,49,53,52,48,47,58,67,55,68,66,60,59,56,61,57,65,62,63,64,70/E:(1,2)(6,7)(8,9)(10,11)(65,66)(67,68)/F:37,38,35,36,34,1,2,22,23,3,4,24,25,42,5,6,40,41,39,26,13,46,43,44,32,27,8,28,12,7,15,11,45,9,10,33,18,30,14,31,29,20,19,16,21,17,69,51,50,54,49,53,52,48,47,58,67,55,68,66,60,59,56,61,65,57,62,63,64,70/E:(1,2)(6,7)(8,9)(10,11)(67,68)/CRV:70.6/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s5d10;s3d4;;s7;d13s14;s8;s15;;;;;;s22;;s24;;s24s26;s22s23;;s29;s29;s30;s31;s32;;;;;s18;s27;s33;;s19s35;s20s36;s21s42;s37s38s42;s9s13s28;s10s25s26;s16s43;s19s39;s20s40;s18s45;s21s44;s41;d14;d16;d17;d18;d19;d20;d21;;;s32s33;s17;s29;s30;s31;s11;s12s54d62d63;s1;s2;s3;s4;s5;s6;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s49;s50;s51;s52;s53;s54;s65;s66;s67;s68;/rC:-11.8416,-5.9348,0;-10.1445,-6.2958,0;-12.0507,-6.918,0;-10.3537,-7.279,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-10.8895,-5.6287,0;1.7414,1.0089,0;0,1.0089,0;;-11.3079,-7.5951,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-10.6815,-4.6506,0;4.3437,-.5122,0;-6.877,-3.4152,0;-9.3142,-2.3855,0;-3.4839,-.5954,0;-4.5136,-3.0326,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.9548,2.7098,0;-.9769,2.5007,0;-1.7848,1.0968,0;-2.4543,1.8417,0;2.6176,3.2625,0;-8.6073,-12.755,0;-9.3912,-13.3759,0;-8.7473,-11.7648,0;-10.3246,-13.0029,0;-9.6807,-11.3918,0;-12.074,-12.9553,0;-10.5004,-3.1556,0;-3.4102,-2.0077,0;-3.0276,-4.3711,0;-2.9538,-5.7834,0;-7.62,-2.7459,0;-3.1235,1.0987,0;-10.981,-10.2206,0;-4.4398,-4.4449,0;-9.5223,-3.3636,0;-4.1532,-1.3385,0;-5.1829,-3.7756,0;-3.6968,-5.1141,0;2.6125,1.5125,0;-.8675,1.5063,0;-9.7303,-4.3418,0;-8.3631,-2.0767,0;-3.7928,.3557,0;-5.9259,-3.1064,0;-4.8225,-2.0815,0;-11.724,-9.5513,0;2.5983,-1.5053,0;-11.4245,-3.9813,0;4.3381,-1.5121,0;-7.0851,-4.3933,0;-10.0572,-1.7163,0;-2.5058,-.8035,0;-3.5355,-3.2407,0;-12.4941,-8.3651,0;-10.5378,-8.7813,0;-10.4741,-12.0089,0;5.2125,-.017,0;-6.9444,-12.2096,0;-8.084,-14.5395,0;-8.3882,-10.0521,0;-.8653,-.5013,0;-11.516,-8.5732,0;-12.2126,-5.5996,0;-9.6692,-6.1407,0;-12.5267,-7.071,0;-9.9812,-7.6126,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;-2.859,2.1354,0;2.1255,3.3511,0;-8.3705,-13.1954,0;-9.6541,-13.8012,0;-8.2476,-11.7814,0;-10.4258,-13.4926,0;-9.4165,-10.9673,0;-12.0876,-13.4551,0;-12.0603,-12.4555,0;-12.5738,-12.9417,0;-10.3963,-2.6665,0;-10.6044,-3.6446,0;-10.9894,-3.0515,0;-3.0755,-1.6362,0;-3.7448,-2.3792,0;-3.0387,-2.3423,0;-3.3991,-4.0365,0;-2.6929,-3.9996,0;-2.656,-4.7057,0;-2.6192,-5.4119,0;-3.2884,-6.1549,0;-2.5823,-6.118,0;-7.9547,-3.1175,0;-7.2854,-2.3744,0;-2.752,.7641,0;-3.495,1.4333,0;-10.6464,-9.8491,0;-11.3156,-10.5921,0;-4.1052,-4.0734,0;-4.7745,-4.8164,0;-9.0332,-3.4677,0;-4.5247,-1.0038,0;-5.5175,-4.1471,0;-4.0314,-5.4857,0;-9.3588,-4.6764,0;-8.259,-1.5876,0;-4.2818,.4597,0;-5.8219,-2.6173,0;-5.3115,-1.9774,0;-12.1996,-9.7058,0;5.6441,-.2695,0;-6.5719,-12.5431,0;-8.1852,-15.0292,0;-7.9131,-9.8962,0;
DuplicatesCHEMBL5195008
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195008.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195008.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195008.sdf