CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193895_s0_p0 (107223)

Formula C₂₀H₂₇N₃O₈S

MW 469.51

InChIKey VGSIXSURMOKXRO-YLKJJPGGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.69

logP 1.3613

PSA 221.42

MR 115.967

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.55956

PM7_Total_Energy_ev -5920.13232

PM7_Electronic_Energy_ev -54325.65315

PM7_Dipole_Debye 1.17707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 391.81

PM7_COSMO_Volue_cubic_ang 553.3

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.532994467984934

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-1-(4-hydroxyphenyl)-2-methyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1C(C(C=O)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=C[C@@H]([C@@H](c1ccc(cc1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C

InChI 1/C20H27N3O8S/c1-11(9-24)18(12-2-4-13(25)5-3-12)32-10-15(19(29)22-8-17(27)28)23-16(26)7-6-14(21)20(30)31/h2-5,9,11,14-15,18,25H,6-8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/f/h22-23,27,30H

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

AuxInfo 1/1/N:12,1,2,3,4,15,13,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,27,30,26,28,31,32/E:(2,3)(4,5)(27,28)(30,31)/F:12,1,2,3,4,15,13,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,30,27,26,31,28,32/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;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;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;3.866,.5,0;3,-2,0;3.866,-4.5,0;4.866,3.5,0;-1,-2,0;3.866,1.5,0;3.866,-3.5,0;3.866,2.5,0;2,-1,0;0,-1,0;0,-2,0;3,-1,0;3.866,3.5,0;3.866,4.5,0;3.866,-2.5,0;3,0,0;-.866,-3.5,0;4.7321,0,0;2.134,-2.5,0;3,-5,0;5.366,4.366,0;0,3.0104,0;4.7321,-5,0;5.366,2.634,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-1,-1.5,0;-1,-2.5,0;-1.5,-2,0;4.366,1.5,0;3.366,1.5,0;3.366,-3.5,0;4.366,-3.5,0;4.366,2.5,0;3.366,2.5,0;2,-1.5,0;2,-.5,0;-.5,-1,0;.5,-2,0;3.5,-1,0;3.366,3.5,0;4.299,4.75,0;3.433,4.75,0;4.299,-2.25,0;2.567,.25,0;-.433,3.2604,0;4.7321,-5.5,0;5.866,2.634,0;

Duplicates ChEBI193895_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193895_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193895_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193895_s0_p0.sdf

Formula	C₂₀H₂₇N₃O₈S
MW	469.51
InChIKey	VGSIXSURMOKXRO-YLKJJPGGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.69
logP	1.3613
PSA	221.42
MR	115.967
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.55956
PM7_Total_Energy_ev	-5920.13232
PM7_Electronic_Energy_ev	-54325.65315
PM7_Dipole_Debye	1.17707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	391.81
PM7_COSMO_Volue_cubic_ang	553.3
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.532994467984934
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-1-(4-hydroxyphenyl)-2-methyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1C(C(C=O)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C[C@@H]([C@@H](c1ccc(cc1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C
InChI	1/C20H27N3O8S/c1-11(9-24)18(12-2-4-13(25)5-3-12)32-10-15(19(29)22-8-17(27)28)23-16(26)7-6-14(21)20(30)31/h2-5,9,11,14-15,18,25H,6-8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/f/h22-23,27,30H
InChI_3D	1S/C20H27N3O8S/c1-11(9-24)18(12-2-4-13(25)5-3-12)32-10-15(19(29)22-8-17(27)28)23-16(26)7-6-14(21)20(30)31/h2-5,9,11,14-15,18,25H,6-8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t11-,14+,15+,18-/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,15,13,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,27,30,26,28,31,32/E:(2,3)(4,5)(27,28)(30,31)/F:12,1,2,3,4,15,13,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,30,27,26,31,28,32/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;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;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;3.866,.5,0;3,-2,0;3.866,-4.5,0;4.866,3.5,0;-1,-2,0;3.866,1.5,0;3.866,-3.5,0;3.866,2.5,0;2,-1,0;0,-1,0;0,-2,0;3,-1,0;3.866,3.5,0;3.866,4.5,0;3.866,-2.5,0;3,0,0;-.866,-3.5,0;4.7321,0,0;2.134,-2.5,0;3,-5,0;5.366,4.366,0;0,3.0104,0;4.7321,-5,0;5.366,2.634,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-1,-1.5,0;-1,-2.5,0;-1.5,-2,0;4.366,1.5,0;3.366,1.5,0;3.366,-3.5,0;4.366,-3.5,0;4.366,2.5,0;3.366,2.5,0;2,-1.5,0;2,-.5,0;-.5,-1,0;.5,-2,0;3.5,-1,0;3.366,3.5,0;4.299,4.75,0;3.433,4.75,0;4.299,-2.25,0;2.567,.25,0;-.433,3.2604,0;4.7321,-5.5,0;5.866,2.634,0;
Duplicates	ChEBI193895_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193895_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193895_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193895_s0_p0.sdf