CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190945_s0_p7 (2533209)

Formula C₃₁H₅₀N₉O₆S

MW 676.85

InChIKey TXUDXDVMPLFXBA-RBZOTAQANA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 97

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 15

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.56

logP 2.4908

PSA 273.24

MR 184.503

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 314.48791

PM7_Total_Energy_ev -8085.15112

PM7_Electronic_Energy_ev -87749.91526

PM7_Dipole_Debye 28.12418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.134

PM7_LUMO_Energy_ev -6.518

PM7_COSMO_Area_square_ang 700.4

PM7_COSMO_Volue_cubic_ang 830.07

PM7_Electron_Affinity_ev 6.518

PM7_Ionization_Energy_ev 13.134

PM7_Energy_Gap_ev 6.616

PM7_Global_Hardness_ev 3.308

PM7_Global_Softness_ev 0.3022974607013301

PM7_Chemical_Potential_ev -9.826

PM7_Electronigativity_ev 9.826

PM7_Back_Donation_Energy_ev -0.827

PM7_Electrophilicity_ev 14.593451632406287

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

SMILES c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCC[NH+]3CCOCC3)C(=O)N)CCCC[NH3+])CCCNC(=[NH2+])N

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCC[NH+]1CCOCC1)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N

InChI 1/C31H47N9O6S/c32-12-2-1-5-23(37-28(42)24(6-3-13-36-31(34)35)38-30(44)25-7-4-20-47-25)29(43)39-26(27(33)41)21-8-10-22(11-9-21)46-19-16-40-14-17-45-18-15-40/h4,7-11,20,23-24,26H,1-3,5-6,12-19,32H2,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)(H4,34,35,36)/p+3/fC31H50N9O6S/h32,36-40H,33-35H2/q+3

InChI_3D 1S/C31H48N9O6S/c32-12-2-1-5-23(37-28(42)24(6-3-13-36-31(34)35)38-30(44)25-7-4-20-47-25)29(43)39-26(27(33)41)21-8-10-22(11-9-21)46-19-16-40-14-17-45-18-15-40/h4,7-11,20,23-24,26,36H,1-3,5-6,12-19,32,34-35H2,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)/p+2/t23-,24-,26-/m0/s1

AuxInfo 1/1/N:20,21,22,1,23,24,6,2,3,4,5,26,27,16,17,25,18,19,28,7,8,9,30,31,10,29,12,14,13,11,15,36,34,32,35,40,39,37,38,33,42,44,43,41,45,46,47/E:(8,9)(10,11)(14,15)(17,18)(34,35)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+NNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;;s16;s17;;s20;;s20;s22;;s21;s22;s25;s8s12;s13s23;s14s24;d15;s16s17s25;s12;s15;s26;s11s31;s13s29;s14s30;s15s27;d11;d12;d13;d14;s18s19;s9s28;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s32;s33;s36;/rC:9.8846,-11.394,0;5.6005,-2.0841,0;5.9001,-3.793,0;4.6104,-2.2577,0;4.91,-3.9666,0;9.4166,-10.5087,0;10.8693,-11.2201,0;6.2403,-2.8526,0;4.2601,-3.1998,0;10.1123,-9.7882,0;9.9396,-8.8032,0;8.949,-2.3777,0;9.0761,-3.8783,0;8.6548,-6.4903,0;4.2456,-7.3994,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;11.2188,-4.5179,0;12.2037,-4.3452,0;6.8576,-7.8207,0;10.2338,-4.6906,0;7.8426,-7.648,0;1.9911,-1.8392,0;13.1887,-4.1725,0;5.8726,-7.9934,0;2.6331,-2.6058,0;7.9641,-2.5504,0;9.2488,-4.8633,0;8.8275,-7.4753,0;4.5885,-6.46,0;.8675,-.4975,0;9.292,-1.4383,0;3.2606,-7.5721,0;14.1737,-3.9998,0;9.0002,-8.4602,0;8.1367,-3.5354,0;9.4215,-5.8483,0;4.8876,-8.1661,0;10.7063,-8.1611,0;9.5911,-3.1444,0;9.8428,-3.2363,0;7.7155,-6.1474,0;.8675,1.5129,0;3.2752,-3.3725,0;11.0143,-10.2303,0;9.665,-11.8432,0;5.7727,-1.6146,0;6.2217,-4.1759,0;4.2905,-1.8734,0;4.74,-4.4368,0;8.9215,-10.4385,0;11.228,-11.5685,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.1324,-4.0254,0;11.3051,-5.0104,0;12.1174,-3.8527,0;12.2901,-4.8377,0;6.7712,-7.3282,0;6.9439,-8.3132,0;10.1474,-4.1981,0;10.3201,-5.1831,0;7.9289,-8.1405,0;7.7562,-7.1555,0;2.3744,-1.5181,0;1.6077,-2.1602,0;13.1024,-3.68,0;13.2751,-4.665,0;5.7863,-7.5009,0;5.959,-8.4858,0;2.2498,-2.9269,0;3.0165,-2.2848,0;7.8777,-2.0579,0;8.7563,-4.9496,0;9.32,-7.3889,0;5.081,-6.3737,0;8.9709,-1.055,0;9.7844,-1.352,0;3.0891,-8.0418,0;2.9396,-7.1888,0;14.0873,-3.5073,0;14.26,-4.4923,0;8.6169,-8.7813,0;7.7534,-3.8564,0;9.8912,-6.0197,0;4.7162,-8.6357,0;4.2675,-6.0767,0;.5465,-.8808,0;14.6662,-3.9135,0;

Duplicates CHEMBL5190945_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p7.sdf

Formula	C₃₁H₅₀N₉O₆S
MW	676.85
InChIKey	TXUDXDVMPLFXBA-RBZOTAQANA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	97
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	15
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.56
logP	2.4908
PSA	273.24
MR	184.503
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	314.48791
PM7_Total_Energy_ev	-8085.15112
PM7_Electronic_Energy_ev	-87749.91526
PM7_Dipole_Debye	28.12418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.134
PM7_LUMO_Energy_ev	-6.518
PM7_COSMO_Area_square_ang	700.4
PM7_COSMO_Volue_cubic_ang	830.07
PM7_Electron_Affinity_ev	6.518
PM7_Ionization_Energy_ev	13.134
PM7_Energy_Gap_ev	6.616
PM7_Global_Hardness_ev	3.308
PM7_Global_Softness_ev	0.3022974607013301
PM7_Chemical_Potential_ev	-9.826
PM7_Electronigativity_ev	9.826
PM7_Back_Donation_Energy_ev	-0.827
PM7_Electrophilicity_ev	14.593451632406287
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-amino-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-oxo-ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium
SMILES	c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCC[NH+]3CCOCC3)C(=O)N)CCCC[NH3+])CCCNC(=[NH2+])N
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCC[NH+]1CCOCC1)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N
InChI	1/C31H47N9O6S/c32-12-2-1-5-23(37-28(42)24(6-3-13-36-31(34)35)38-30(44)25-7-4-20-47-25)29(43)39-26(27(33)41)21-8-10-22(11-9-21)46-19-16-40-14-17-45-18-15-40/h4,7-11,20,23-24,26H,1-3,5-6,12-19,32H2,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)(H4,34,35,36)/p+3/fC31H50N9O6S/h32,36-40H,33-35H2/q+3
InChI_3D	1S/C31H48N9O6S/c32-12-2-1-5-23(37-28(42)24(6-3-13-36-31(34)35)38-30(44)25-7-4-20-47-25)29(43)39-26(27(33)41)21-8-10-22(11-9-21)46-19-16-40-14-17-45-18-15-40/h4,7-11,20,23-24,26,36H,1-3,5-6,12-19,32,34-35H2,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)/p+2/t23-,24-,26-/m0/s1
AuxInfo	1/1/N:20,21,22,1,23,24,6,2,3,4,5,26,27,16,17,25,18,19,28,7,8,9,30,31,10,29,12,14,13,11,15,36,34,32,35,40,39,37,38,33,42,44,43,41,45,46,47/E:(8,9)(10,11)(14,15)(17,18)(34,35)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+NNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;;s16;s17;;s20;;s20;s22;;s21;s22;s25;s8s12;s13s23;s14s24;d15;s16s17s25;s12;s15;s26;s11s31;s13s29;s14s30;s15s27;d11;d12;d13;d14;s18s19;s9s28;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s32;s33;s36;/rC:9.8846,-11.394,0;5.6005,-2.0841,0;5.9001,-3.793,0;4.6104,-2.2577,0;4.91,-3.9666,0;9.4166,-10.5087,0;10.8693,-11.2201,0;6.2403,-2.8526,0;4.2601,-3.1998,0;10.1123,-9.7882,0;9.9396,-8.8032,0;8.949,-2.3777,0;9.0761,-3.8783,0;8.6548,-6.4903,0;4.2456,-7.3994,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;11.2188,-4.5179,0;12.2037,-4.3452,0;6.8576,-7.8207,0;10.2338,-4.6906,0;7.8426,-7.648,0;1.9911,-1.8392,0;13.1887,-4.1725,0;5.8726,-7.9934,0;2.6331,-2.6058,0;7.9641,-2.5504,0;9.2488,-4.8633,0;8.8275,-7.4753,0;4.5885,-6.46,0;.8675,-.4975,0;9.292,-1.4383,0;3.2606,-7.5721,0;14.1737,-3.9998,0;9.0002,-8.4602,0;8.1367,-3.5354,0;9.4215,-5.8483,0;4.8876,-8.1661,0;10.7063,-8.1611,0;9.5911,-3.1444,0;9.8428,-3.2363,0;7.7155,-6.1474,0;.8675,1.5129,0;3.2752,-3.3725,0;11.0143,-10.2303,0;9.665,-11.8432,0;5.7727,-1.6146,0;6.2217,-4.1759,0;4.2905,-1.8734,0;4.74,-4.4368,0;8.9215,-10.4385,0;11.228,-11.5685,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.1324,-4.0254,0;11.3051,-5.0104,0;12.1174,-3.8527,0;12.2901,-4.8377,0;6.7712,-7.3282,0;6.9439,-8.3132,0;10.1474,-4.1981,0;10.3201,-5.1831,0;7.9289,-8.1405,0;7.7562,-7.1555,0;2.3744,-1.5181,0;1.6077,-2.1602,0;13.1024,-3.68,0;13.2751,-4.665,0;5.7863,-7.5009,0;5.959,-8.4858,0;2.2498,-2.9269,0;3.0165,-2.2848,0;7.8777,-2.0579,0;8.7563,-4.9496,0;9.32,-7.3889,0;5.081,-6.3737,0;8.9709,-1.055,0;9.7844,-1.352,0;3.0891,-8.0418,0;2.9396,-7.1888,0;14.0873,-3.5073,0;14.26,-4.4923,0;8.6169,-8.7813,0;7.7534,-3.8564,0;9.8912,-6.0197,0;4.7162,-8.6357,0;4.2675,-6.0767,0;.5465,-.8808,0;14.6662,-3.9135,0;
Duplicates	CHEMBL5190945_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p7.sdf