CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189944_s0_p7 (2532087)

Formula C₂₆H₄₆N₈O₅

MW 550.7

InChIKey MUSNYNFWBHAKJJ-IROBHLLDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.9

logP 0.2879

PSA 243.95

MR 151.511

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.57982

PM7_Total_Energy_ev -6767.96422

PM7_Electronic_Energy_ev -74782.75943

PM7_Dipole_Debye 25.22028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.449

PM7_LUMO_Energy_ev -5.208

PM7_COSMO_Area_square_ang 517.41

PM7_COSMO_Volue_cubic_ang 693.36

PM7_Electron_Affinity_ev 5.208

PM7_Ionization_Energy_ev 12.449

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -8.8285

PM7_Electronigativity_ev 8.8285

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 10.764039808037564

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-azaniumyl-hexanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+]

InChI 1/C26H44N8O5/c1-16(2)21(34-22(35)18(28)11-8-14-31-26(29)30)24(37)32-19(12-6-7-13-27)23(36)33-20(25(38)39)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-21H,6-8,11-15,27-28H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H4,29,30,31)/p+2/fC26H46N8O5/h27-28,31-34H,29-30H2/q+2

InChI_3D 1S/C26H45N8O5/c1-16(2)21(34-22(35)18(28)11-8-14-31-26(29)30)24(37)32-19(12-6-7-13-27)23(36)33-20(25(38)39)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-21,31H,6-8,11-15,27-30H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)/p+2/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,15,16,17,4,5,19,18,20,21,14,26,6,22,24,25,23,7,9,8,10,11,29,30,27,28,34,32,33,31,35,37,36,38,39/E:(1,2)(4,5)(9,10)(29,30)(38,39)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+N+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;s15;s17;s16;s17;s7s19;s8;s9s18;s10s14;s12s13s23;d11;s11;s20;s22;s7s23;s8s24;s9s25;s11s21;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s27;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5981,4.5104,0;2.732,5.7425,0;1.5,4.8764,0;-1,4.0104,0;8.4282,5.1444,0;3.9641,7.6085,0;5.3301,7.2425,0;0,3.0104,0;0,7.4745,0;-.5,8.3405,0;5.8301,4.6444,0;.5,6.6085,0;4.9641,4.1444,0;-1,9.2066,0;6.6962,5.1444,0;4.0981,3.6444,0;3.5981,6.2425,0;1,5.7425,0;0,4.0104,0;4.4641,6.7425,0;8.4282,4.1444,0;9.2942,5.6444,0;-1.5,10.0726,0;3.232,3.1444,0;4.0981,5.3764,0;1.866,6.2425,0;1,4.0104,0;7.5622,5.6444,0;2.5981,4.5104,0;2.732,4.7425,0;2.5,4.8764,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3971,7.8585,0;3.5311,7.3585,0;3.7141,8.0415,0;5.5801,6.8094,0;5.0801,7.6755,0;5.7631,7.4925,0;-.5,3.0104,0;.5,3.0104,0;-.433,7.2245,0;.433,7.7245,0;-.067,8.5905,0;-.933,8.0905,0;6.0801,4.2114,0;5.5801,5.0774,0;.067,6.3585,0;.933,6.8585,0;5.2141,3.7114,0;4.7141,4.5774,0;-.567,9.4566,0;-1.433,8.9566,0;6.9462,4.7114,0;6.4462,5.5774,0;4.3481,3.2114,0;3.3481,6.6755,0;.567,5.4925,0;0,4.5104,0;4.7141,6.3094,0;7.9952,3.8944,0;9.7272,5.3944,0;9.2942,6.1444,0;-1.067,10.3226,0;-1.933,9.8226,0;3.482,2.7114,0;2.982,3.5774,0;4.5981,5.3764,0;1.866,6.7425,0;1.25,3.5774,0;7.5622,6.1444,0;8.8612,3.8944,0;-1.75,10.5056,0;2.799,2.8944,0;

Duplicates CHEMBL5189944_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p7.sdf

Formula	C₂₆H₄₆N₈O₅
MW	550.7
InChIKey	MUSNYNFWBHAKJJ-IROBHLLDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.9
logP	0.2879
PSA	243.95
MR	151.511
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.57982
PM7_Total_Energy_ev	-6767.96422
PM7_Electronic_Energy_ev	-74782.75943
PM7_Dipole_Debye	25.22028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.449
PM7_LUMO_Energy_ev	-5.208
PM7_COSMO_Area_square_ang	517.41
PM7_COSMO_Volue_cubic_ang	693.36
PM7_Electron_Affinity_ev	5.208
PM7_Ionization_Energy_ev	12.449
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-8.8285
PM7_Electronigativity_ev	8.8285
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	10.764039808037564
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-azaniumyl-hexanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
InChI	1/C26H44N8O5/c1-16(2)21(34-22(35)18(28)11-8-14-31-26(29)30)24(37)32-19(12-6-7-13-27)23(36)33-20(25(38)39)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-21H,6-8,11-15,27-28H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H4,29,30,31)/p+2/fC26H46N8O5/h27-28,31-34H,29-30H2/q+2
InChI_3D	1S/C26H45N8O5/c1-16(2)21(34-22(35)18(28)11-8-14-31-26(29)30)24(37)32-19(12-6-7-13-27)23(36)33-20(25(38)39)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-21,31H,6-8,11-15,27-30H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)/p+2/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,15,16,17,4,5,19,18,20,21,14,26,6,22,24,25,23,7,9,8,10,11,29,30,27,28,34,32,33,31,35,37,36,38,39/E:(1,2)(4,5)(9,10)(29,30)(38,39)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+N+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;s15;s17;s16;s17;s7s19;s8;s9s18;s10s14;s12s13s23;d11;s11;s20;s22;s7s23;s8s24;s9s25;s11s21;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s27;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5981,4.5104,0;2.732,5.7425,0;1.5,4.8764,0;-1,4.0104,0;8.4282,5.1444,0;3.9641,7.6085,0;5.3301,7.2425,0;0,3.0104,0;0,7.4745,0;-.5,8.3405,0;5.8301,4.6444,0;.5,6.6085,0;4.9641,4.1444,0;-1,9.2066,0;6.6962,5.1444,0;4.0981,3.6444,0;3.5981,6.2425,0;1,5.7425,0;0,4.0104,0;4.4641,6.7425,0;8.4282,4.1444,0;9.2942,5.6444,0;-1.5,10.0726,0;3.232,3.1444,0;4.0981,5.3764,0;1.866,6.2425,0;1,4.0104,0;7.5622,5.6444,0;2.5981,4.5104,0;2.732,4.7425,0;2.5,4.8764,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3971,7.8585,0;3.5311,7.3585,0;3.7141,8.0415,0;5.5801,6.8094,0;5.0801,7.6755,0;5.7631,7.4925,0;-.5,3.0104,0;.5,3.0104,0;-.433,7.2245,0;.433,7.7245,0;-.067,8.5905,0;-.933,8.0905,0;6.0801,4.2114,0;5.5801,5.0774,0;.067,6.3585,0;.933,6.8585,0;5.2141,3.7114,0;4.7141,4.5774,0;-.567,9.4566,0;-1.433,8.9566,0;6.9462,4.7114,0;6.4462,5.5774,0;4.3481,3.2114,0;3.3481,6.6755,0;.567,5.4925,0;0,4.5104,0;4.7141,6.3094,0;7.9952,3.8944,0;9.7272,5.3944,0;9.2942,6.1444,0;-1.067,10.3226,0;-1.933,9.8226,0;3.482,2.7114,0;2.982,3.5774,0;4.5981,5.3764,0;1.866,6.7425,0;1.25,3.5774,0;7.5622,6.1444,0;8.8612,3.8944,0;-1.75,10.5056,0;2.799,2.8944,0;
Duplicates	CHEMBL5189944_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p7.sdf