CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193897_s0_p0 (107227)

Formula C₂₀H₂₇N₃O₈S

MW 469.51

InChIKey DOIXBPWLDANPTA-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 -331.63619

PM7_Total_Energy_ev -5920.17074

PM7_Electronic_Energy_ev -53888.20225

PM7_Dipole_Debye 3.00089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 401.33

PM7_COSMO_Volue_cubic_ang 557.7

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.526446445386064

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

SMILES c1ccc(c(c1)C(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](c1ccccc1O)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(12-4-2-3-5-15(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)/f/h22-23,27,30H

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)/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:12,1,2,3,4,15,13,14,7,16,18,5,20,19,6,8,10,17,9,11,21,22,23,24,29,25,30,27,26,31,28,32/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;/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;-.2507,-5.3242,0;0,3.0104,0;7.5589,-.1151,0;1.2518,-4.4626,0;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;1.7381,-3.031,0;1.2407,-2.1635,0;5.5781,.3237,0;6.0756,-.5438,0;.8706,-3.5284,0;.3732,-2.6609,0;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;-1.1146,-4.5896,0;-1.5454,-3.8383,0;4.9579,-1.1075,0;1.9276,-.8485,0;-.433,3.2604,0;7.9927,.1336,0;1.5005,-4.8963,0;

Duplicates ChEBI193897_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p0.sdf

Formula	C₂₀H₂₇N₃O₈S
MW	469.51
InChIKey	DOIXBPWLDANPTA-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	-331.63619
PM7_Total_Energy_ev	-5920.17074
PM7_Electronic_Energy_ev	-53888.20225
PM7_Dipole_Debye	3.00089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	401.33
PM7_COSMO_Volue_cubic_ang	557.7
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.526446445386064
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-1-(2-hydroxyphenyl)-2-methyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(c(c1)C(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](c1ccccc1O)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(12-4-2-3-5-15(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)/f/h22-23,27,30H
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)/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:12,1,2,3,4,15,13,14,7,16,18,5,20,19,6,8,10,17,9,11,21,22,23,24,29,25,30,27,26,31,28,32/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;/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;-.2507,-5.3242,0;0,3.0104,0;7.5589,-.1151,0;1.2518,-4.4626,0;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;1.7381,-3.031,0;1.2407,-2.1635,0;5.5781,.3237,0;6.0756,-.5438,0;.8706,-3.5284,0;.3732,-2.6609,0;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;-1.1146,-4.5896,0;-1.5454,-3.8383,0;4.9579,-1.1075,0;1.9276,-.8485,0;-.433,3.2604,0;7.9927,.1336,0;1.5005,-4.8963,0;
Duplicates	ChEBI193897_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193897_s0_p0.sdf