CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184195_s0_p7 (98923)

Formula C₂₀H₂₆N₃O₉S

MW 484.5

InChIKey PZTUENGKEHDYLI-VLHBSKMANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.84

logP -0.2932

PSA 232.27

MR 118.91

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.2682

PM7_Total_Energy_ev -6203.49164

PM7_Electronic_Energy_ev -55003.51095

PM7_Dipole_Debye 9.42552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.031

PM7_LUMO_Energy_ev 1.284

PM7_COSMO_Area_square_ang 421.86

PM7_COSMO_Volue_cubic_ang 555.14

PM7_Electron_Affinity_ev -1.284

PM7_Ionization_Energy_ev 6.031

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -2.3735

PM7_Electronigativity_ev 2.3735

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 0.7701301777170199

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-(2-hydroxy-4-methoxy-phenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(cc(c1C(CC=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)OC

Canonical_SMILES O=CC[C@H](c1ccc(cc1O)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]

InChI 1/C20H27N3O9S/c1-32-11-2-3-12(15(25)8-11)16(6-7-24)33-10-14(19(29)22-9-18(27)28)23-17(26)5-4-13(21)20(30)31/h2-3,7-8,13-14,16,25H,4-6,9-10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/fC20H26N3O9S/h21-23H/q-1

InChI_3D 1S/C20H27N3O9S/c1-32-11-2-3-12(15(25)8-11)16(6-7-24)33-10-14(19(29)22-9-18(27)28)23-17(26)5-4-13(21)20(30)31/h2-3,7-8,13-14,16,25H,4-6,9-10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t13-,14-,16-/m1/s1

AuxInfo 1/1/N:12,2,1,16,14,13,7,3,15,17,5,4,20,19,6,18,8,10,9,11,21,22,23,24,29,25,27,30,26,28,31,32,33/E:(27,28)(30,31)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;;s7;s8;s10;s14;;s4s13;s9s17;s11s16;s20;s9s15;s8s19;d7;d8;d9;d10;d11;s6;s10;s11;s5s12;s17s18;s1;s2;s3;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s29;s21;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.3805,.6382,0;-3.4907,4.736,0;-5.4856,2.9981,0;-7.4804,1.2601,0;-2.8658,7.8359,0;1.7313,-1.0038,0;-2.8831,1.5057,0;-2.9932,5.6035,0;-6.983,2.1276,0;-2.4958,6.471,0;-4.1206,3.3681,0;-2.3856,2.3732,0;-4.9881,3.8656,0;-1.9983,7.3385,0;-1.5009,8.206,0;-6.4855,2.9951,0;-4.4907,4.733,0;-4.3805,.6353,0;-2.9881,3.8715,0;-4.983,2.1335,0;-6.9779,.3956,0;-3.7304,7.3334,0;0,3.0104,0;-8.4804,1.2572,0;-2.8688,8.8359,0;1.7328,-.0038,0;-3.2531,2.8707,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.1292,.206,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.3168,1.7544,0;-2.4493,1.257,0;-2.5595,5.3548,0;-3.427,5.8522,0;-6.5492,1.8789,0;-7.4167,2.3763,0;-2.062,6.2223,0;-2.9295,6.7197,0;-4.3693,2.9344,0;-3.8719,3.8019,0;-2.1369,2.807,0;-5.4219,4.1143,0;-1.5646,7.0898,0;-1.9346,8.4547,0;-1.2522,8.6397,0;-6.7368,3.4274,0;-4.7419,5.1653,0;-.433,3.2604,0;-1.0672,7.9573,0;

Duplicates ChEBI184195_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184195_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184195_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184195_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₉S
MW	484.5
InChIKey	PZTUENGKEHDYLI-VLHBSKMANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.84
logP	-0.2932
PSA	232.27
MR	118.91
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.2682
PM7_Total_Energy_ev	-6203.49164
PM7_Electronic_Energy_ev	-55003.51095
PM7_Dipole_Debye	9.42552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.031
PM7_LUMO_Energy_ev	1.284
PM7_COSMO_Area_square_ang	421.86
PM7_COSMO_Volue_cubic_ang	555.14
PM7_Electron_Affinity_ev	-1.284
PM7_Ionization_Energy_ev	6.031
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-2.3735
PM7_Electronigativity_ev	2.3735
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	0.7701301777170199
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-(2-hydroxy-4-methoxy-phenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(cc(c1C(CC=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)OC
Canonical_SMILES	O=CC[C@H](c1ccc(cc1O)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C20H27N3O9S/c1-32-11-2-3-12(15(25)8-11)16(6-7-24)33-10-14(19(29)22-9-18(27)28)23-17(26)5-4-13(21)20(30)31/h2-3,7-8,13-14,16,25H,4-6,9-10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/fC20H26N3O9S/h21-23H/q-1
InChI_3D	1S/C20H27N3O9S/c1-32-11-2-3-12(15(25)8-11)16(6-7-24)33-10-14(19(29)22-9-18(27)28)23-17(26)5-4-13(21)20(30)31/h2-3,7-8,13-14,16,25H,4-6,9-10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t13-,14-,16-/m1/s1
AuxInfo	1/1/N:12,2,1,16,14,13,7,3,15,17,5,4,20,19,6,18,8,10,9,11,21,22,23,24,29,25,27,30,26,28,31,32,33/E:(27,28)(30,31)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;;s7;s8;s10;s14;;s4s13;s9s17;s11s16;s20;s9s15;s8s19;d7;d8;d9;d10;d11;s6;s10;s11;s5s12;s17s18;s1;s2;s3;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s29;s21;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.3805,.6382,0;-3.4907,4.736,0;-5.4856,2.9981,0;-7.4804,1.2601,0;-2.8658,7.8359,0;1.7313,-1.0038,0;-2.8831,1.5057,0;-2.9932,5.6035,0;-6.983,2.1276,0;-2.4958,6.471,0;-4.1206,3.3681,0;-2.3856,2.3732,0;-4.9881,3.8656,0;-1.9983,7.3385,0;-1.5009,8.206,0;-6.4855,2.9951,0;-4.4907,4.733,0;-4.3805,.6353,0;-2.9881,3.8715,0;-4.983,2.1335,0;-6.9779,.3956,0;-3.7304,7.3334,0;0,3.0104,0;-8.4804,1.2572,0;-2.8688,8.8359,0;1.7328,-.0038,0;-3.2531,2.8707,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.1292,.206,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.3168,1.7544,0;-2.4493,1.257,0;-2.5595,5.3548,0;-3.427,5.8522,0;-6.5492,1.8789,0;-7.4167,2.3763,0;-2.062,6.2223,0;-2.9295,6.7197,0;-4.3693,2.9344,0;-3.8719,3.8019,0;-2.1369,2.807,0;-5.4219,4.1143,0;-1.5646,7.0898,0;-1.9346,8.4547,0;-1.2522,8.6397,0;-6.7368,3.4274,0;-4.7419,5.1653,0;-.433,3.2604,0;-1.0672,7.9573,0;
Duplicates	ChEBI184195_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184195_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184195_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184195_s0_p7.sdf