CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183159_s0_p7 (98014)

Formula C₂₆H₄₆N₆O₅S

MW 554.75

InChIKey PGIAYBDRSREMJY-QWLHKONZNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 85

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 85

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.48

logP -0.8712

PSA 232.82

MR 153.004

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.9817

PM7_Total_Energy_ev -6572.2193

PM7_Electronic_Energy_ev -71108.99095

PM7_Dipole_Debye 52.65829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.454

PM7_LUMO_Energy_ev -5.735

PM7_COSMO_Area_square_ang 538.47

PM7_COSMO_Volue_cubic_ang 714.75

PM7_Electron_Affinity_ev 5.735

PM7_Ionization_Energy_ev 11.454

PM7_Energy_Gap_ev 5.719

PM7_Global_Hardness_ev 2.8595

PM7_Global_Softness_ev 0.34971148802238156

PM7_Chemical_Potential_ev -8.5945

PM7_Electronigativity_ev 8.5945

PM7_Back_Donation_Energy_ev -0.714875

PM7_Electrophilicity_ev 12.915794763070467

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoate

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

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

InChI 1/C26H44N6O5S/c1-38-16-13-21(25(35)32-22(26(36)37)17-18-9-3-2-4-10-18)31-24(34)20(12-6-8-15-28)30-23(33)19(29)11-5-7-14-27/h2-4,9-10,19-22H,5-8,11-17,27-29H2,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/p+2/fC26H46N6O5S/h27-32H/q+2

InChI_3D 1S/C26H44N6O5S/c1-38-16-13-21(25(35)32-22(26(36)37)17-18-9-3-2-4-10-18)31-24(34)20(12-6-8-15-28)30-23(33)19(29)11-5-7-14-27/h2-4,9-10,19-22H,5-8,11-17,27-29H2,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/p+3/t19-,20-,21+,22-/m0/s1

AuxInfo 1/1/N:11,1,2,3,13,14,15,16,4,5,17,18,19,20,21,22,12,6,23,24,25,26,7,8,9,10,27,28,29,30,31,32,33,34,35,36,37,38/E:(3,4)(9,10)(36,37)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;;s13;s14;s13;s14;;s15;s16;s19;s7s17;s8s18;s9s19;s10s12;s20;s21;s23;s7s24;s8s25;s9s26;d7;d8;d9;d10;s10;s11s22;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,9.2066,0;.5,6.6085,0;-1.5,4.8764,0;1,4.0104,0;-4.4641,7.7425,0;0,3.0104,0;-.2321,11.0726,0;2.732,6.4745,0;-1.0981,11.5726,0;3.5981,5.9745,0;.634,10.5726,0;1.866,6.9745,0;-1.866,6.2425,0;-1.9641,12.0726,0;4.4641,5.4745,0;-2.7321,6.7425,0;1.5,10.0726,0;1,7.4745,0;-1,5.7425,0;0,4.0104,0;-2.8301,12.5726,0;5.3301,4.9745,0;2.366,9.5726,0;1.5,8.3405,0;-.5,6.6085,0;-1,4.0104,0;0,9.2066,0;1,5.7425,0;-2.5,4.8764,0;1.5,4.8764,0;1.5,3.1444,0;-3.5981,7.2425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7141,7.3094,0;-4.2141,8.1755,0;-4.8971,7.9925,0;.5,3.0104,0;-.5,3.0104,0;.0179,11.5056,0;-.4821,10.6396,0;2.482,6.0415,0;2.982,6.9075,0;-1.3481,11.1396,0;-.8481,12.0056,0;3.3481,5.5415,0;3.8481,6.4075,0;.884,11.0056,0;.384,10.1396,0;1.616,6.5415,0;2.116,7.4075,0;-1.616,6.6755,0;-2.116,5.8094,0;-2.2141,11.6396,0;-1.7141,12.5056,0;4.2141,5.0415,0;4.7141,5.9075,0;-2.9821,6.3094,0;-2.4821,7.1755,0;1.75,10.5056,0;.567,7.7245,0;-.567,5.4925,0;0,4.5104,0;-3.0801,12.1396,0;-2.5801,13.0056,0;5.0801,4.5415,0;5.5801,5.4075,0;2.616,10.0056,0;2.116,9.1396,0;2,8.3405,0;-.75,7.0415,0;-1.25,3.5774,0;-3.2631,12.8226,0;5.7631,4.7245,0;2.799,9.3226,0;

Duplicates ChEBI183159_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p7.sdf

Formula	C₂₆H₄₆N₆O₅S
MW	554.75
InChIKey	PGIAYBDRSREMJY-QWLHKONZNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	85
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	85
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.48
logP	-0.8712
PSA	232.82
MR	153.004
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.9817
PM7_Total_Energy_ev	-6572.2193
PM7_Electronic_Energy_ev	-71108.99095
PM7_Dipole_Debye	52.65829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.454
PM7_LUMO_Energy_ev	-5.735
PM7_COSMO_Area_square_ang	538.47
PM7_COSMO_Volue_cubic_ang	714.75
PM7_Electron_Affinity_ev	5.735
PM7_Ionization_Energy_ev	11.454
PM7_Energy_Gap_ev	5.719
PM7_Global_Hardness_ev	2.8595
PM7_Global_Softness_ev	0.34971148802238156
PM7_Chemical_Potential_ev	-8.5945
PM7_Electronigativity_ev	8.5945
PM7_Back_Donation_Energy_ev	-0.714875
PM7_Electrophilicity_ev	12.915794763070467
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC)NC(=O)[C@H](CCCC[NH3+])[NH3+]
InChI	1/C26H44N6O5S/c1-38-16-13-21(25(35)32-22(26(36)37)17-18-9-3-2-4-10-18)31-24(34)20(12-6-8-15-28)30-23(33)19(29)11-5-7-14-27/h2-4,9-10,19-22H,5-8,11-17,27-29H2,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/p+2/fC26H46N6O5S/h27-32H/q+2
InChI_3D	1S/C26H44N6O5S/c1-38-16-13-21(25(35)32-22(26(36)37)17-18-9-3-2-4-10-18)31-24(34)20(12-6-8-15-28)30-23(33)19(29)11-5-7-14-27/h2-4,9-10,19-22H,5-8,11-17,27-29H2,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/p+3/t19-,20-,21+,22-/m0/s1
AuxInfo	1/1/N:11,1,2,3,13,14,15,16,4,5,17,18,19,20,21,22,12,6,23,24,25,26,7,8,9,10,27,28,29,30,31,32,33,34,35,36,37,38/E:(3,4)(9,10)(36,37)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;;s13;s14;s13;s14;;s15;s16;s19;s7s17;s8s18;s9s19;s10s12;s20;s21;s23;s7s24;s8s25;s9s26;d7;d8;d9;d10;s10;s11s22;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,9.2066,0;.5,6.6085,0;-1.5,4.8764,0;1,4.0104,0;-4.4641,7.7425,0;0,3.0104,0;-.2321,11.0726,0;2.732,6.4745,0;-1.0981,11.5726,0;3.5981,5.9745,0;.634,10.5726,0;1.866,6.9745,0;-1.866,6.2425,0;-1.9641,12.0726,0;4.4641,5.4745,0;-2.7321,6.7425,0;1.5,10.0726,0;1,7.4745,0;-1,5.7425,0;0,4.0104,0;-2.8301,12.5726,0;5.3301,4.9745,0;2.366,9.5726,0;1.5,8.3405,0;-.5,6.6085,0;-1,4.0104,0;0,9.2066,0;1,5.7425,0;-2.5,4.8764,0;1.5,4.8764,0;1.5,3.1444,0;-3.5981,7.2425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7141,7.3094,0;-4.2141,8.1755,0;-4.8971,7.9925,0;.5,3.0104,0;-.5,3.0104,0;.0179,11.5056,0;-.4821,10.6396,0;2.482,6.0415,0;2.982,6.9075,0;-1.3481,11.1396,0;-.8481,12.0056,0;3.3481,5.5415,0;3.8481,6.4075,0;.884,11.0056,0;.384,10.1396,0;1.616,6.5415,0;2.116,7.4075,0;-1.616,6.6755,0;-2.116,5.8094,0;-2.2141,11.6396,0;-1.7141,12.5056,0;4.2141,5.0415,0;4.7141,5.9075,0;-2.9821,6.3094,0;-2.4821,7.1755,0;1.75,10.5056,0;.567,7.7245,0;-.567,5.4925,0;0,4.5104,0;-3.0801,12.1396,0;-2.5801,13.0056,0;5.0801,4.5415,0;5.5801,5.4075,0;2.616,10.0056,0;2.116,9.1396,0;2,8.3405,0;-.75,7.0415,0;-1.25,3.5774,0;-3.2631,12.8226,0;5.7631,4.7245,0;2.799,9.3226,0;
Duplicates	ChEBI183159_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p7.sdf