CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190971_s0_p0 (2533237)

Formula C₃₃H₄₁F₃N₈O₅S

MW 718.8

InChIKey RXZREIYIULAOIQ-UROMMQJTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.86

logP 6.4284

PSA 255.78

MR 180.992

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.48303

PM7_Total_Energy_ev -9147.49945

PM7_Electronic_Energy_ev -103468.24539

PM7_Dipole_Debye 8.90363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 608.03

PM7_COSMO_Volue_cubic_ang 849.65

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 3.1975650462059093

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-2-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide

SMILES c1cc(cc(c1)OCc2ccc(cc2)C(F)(F)F)C(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c3cccs3

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1cccc(c1)OCc1ccc(cc1)C(F)(F)F)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N

InChI 1/C33H41F3N8O5S/c34-33(35,36)22-13-11-20(12-14-22)19-49-23-7-3-6-21(18-23)27(28(38)45)44-30(47)24(8-1-2-15-37)42-29(46)25(9-4-16-41-32(39)40)43-31(48)26-10-5-17-50-26/h3,5-7,10-14,17-18,24-25,27H,1-2,4,8-9,15-16,19,37H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)(H4,39,40,41)/f/h39,41-44H,38,40H2

InChI_3D 1S/C33H41F3N8O5S/c34-33(35,36)22-13-11-20(12-14-22)19-49-23-7-3-6-21(18-23)27(28(38)45)44-30(47)24(8-1-2-15-37)42-29(46)25(9-4-16-41-32(39)40)43-31(48)26-10-5-17-50-26/h3,5-7,10-14,17-18,24-25,27H,1-2,4,8-9,15-16,19,37H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)(H4,39,40,41)/t24-,25-,27-/m0/s1

AuxInfo 1/1/N:23,24,1,25,2,3,8,26,27,9,4,5,6,7,28,29,11,10,22,12,14,13,15,31,32,16,30,18,20,19,17,21,33,47,48,49,37,35,34,36,41,40,38,39,43,45,44,42,46,50/E:(11,12)(13,14)(34,35,36)(39,40)/F:m/E:(11,12)(13,14)(34,35,36)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s4d5;s6d7;s3d10;d8s10;d9;s16;;;;;s12;;s23;;s23;s25;s24;s25;s14s18;s19s26;s20s27;s13;w21;s18;s21;s28;s17s32;s19s30;s20s31;s21s29;d17;d18;d19;d20;s15s22;s33;s33;s33;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;/rC:6.3551,6.9094,0;;6.667,5.9593,0;7.0843,10.3036,0;8.7344,10.8399,0;6.7736,11.2596,0;8.4237,11.7958,0;7.0277,7.6565,0;1.0015,0,0;8.3171,6.4956,0;-.3065,.9518,0;8.0631,10.0986,0;7.4417,12.0106,0;7.6446,5.7485,0;8.0121,7.4533,0;1.3133,.9518,0;2.2648,1.2595,0;8.4907,3.132,0;7.0222,2.7979,0;4.377,2.8527,0;2.865,7.0932,0;8.3722,9.1476,0;6.6861,.5872,0;6.9938,-.3642,0;2.8102,4.448,0;6.3784,1.5387,0;3.1179,3.4965,0;7.3015,-1.3157,0;2.5025,5.3995,0;8.183,4.0834,0;6.0707,2.4902,0;3.4256,2.545,0;7.1327,12.9616,0;2.5573,8.0447,0;9.4685,2.9227,0;3.8429,6.8839,0;7.6092,-2.2672,0;2.4741,2.2373,0;7.2315,3.7758,0;5.1193,2.1825,0;2.1948,6.351,0;3.007,.5893,0;7.8205,2.3897,0;7.7644,2.1277,0;4.5863,3.8306,0;8.6812,8.1965,0;6.1816,12.6526,0;8.0837,13.2707,0;6.8236,13.9127,0;.5008,1.5426,0;5.8659,7.0126,0;-.2944,-.4041,0;6.3324,5.5877,0;6.7503,9.9316,0;9.2233,10.7352,0;6.2842,11.3621,0;8.7593,12.1664,0;6.8718,8.1315,0;1.2949,-.4049,0;8.8059,6.3902,0;-.7821,1.1061,0;8.8477,9.3021,0;7.8966,8.993,0;6.2104,.4334,0;7.1619,.7411,0;7.4695,-.2104,0;6.5181,-.5181,0;3.2859,4.6018,0;2.3344,4.2942,0;5.9027,1.3849,0;6.8542,1.6926,0;2.6421,3.3427,0;3.5936,3.6504,0;7.7772,-1.1619,0;6.8257,-1.4696,0;2.9783,5.5533,0;2.0268,5.2456,0;8.6587,4.2373,0;5.9169,2.966,0;3.5794,2.0693,0;2.0684,8.1493,0;9.6224,2.4469,0;9.8036,3.2938,0;4.1779,7.255,0;3.9967,6.4082,0;8.0981,-2.3719,0;7.2741,-2.6383,0;2.103,2.5724,0;6.8604,4.1108,0;5.0146,1.6936,0;1.7059,6.4556,0;

Duplicates CHEMBL5190971_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p0.sdf

Formula	C₃₃H₄₁F₃N₈O₅S
MW	718.8
InChIKey	RXZREIYIULAOIQ-UROMMQJTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.86
logP	6.4284
PSA	255.78
MR	180.992
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.48303
PM7_Total_Energy_ev	-9147.49945
PM7_Electronic_Energy_ev	-103468.24539
PM7_Dipole_Debye	8.90363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	608.03
PM7_COSMO_Volue_cubic_ang	849.65
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	3.1975650462059093
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-2-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide
SMILES	c1cc(cc(c1)OCc2ccc(cc2)C(F)(F)F)C(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c3cccs3
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1cccc(c1)OCc1ccc(cc1)C(F)(F)F)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N
InChI	1/C33H41F3N8O5S/c34-33(35,36)22-13-11-20(12-14-22)19-49-23-7-3-6-21(18-23)27(28(38)45)44-30(47)24(8-1-2-15-37)42-29(46)25(9-4-16-41-32(39)40)43-31(48)26-10-5-17-50-26/h3,5-7,10-14,17-18,24-25,27H,1-2,4,8-9,15-16,19,37H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)(H4,39,40,41)/f/h39,41-44H,38,40H2
InChI_3D	1S/C33H41F3N8O5S/c34-33(35,36)22-13-11-20(12-14-22)19-49-23-7-3-6-21(18-23)27(28(38)45)44-30(47)24(8-1-2-15-37)42-29(46)25(9-4-16-41-32(39)40)43-31(48)26-10-5-17-50-26/h3,5-7,10-14,17-18,24-25,27H,1-2,4,8-9,15-16,19,37H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)(H4,39,40,41)/t24-,25-,27-/m0/s1
AuxInfo	1/1/N:23,24,1,25,2,3,8,26,27,9,4,5,6,7,28,29,11,10,22,12,14,13,15,31,32,16,30,18,20,19,17,21,33,47,48,49,37,35,34,36,41,40,38,39,43,45,44,42,46,50/E:(11,12)(13,14)(34,35,36)(39,40)/F:m/E:(11,12)(13,14)(34,35,36)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s4d5;s6d7;s3d10;d8s10;d9;s16;;;;;s12;;s23;;s23;s25;s24;s25;s14s18;s19s26;s20s27;s13;w21;s18;s21;s28;s17s32;s19s30;s20s31;s21s29;d17;d18;d19;d20;s15s22;s33;s33;s33;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;/rC:6.3551,6.9094,0;;6.667,5.9593,0;7.0843,10.3036,0;8.7344,10.8399,0;6.7736,11.2596,0;8.4237,11.7958,0;7.0277,7.6565,0;1.0015,0,0;8.3171,6.4956,0;-.3065,.9518,0;8.0631,10.0986,0;7.4417,12.0106,0;7.6446,5.7485,0;8.0121,7.4533,0;1.3133,.9518,0;2.2648,1.2595,0;8.4907,3.132,0;7.0222,2.7979,0;4.377,2.8527,0;2.865,7.0932,0;8.3722,9.1476,0;6.6861,.5872,0;6.9938,-.3642,0;2.8102,4.448,0;6.3784,1.5387,0;3.1179,3.4965,0;7.3015,-1.3157,0;2.5025,5.3995,0;8.183,4.0834,0;6.0707,2.4902,0;3.4256,2.545,0;7.1327,12.9616,0;2.5573,8.0447,0;9.4685,2.9227,0;3.8429,6.8839,0;7.6092,-2.2672,0;2.4741,2.2373,0;7.2315,3.7758,0;5.1193,2.1825,0;2.1948,6.351,0;3.007,.5893,0;7.8205,2.3897,0;7.7644,2.1277,0;4.5863,3.8306,0;8.6812,8.1965,0;6.1816,12.6526,0;8.0837,13.2707,0;6.8236,13.9127,0;.5008,1.5426,0;5.8659,7.0126,0;-.2944,-.4041,0;6.3324,5.5877,0;6.7503,9.9316,0;9.2233,10.7352,0;6.2842,11.3621,0;8.7593,12.1664,0;6.8718,8.1315,0;1.2949,-.4049,0;8.8059,6.3902,0;-.7821,1.1061,0;8.8477,9.3021,0;7.8966,8.993,0;6.2104,.4334,0;7.1619,.7411,0;7.4695,-.2104,0;6.5181,-.5181,0;3.2859,4.6018,0;2.3344,4.2942,0;5.9027,1.3849,0;6.8542,1.6926,0;2.6421,3.3427,0;3.5936,3.6504,0;7.7772,-1.1619,0;6.8257,-1.4696,0;2.9783,5.5533,0;2.0268,5.2456,0;8.6587,4.2373,0;5.9169,2.966,0;3.5794,2.0693,0;2.0684,8.1493,0;9.6224,2.4469,0;9.8036,3.2938,0;4.1779,7.255,0;3.9967,6.4082,0;8.0981,-2.3719,0;7.2741,-2.6383,0;2.103,2.5724,0;6.8604,4.1108,0;5.0146,1.6936,0;1.7059,6.4556,0;
Duplicates	CHEMBL5190971_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p0.sdf