CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198016_s0_p0 (2540921)

Formula C₃₃H₄₁F₃N₈O₅S

MW 718.8

InChIKey PXDIUEQVYNTQNK-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 -278.29577

PM7_Total_Energy_ev -9147.08384

PM7_Electronic_Energy_ev -103197.88226

PM7_Dipole_Debye 9.29511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 618.86

PM7_COSMO_Volue_cubic_ang 844.91

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.1328723747980614

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

SMILES c1ccc(c(c1)COc2ccc(cc2)C(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c3cccs3)C(F)(F)F

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccccc1C(F)(F)F)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N

InChI 1/C33H41F3N8O5S/c34-33(35,36)23-8-2-1-7-21(23)19-49-22-14-12-20(13-15-22)27(28(38)45)44-30(47)24(9-3-4-16-37)42-29(46)25(10-5-17-41-32(39)40)43-31(48)26-11-6-18-50-26/h1-2,6-8,11-15,18,24-25,27H,3-5,9-10,16-17,19,37H2,(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)23-8-2-1-7-21(23)19-49-22-14-12-20(13-15-22)27(28(38)45)44-30(47)24(9-3-4-16-37)42-29(46)25(10-5-17-41-32(39)40)43-31(48)26-11-6-18-50-26/h1-2,6-8,11-15,18,24-25,27H,3-5,9-10,16-17,19,37H2,(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:1,2,23,24,25,3,4,5,26,27,10,6,7,8,9,28,29,11,22,12,13,15,14,31,32,16,30,18,20,19,17,21,33,47,48,49,37,35,34,36,41,40,38,39,43,45,44,42,46,50/E:(12,13)(14,15)(34,35,36)(39,40)/F:m/E:(12,13)(14,15)(34,35,36)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;s3;d3;s6d7;d4;d5s13;s8d9;d10;s16;;;;;s13;;s23;;s23;s25;s24;s25;s12s18;s19s26;s20s27;s14;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:3.2917,13.7823,0;2.5534,14.4568,0;;3.0824,12.8044,0;1.5961,14.1503,0;3.996,8.7686,0;2.8332,7.4809,0;3.2499,9.4423,0;2.0872,8.1545,0;1.0015,0,0;-.3065,.9518,0;3.7839,7.7913,0;2.125,12.4979,0;1.377,13.1693,0;2.2917,9.1387,0;1.3133,.9518,0;2.2648,1.2595,0;5.8249,5.9484,0;4.7202,4.9248,0;2.402,3.6497,0;-2.1884,5.2805,0;1.7588,10.7867,0;5.5345,2.8423,0;6.2767,2.1721,0;.2475,4.2479,0;4.7923,3.5125,0;.9897,3.5777,0;7.0189,1.502,0;-.4948,4.918,0;5.0827,6.6185,0;4.0501,4.1826,0;1.7319,2.9075,0;.4246,12.8645,0;-2.9307,5.9507,0;6.7764,6.2561,0;-2.3977,4.3027,0;7.7611,.8318,0;2.4741,2.2373,0;4.4125,5.8763,0;3.3799,3.4404,0;-1.237,5.5882,0;3.007,.5893,0;5.6156,4.9705,0;5.6981,4.7156,0;2.0944,4.6012,0;1.5495,9.8088,0;.1198,13.8169,0;.7295,11.9121,0;-.5277,12.5596,0;.5008,1.5426,0;3.7679,13.9347,0;2.6602,14.9453,0;-.2944,-.4041,0;3.453,12.4687,0;1.227,14.4876,0;4.472,8.9218,0;2.7293,6.9918,0;3.356,9.9309,0;1.6119,7.9993,0;1.2949,-.4049,0;-.7821,1.1061,0;1.2699,10.8913,0;2.2477,10.682,0;5.8696,3.2134,0;5.1994,2.4712,0;6.6118,2.5432,0;5.9416,1.801,0;-.0876,3.8767,0;.5825,4.619,0;5.1274,3.8836,0;4.4572,3.1414,0;1.3247,3.9488,0;.6546,3.2066,0;7.354,1.8731,0;6.6838,1.1309,0;-.8298,4.5469,0;-.1597,5.2891,0;5.4178,6.9896,0;3.679,4.5177,0;1.3968,2.5364,0;-2.826,6.4396,0;6.8811,6.745,0;7.1475,5.921,0;-2.8735,4.1488,0;-2.0266,3.9676,0;8.2368,.9856,0;7.6565,.3429,0;2.9498,2.3912,0;3.9236,5.981,0;3.5337,2.9647,0;-1.1323,6.0771,0;

Duplicates CHEMBL5198016_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p0.sdf

Formula	C₃₃H₄₁F₃N₈O₅S
MW	718.8
InChIKey	PXDIUEQVYNTQNK-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	-278.29577
PM7_Total_Energy_ev	-9147.08384
PM7_Electronic_Energy_ev	-103197.88226
PM7_Dipole_Debye	9.29511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	618.86
PM7_COSMO_Volue_cubic_ang	844.91
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.1328723747980614
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide
SMILES	c1ccc(c(c1)COc2ccc(cc2)C(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c3cccs3)C(F)(F)F
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccccc1C(F)(F)F)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N
InChI	1/C33H41F3N8O5S/c34-33(35,36)23-8-2-1-7-21(23)19-49-22-14-12-20(13-15-22)27(28(38)45)44-30(47)24(9-3-4-16-37)42-29(46)25(10-5-17-41-32(39)40)43-31(48)26-11-6-18-50-26/h1-2,6-8,11-15,18,24-25,27H,3-5,9-10,16-17,19,37H2,(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)23-8-2-1-7-21(23)19-49-22-14-12-20(13-15-22)27(28(38)45)44-30(47)24(9-3-4-16-37)42-29(46)25(10-5-17-41-32(39)40)43-31(48)26-11-6-18-50-26/h1-2,6-8,11-15,18,24-25,27H,3-5,9-10,16-17,19,37H2,(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:1,2,23,24,25,3,4,5,26,27,10,6,7,8,9,28,29,11,22,12,13,15,14,31,32,16,30,18,20,19,17,21,33,47,48,49,37,35,34,36,41,40,38,39,43,45,44,42,46,50/E:(12,13)(14,15)(34,35,36)(39,40)/F:m/E:(12,13)(14,15)(34,35,36)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;s3;d3;s6d7;d4;d5s13;s8d9;d10;s16;;;;;s13;;s23;;s23;s25;s24;s25;s12s18;s19s26;s20s27;s14;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:3.2917,13.7823,0;2.5534,14.4568,0;;3.0824,12.8044,0;1.5961,14.1503,0;3.996,8.7686,0;2.8332,7.4809,0;3.2499,9.4423,0;2.0872,8.1545,0;1.0015,0,0;-.3065,.9518,0;3.7839,7.7913,0;2.125,12.4979,0;1.377,13.1693,0;2.2917,9.1387,0;1.3133,.9518,0;2.2648,1.2595,0;5.8249,5.9484,0;4.7202,4.9248,0;2.402,3.6497,0;-2.1884,5.2805,0;1.7588,10.7867,0;5.5345,2.8423,0;6.2767,2.1721,0;.2475,4.2479,0;4.7923,3.5125,0;.9897,3.5777,0;7.0189,1.502,0;-.4948,4.918,0;5.0827,6.6185,0;4.0501,4.1826,0;1.7319,2.9075,0;.4246,12.8645,0;-2.9307,5.9507,0;6.7764,6.2561,0;-2.3977,4.3027,0;7.7611,.8318,0;2.4741,2.2373,0;4.4125,5.8763,0;3.3799,3.4404,0;-1.237,5.5882,0;3.007,.5893,0;5.6156,4.9705,0;5.6981,4.7156,0;2.0944,4.6012,0;1.5495,9.8088,0;.1198,13.8169,0;.7295,11.9121,0;-.5277,12.5596,0;.5008,1.5426,0;3.7679,13.9347,0;2.6602,14.9453,0;-.2944,-.4041,0;3.453,12.4687,0;1.227,14.4876,0;4.472,8.9218,0;2.7293,6.9918,0;3.356,9.9309,0;1.6119,7.9993,0;1.2949,-.4049,0;-.7821,1.1061,0;1.2699,10.8913,0;2.2477,10.682,0;5.8696,3.2134,0;5.1994,2.4712,0;6.6118,2.5432,0;5.9416,1.801,0;-.0876,3.8767,0;.5825,4.619,0;5.1274,3.8836,0;4.4572,3.1414,0;1.3247,3.9488,0;.6546,3.2066,0;7.354,1.8731,0;6.6838,1.1309,0;-.8298,4.5469,0;-.1597,5.2891,0;5.4178,6.9896,0;3.679,4.5177,0;1.3968,2.5364,0;-2.826,6.4396,0;6.8811,6.745,0;7.1475,5.921,0;-2.8735,4.1488,0;-2.0266,3.9676,0;8.2368,.9856,0;7.6565,.3429,0;2.9498,2.3912,0;3.9236,5.981,0;3.5337,2.9647,0;-1.1323,6.0771,0;
Duplicates	CHEMBL5198016_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p0.sdf