CompChem-Database: details for selected entry

CHEMBL100320_s0_p0 (342)

FormulaC28H41FN8O4S
MW604.74
InChIKeyCFOZOOXNCIABHM-FDWPTTEWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms83
Number_Heavy_Atoms42
Number_Rings2
Number_Bonds84
Rotat_Bonds21
Unbranched_Chain4
Chiral_Centers3
ONatoms12
HB_Donor6
HB_Acceptor5
OpenEye_HB_Donors8
OpenEye_HB_Acceptors6
Lipinski_HB_Donors7
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP2.29
logP5.0224
PSA219.43
MR159.768
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-160.46657
PM7_Total_Energy_ev-7306.48614
PM7_Electronic_Energy_ev-75488.30967
PM7_Dipole_Debye6.03121
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.811
PM7_LUMO_Energy_ev-1.64
PM7_COSMO_Area_square_ang596
PM7_COSMO_Volue_cubic_ang750.56
PM7_Electron_Affinity_ev1.64
PM7_Ionization_Energy_ev8.811
PM7_Energy_Gap_ev7.171
PM7_Global_Hardness_ev3.5855
PM7_Global_Softness_ev0.2789011295495747
PM7_Chemical_Potential_ev-5.2255
PM7_Electronigativity_ev5.2255
PM7_Back_Donation_Energy_ev-0.896375
PM7_Electrophilicity_ev3.807816239018268
OPENEYE_Name(2~{S})-2-[(4-fluorophenyl)methylcarbamoylamino]-~{N}-[(1~{S})-1-[[(1~{S})-4-guanidino-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide
SMILESc1cc(ccc1CNC(=O)NC(C(=O)NC(C(=O)NC(C(=O)c2nccs2)CCCNC(=N)N)C(C)C)CC(C)C)F
Canonical_SMILESCC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=N)N)C(C)C)NC(=O)NCc1ccc(cc1)F)C
InChI1/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/f/h30,33-37H,31H2
InChI_3D1S/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/t20-,21-,22-/m0/s1
AuxInfo1/1/N:15,16,17,18,20,21,1,2,3,4,23,5,6,22,19,27,28,7,8,24,26,25,10,12,11,9,13,14,41,30,31,29,34,35,32,36,33,37,39,38,40,42/E:(1,2)(3,4)(7,8)(9,10)(30,31)/F:m/E:(1,2)(3,4)(7,8)(9,10)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;;;;;;;;s7;;s20;;s20;s10s21;s11;s12s22;s15s16s22;s17s18s25;s5d9;w13;s13;s11s24;s12s25;s13s23;s14s19;s14s26;d10;d11;d12;d14;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s31;s31;s32;s33;s34;s35;s36;/rC:10.7841,.0945,0;11.3181,-1.5563,0;11.7406,.4038,0;12.2745,-1.247,0;;-.3065,.9519,0;10.5778,-.884,0;12.4906,-.2653,0;1.3131,.9519,0;2.9782,1.4905,0;5.4141,.458,0;6.909,.2752,0;1.3477,-3.1001,0;7.9326,-.8294,0;5.6409,-2.6217,0;4.2285,-2.6938,0;4.8547,2.6229,0;6.0418,3.3916,0;9.6263,-1.1918,0;2.3802,-.6642,0;3.0503,.0781,0;5.5687,-1.2093,0;1.7101,-1.4064,0;3.7204,.8204,0;5.6234,1.4359,0;6.2389,-.4671,0;4.8986,-1.9516,0;5.8326,2.4137,0;1.0014,0,0;2.3256,-3.3093,0;.6776,-3.8424,0;4.4627,.1502,0;6.6012,1.2267,0;1.04,-2.1487,0;8.6748,-1.4995,0;6.9811,-1.1372,0;3.1874,2.4683,0;6.1564,-.2121,0;7.8868,.066,0;8.1418,.1484,0;13.4421,.0424,0;.5007,1.5426,0;10.4125,.429,0;11.2128,-2.0451,0;11.8437,.8931,0;12.6447,-1.5831,0;-.2944,-.4041,0;-.7821,1.1062,0;5.9759,-2.2506,0;5.3058,-2.9928,0;6.012,-2.9568,0;4.5996,-3.0289,0;3.8574,-2.3588,0;3.8935,-3.065,0;4.9593,3.1119,0;4.7501,2.134,0;4.3658,2.7275,0;6.5307,3.287,0;5.5528,3.4962,0;6.1464,3.8805,0;9.7802,-1.6675,0;9.4724,-.7161,0;2.7513,-.9992,0;2.0091,-.3291,0;2.6792,.4132,0;3.4214,-.257,0;5.9399,-1.5444,0;5.1976,-.8743,0;2.0812,-1.7415,0;1.3389,-1.0714,0;4.0555,1.1915,0;5.1344,1.5405,0;5.8677,-.132,0;4.5275,-1.6165,0;6.3215,2.3091,0;2.6606,-2.9382,0;.8315,-4.3181,0;.1887,-3.7378,0;4.3581,-.3387,0;6.9363,1.5978,0;.551,-2.0441,0;8.5702,-1.9885,0;6.8765,-1.6261,0;
DuplicatesCHEMBL100320_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.sdf