CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193897_s0_p7 (107228)

Formula C₂₀H₂₆N₃O₈S

MW 468.5

InChIKey DOIXBPWLDANPTA-NXBFPHLKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.27

logP -0.0558

PSA 223.04

MR 117.225

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.99063

PM7_Total_Energy_ev -5908.63617

PM7_Electronic_Energy_ev -53309.73467

PM7_Dipole_Debye 13.66173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.787

PM7_LUMO_Energy_ev 1.294

PM7_COSMO_Area_square_ang 406.58

PM7_COSMO_Volue_cubic_ang 543.4

PM7_Electron_Affinity_ev -1.294

PM7_Ionization_Energy_ev 5.787

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -2.2465

PM7_Electronigativity_ev 2.2465

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 0.7127188603304618

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-1-(2-hydroxyphenyl)-2-methyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(c(c1)C(C(C=O)C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES O=C[C@@H]([C@@H](c1ccccc1O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C

InChI 1/C20H27N3O8S/c1-11(9-24)18(12-4-2-3-5-15(12)25)32-10-14(19(29)22-8-17(27)28)23-16(26)7-6-13(21)20(30)31/h2-5,9,11,13-14,18,25H,6-8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/fC20H26N3O8S/h21-23H/q-1

InChI_3D 1S/C20H27N3O8S/c1-11(9-24)18(12-4-2-3-5-15(12)25)32-10-14(19(29)22-8-17(27)28)23-16(26)7-6-13(21)20(30)31/h2-5,9,11,13-14,18,25H,6-8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t11-,13+,14+,18-/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,15,13,14,7,16,18,5,20,19,6,8,10,17,9,11,21,22,23,24,29,25,27,30,26,28,31,32/E:(27,28)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s5;s7s12s17;s9s16;s11s15;s20;s9s14;s8s19;d7;d8;d9;d10;d11;s6;s10;s11;s16s17;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s29;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1051,3.3651,0;2.3569,-2.0998,0;4.0948,-.1049,0;6.6944,.3874,0;.2518,-4.4596,0;3.47,2.995,0;1.4894,-2.5972,0;5.8269,-.11,0;.6219,-3.0947,0;2.7299,.2651,0;1.735,2.0001,0;2.6025,2.4976,0;3.2273,-.6023,0;-.2456,-3.5921,0;-1.1131,-4.0896,0;4.9594,-.6075,0;2.3598,-1.0998,0;2.6076,4.2296,0;3.2214,-2.6023,0;4.0978,.8951,0;6.6973,1.3874,0;1.2518,-4.4626,0;0,3.0104,0;7.5589,-.1151,0;-.2507,-5.3242,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6051,3.3666,0;3.2213,3.4288,0;3.9037,3.2437,0;3.7187,2.5613,0;1.2407,-2.1635,0;1.7381,-3.031,0;5.5781,.3237,0;6.0756,-.5438,0;.3732,-2.6609,0;.8706,-3.5284,0;3.1636,.5139,0;2.2961,.0164,0;1.4863,2.4339,0;2.8512,2.0638,0;3.476,-1.0361,0;-.4943,-3.1584,0;-1.3618,-3.6558,0;-1.5469,-4.3383,0;4.9579,-1.1075,0;1.9276,-.8485,0;-.433,3.2604,0;-.8644,-4.5233,0;

Duplicates ChEBI193897_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₈S
MW	468.5
InChIKey	DOIXBPWLDANPTA-NXBFPHLKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.27
logP	-0.0558
PSA	223.04
MR	117.225
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.99063
PM7_Total_Energy_ev	-5908.63617
PM7_Electronic_Energy_ev	-53309.73467
PM7_Dipole_Debye	13.66173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.787
PM7_LUMO_Energy_ev	1.294
PM7_COSMO_Area_square_ang	406.58
PM7_COSMO_Volue_cubic_ang	543.4
PM7_Electron_Affinity_ev	-1.294
PM7_Ionization_Energy_ev	5.787
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-2.2465
PM7_Electronigativity_ev	2.2465
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	0.7127188603304618
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-1-(2-hydroxyphenyl)-2-methyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(c(c1)C(C(C=O)C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C[C@@H]([C@@H](c1ccccc1O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C
InChI	1/C20H27N3O8S/c1-11(9-24)18(12-4-2-3-5-15(12)25)32-10-14(19(29)22-8-17(27)28)23-16(26)7-6-13(21)20(30)31/h2-5,9,11,13-14,18,25H,6-8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/fC20H26N3O8S/h21-23H/q-1
InChI_3D	1S/C20H27N3O8S/c1-11(9-24)18(12-4-2-3-5-15(12)25)32-10-14(19(29)22-8-17(27)28)23-16(26)7-6-13(21)20(30)31/h2-5,9,11,13-14,18,25H,6-8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t11-,13+,14+,18-/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,15,13,14,7,16,18,5,20,19,6,8,10,17,9,11,21,22,23,24,29,25,27,30,26,28,31,32/E:(27,28)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s5;s7s12s17;s9s16;s11s15;s20;s9s14;s8s19;d7;d8;d9;d10;d11;s6;s10;s11;s16s17;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s29;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1051,3.3651,0;2.3569,-2.0998,0;4.0948,-.1049,0;6.6944,.3874,0;.2518,-4.4596,0;3.47,2.995,0;1.4894,-2.5972,0;5.8269,-.11,0;.6219,-3.0947,0;2.7299,.2651,0;1.735,2.0001,0;2.6025,2.4976,0;3.2273,-.6023,0;-.2456,-3.5921,0;-1.1131,-4.0896,0;4.9594,-.6075,0;2.3598,-1.0998,0;2.6076,4.2296,0;3.2214,-2.6023,0;4.0978,.8951,0;6.6973,1.3874,0;1.2518,-4.4626,0;0,3.0104,0;7.5589,-.1151,0;-.2507,-5.3242,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6051,3.3666,0;3.2213,3.4288,0;3.9037,3.2437,0;3.7187,2.5613,0;1.2407,-2.1635,0;1.7381,-3.031,0;5.5781,.3237,0;6.0756,-.5438,0;.3732,-2.6609,0;.8706,-3.5284,0;3.1636,.5139,0;2.2961,.0164,0;1.4863,2.4339,0;2.8512,2.0638,0;3.476,-1.0361,0;-.4943,-3.1584,0;-1.3618,-3.6558,0;-1.5469,-4.3383,0;4.9579,-1.1075,0;1.9276,-.8485,0;-.433,3.2604,0;-.8644,-4.5233,0;
Duplicates	ChEBI193897_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p7.sdf