CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198016_s0_p7 (2540922)

Formula C₃₃H₄₃F₃N₈O₅S

MW 720.81

InChIKey PXDIUEQVYNTQNK-NUPFVOEXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 93

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 95

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.86

logP 5.2255

PSA 259.57

MR 183.213

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.2859

PM7_Total_Energy_ev -9161.31358

PM7_Electronic_Energy_ev -103176.81463

PM7_Dipole_Debye 29.93035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.028

PM7_LUMO_Energy_ev -5.227

PM7_COSMO_Area_square_ang 643.98

PM7_COSMO_Volue_cubic_ang 845.77

PM7_Electron_Affinity_ev 5.227

PM7_Ionization_Energy_ev 12.028

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -8.6275

PM7_Electronigativity_ev 8.6275

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 10.944531135127187

OPENEYE_Name [amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium

SMILES c1ccc(c(c1)COc2ccc(cc2)C(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)c3cccs3)C(F)(F)F

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccccc1C(F)(F)F)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])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)/p+2/fC33H43F3N8O5S/h37,41-44H,38-40H2/q+2

InChI_3D 1S/C33H42F3N8O5S/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/h1-2,6-8,11-15,18,24-25,27,41H,3-5,9-10,16-17,19,37,39-40H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)/p+1/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:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;s3;d3;s6d7;d4;d5s13;s8d9;d10;s16;;;;;s13;;s23;;s23;s25;s24;s25;s12s18;s19s26;s20s27;s14;d21;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;s34;s37;/rC:6.4533,13.1056,0;7.403,13.4189,0;;6.2441,12.1277,0;8.1511,12.7474,0;3.7587,8.8194,0;4.2925,7.1686,0;4.7151,9.1287,0;5.249,7.4779,0;1.0015,0,0;-.3065,.9518,0;3.5522,7.8409,0;6.9921,11.4563,0;7.9494,11.7627,0;5.4651,8.4595,0;1.3133,.9518,0;2.2648,1.2595,0;.9357,6.9948,0;1.5247,5.6088,0;3.1179,3.4965,0;7.9737,3.1056,0;6.6259,9.745,0;-.0706,4.0419,0;-1.0221,3.7342,0;5.3285,3.1604,0;.8808,4.3496,0;4.377,2.8527,0;-1.9736,3.4265,0;6.28,3.4681,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;8.6936,11.0947,0;8.9252,3.4133,0;.1934,7.665,0;7.7644,2.1277,0;-2.9251,3.1189,0;2.4741,2.2373,0;2.1948,6.351,0;2.14,3.7058,0;7.2315,3.7758,0;3.007,.5893,0;.7264,6.0169,0;.5468,5.8181,0;3.788,4.2387,0;6.4166,8.7672,0;9.3616,11.8389,0;8.0256,10.3505,0;9.4378,10.4268,0;.5008,1.5426,0;6.0812,13.4396,0;7.5055,13.9083,0;-.2944,-.4041,0;5.7686,11.9732,0;8.6259,12.9041,0;3.3871,9.1539,0;4.1872,6.6798,0;4.8183,9.6179,0;5.6191,7.1417,0;1.2949,-.4049,0;-.7821,1.1061,0;7.1148,9.6404,0;6.137,9.8497,0;-.2245,4.5177,0;.0832,3.5662,0;-1.176,4.21,0;-.8683,3.2585,0;5.4824,2.6846,0;5.1747,3.6361,0;.727,4.8253,0;1.0347,3.8739,0;4.5309,2.377,0;4.2232,3.3285,0;-2.1275,3.9023,0;-1.8198,2.9508,0;6.4339,2.9923,0;6.1262,3.9438,0;1.7333,7.7782,0;2.3081,4.8111,0;3.5794,2.0693,0;9.0299,3.9022,0;.2981,8.1539,0;-.2823,7.5111,0;8.1355,1.7926,0;7.2887,1.9739,0;-3.0789,3.5946,0;-2.7713,2.6431,0;2.103,2.5724,0;2.6838,6.2463,0;1.8049,3.3347,0;7.3362,4.2647,0;9.2963,3.0782,0;-3.4009,2.965,0;

Duplicates CHEMBL5198016_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p7.sdf

Formula	C₃₃H₄₃F₃N₈O₅S
MW	720.81
InChIKey	PXDIUEQVYNTQNK-NUPFVOEXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	93
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	95
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.86
logP	5.2255
PSA	259.57
MR	183.213
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.2859
PM7_Total_Energy_ev	-9161.31358
PM7_Electronic_Energy_ev	-103176.81463
PM7_Dipole_Debye	29.93035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.028
PM7_LUMO_Energy_ev	-5.227
PM7_COSMO_Area_square_ang	643.98
PM7_COSMO_Volue_cubic_ang	845.77
PM7_Electron_Affinity_ev	5.227
PM7_Ionization_Energy_ev	12.028
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-8.6275
PM7_Electronigativity_ev	8.6275
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	10.944531135127187
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium
SMILES	c1ccc(c(c1)COc2ccc(cc2)C(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)c3cccs3)C(F)(F)F
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccccc1C(F)(F)F)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])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)/p+2/fC33H43F3N8O5S/h37,41-44H,38-40H2/q+2
InChI_3D	1S/C33H42F3N8O5S/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/h1-2,6-8,11-15,18,24-25,27,41H,3-5,9-10,16-17,19,37,39-40H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)/p+1/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:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;s3;d3;s6d7;d4;d5s13;s8d9;d10;s16;;;;;s13;;s23;;s23;s25;s24;s25;s12s18;s19s26;s20s27;s14;d21;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;s34;s37;/rC:6.4533,13.1056,0;7.403,13.4189,0;;6.2441,12.1277,0;8.1511,12.7474,0;3.7587,8.8194,0;4.2925,7.1686,0;4.7151,9.1287,0;5.249,7.4779,0;1.0015,0,0;-.3065,.9518,0;3.5522,7.8409,0;6.9921,11.4563,0;7.9494,11.7627,0;5.4651,8.4595,0;1.3133,.9518,0;2.2648,1.2595,0;.9357,6.9948,0;1.5247,5.6088,0;3.1179,3.4965,0;7.9737,3.1056,0;6.6259,9.745,0;-.0706,4.0419,0;-1.0221,3.7342,0;5.3285,3.1604,0;.8808,4.3496,0;4.377,2.8527,0;-1.9736,3.4265,0;6.28,3.4681,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;8.6936,11.0947,0;8.9252,3.4133,0;.1934,7.665,0;7.7644,2.1277,0;-2.9251,3.1189,0;2.4741,2.2373,0;2.1948,6.351,0;2.14,3.7058,0;7.2315,3.7758,0;3.007,.5893,0;.7264,6.0169,0;.5468,5.8181,0;3.788,4.2387,0;6.4166,8.7672,0;9.3616,11.8389,0;8.0256,10.3505,0;9.4378,10.4268,0;.5008,1.5426,0;6.0812,13.4396,0;7.5055,13.9083,0;-.2944,-.4041,0;5.7686,11.9732,0;8.6259,12.9041,0;3.3871,9.1539,0;4.1872,6.6798,0;4.8183,9.6179,0;5.6191,7.1417,0;1.2949,-.4049,0;-.7821,1.1061,0;7.1148,9.6404,0;6.137,9.8497,0;-.2245,4.5177,0;.0832,3.5662,0;-1.176,4.21,0;-.8683,3.2585,0;5.4824,2.6846,0;5.1747,3.6361,0;.727,4.8253,0;1.0347,3.8739,0;4.5309,2.377,0;4.2232,3.3285,0;-2.1275,3.9023,0;-1.8198,2.9508,0;6.4339,2.9923,0;6.1262,3.9438,0;1.7333,7.7782,0;2.3081,4.8111,0;3.5794,2.0693,0;9.0299,3.9022,0;.2981,8.1539,0;-.2823,7.5111,0;8.1355,1.7926,0;7.2887,1.9739,0;-3.0789,3.5946,0;-2.7713,2.6431,0;2.103,2.5724,0;2.6838,6.2463,0;1.8049,3.3347,0;7.3362,4.2647,0;9.2963,3.0782,0;-3.4009,2.965,0;
Duplicates	CHEMBL5198016_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198016_s0_p7.sdf