CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193896_s0_p7 (107226)

Formula C₂₀H₂₆N₃O₈S

MW 468.5

InChIKey ZJLIGSUNHXUEKY-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 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.37

logP -0.6465

PSA 223.04

MR 116.402

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.64154

PM7_Total_Energy_ev -5907.94949

PM7_Electronic_Energy_ev -50436.11421

PM7_Dipole_Debye 15.56238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.769

PM7_LUMO_Energy_ev 1.901

PM7_COSMO_Area_square_ang 434.04

PM7_COSMO_Volue_cubic_ang 544.04

PM7_Electron_Affinity_ev -1.901

PM7_Ionization_Energy_ev 5.769

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -1.934

PM7_Electronigativity_ev 1.934

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 0.48766049543676665

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

SMILES c1ccc(cc1)C(C(C=O)(C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C[C@]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(O)C

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

InChI_3D 1S/C20H27N3O8S/c1-20(31,11-24)17(12-5-3-2-4-6-12)32-10-14(18(28)22-9-16(26)27)23-15(25)8-7-13(21)19(29)30/h2-6,11,13-14,17,31H,7-10,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p+1/t13-,14-,17-,20-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,5,15,13,14,16,7,6,19,18,8,10,17,9,11,20,21,22,23,24,25,27,29,26,28,30,31,32/E:(3,4)(5,6)(26,27)(29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s6;s9s16;s11s15;s7s12s17;s19;s9s14;s8s18;d7;d8;d9;d10;d11;s10;s11;s20;s16s17;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s31;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;4.5,2.1444,0;3,4.0104,0;3.866,6.5104,0;7.5,1.1444,0;0,5.0104,0;5.5,2.1444,0;3.866,5.5104,0;6.5,2.1444,0;2,3.0104,0;0,3.0104,0;3,3.0104,0;7.5,2.1444,0;0,4.0104,0;8.5,2.1444,0;3.866,4.5104,0;4,3.0104,0;-1.5,4.8764,0;4,1.2783,0;2.134,4.5104,0;3,7.0104,0;6.634,.6444,0;4.732,7.0104,0;8.366,.6444,0;1,4.0104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,3.5774,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;5.5,1.6444,0;5.5,2.6444,0;3.366,5.5104,0;4.366,5.5104,0;6.5,2.6444,0;6.5,1.6444,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;3,2.5104,0;7.5,2.6444,0;8.5,1.6444,0;9,2.1444,0;4.299,4.2604,0;4.25,3.4434,0;1.25,4.4434,0;8.5,2.6444,0;

Duplicates ChEBI193896_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193896_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193896_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193896_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₈S
MW	468.5
InChIKey	ZJLIGSUNHXUEKY-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	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.37
logP	-0.6465
PSA	223.04
MR	116.402
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.64154
PM7_Total_Energy_ev	-5907.94949
PM7_Electronic_Energy_ev	-50436.11421
PM7_Dipole_Debye	15.56238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.769
PM7_LUMO_Energy_ev	1.901
PM7_COSMO_Area_square_ang	434.04
PM7_COSMO_Volue_cubic_ang	544.04
PM7_Electron_Affinity_ev	-1.901
PM7_Ionization_Energy_ev	5.769
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-1.934
PM7_Electronigativity_ev	1.934
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	0.48766049543676665
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-2-hydroxy-2-methyl-3-oxo-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(C=O)(C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C[C@]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(O)C
InChI	1/C20H27N3O8S/c1-20(31,11-24)17(12-5-3-2-4-6-12)32-10-14(18(28)22-9-16(26)27)23-15(25)8-7-13(21)19(29)30/h2-6,11,13-14,17,31H,7-10,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-1/fC20H26N3O8S/h21-23H/q-1
InChI_3D	1S/C20H27N3O8S/c1-20(31,11-24)17(12-5-3-2-4-6-12)32-10-14(18(28)22-9-16(26)27)23-15(25)8-7-13(21)19(29)30/h2-6,11,13-14,17,31H,7-10,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p+1/t13-,14-,17-,20-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,5,15,13,14,16,7,6,19,18,8,10,17,9,11,20,21,22,23,24,25,27,29,26,28,30,31,32/E:(3,4)(5,6)(26,27)(29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s6;s9s16;s11s15;s7s12s17;s19;s9s14;s8s18;d7;d8;d9;d10;d11;s10;s11;s20;s16s17;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s31;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;4.5,2.1444,0;3,4.0104,0;3.866,6.5104,0;7.5,1.1444,0;0,5.0104,0;5.5,2.1444,0;3.866,5.5104,0;6.5,2.1444,0;2,3.0104,0;0,3.0104,0;3,3.0104,0;7.5,2.1444,0;0,4.0104,0;8.5,2.1444,0;3.866,4.5104,0;4,3.0104,0;-1.5,4.8764,0;4,1.2783,0;2.134,4.5104,0;3,7.0104,0;6.634,.6444,0;4.732,7.0104,0;8.366,.6444,0;1,4.0104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,3.5774,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;5.5,1.6444,0;5.5,2.6444,0;3.366,5.5104,0;4.366,5.5104,0;6.5,2.6444,0;6.5,1.6444,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;3,2.5104,0;7.5,2.6444,0;8.5,1.6444,0;9,2.1444,0;4.299,4.2604,0;4.25,3.4434,0;1.25,4.4434,0;8.5,2.6444,0;
Duplicates	ChEBI193896_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193896_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193896_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193896_s0_p7.sdf