CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193894_s0_p7 (107222)

Formula C₂₀H₂₆N₃O₈S

MW 468.5

InChIKey UQTLEQZGZJYCNN-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 -383.85183

PM7_Total_Energy_ev -5909.02315

PM7_Electronic_Energy_ev -52431.21162

PM7_Dipole_Debye 3.40268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.584

PM7_LUMO_Energy_ev 1.079

PM7_COSMO_Area_square_ang 413.19

PM7_COSMO_Volue_cubic_ang 538.95

PM7_Electron_Affinity_ev -1.079

PM7_Ionization_Energy_ev 6.584

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -2.7525

PM7_Electronigativity_ev 2.7525

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 0.988680184001044

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

SMILES c1cc(cc(c1)O)C(C(C=O)C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C[C@@H]([C@@H](c1cccc(c1)O)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(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(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(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t11-,14+,15+,18-/m0/s1

AuxInfo 1/1/N:12,1,2,3,15,13,4,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,27,30,26,28,31,32/E:(27,28)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.0994,.3603,0;1.9611,-2.6022,0;-.2722,-3.465,0;-2.2747,-5.1941,0;5.0582,-3.2406,0;3.4634,-1.0063,0;2.8264,-3.1034,0;-1.7735,-4.3288,0;3.6917,-3.6047,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;.229,-2.5997,0;4.557,-4.1059,0;5.4223,-4.6072,0;-1.2722,-3.4635,0;1.0943,-3.1009,0;4.0994,.3588,0;1.9625,-1.6022,0;.2265,-4.3317,0;-1.776,-6.0608,0;4.5595,-2.3739,0;0,3.0104,0;-3.2747,-5.1926,0;6.0582,-3.2421,0;1.2315,-.8691,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.85,.7937,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;3.077,-2.6708,0;2.5758,-3.5361,0;-1.3408,-4.5794,0;-2.2061,-4.0782,0;3.9423,-3.172,0;3.4411,-4.0373,0;1.1629,-1.985,0;.2976,-1.4837,0;1.9834,.4289,0;2.3475,-.9377,0;-.2036,-2.349,0;4.3064,-4.5386,0;5.1717,-5.0398,0;5.6729,-4.1745,0;-1.5216,-3.0301,0;1.0936,-3.6009,0;-.433,3.2604,0;5.8549,-4.8578,0;

Duplicates ChEBI193894_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₈S
MW	468.5
InChIKey	UQTLEQZGZJYCNN-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	-383.85183
PM7_Total_Energy_ev	-5909.02315
PM7_Electronic_Energy_ev	-52431.21162
PM7_Dipole_Debye	3.40268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.584
PM7_LUMO_Energy_ev	1.079
PM7_COSMO_Area_square_ang	413.19
PM7_COSMO_Volue_cubic_ang	538.95
PM7_Electron_Affinity_ev	-1.079
PM7_Ionization_Energy_ev	6.584
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-2.7525
PM7_Electronigativity_ev	2.7525
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	0.988680184001044
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-1-(3-hydroxyphenyl)-2-methyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(cc(c1)O)C(C(C=O)C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C[C@@H]([C@@H](c1cccc(c1)O)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(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(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(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t11-,14+,15+,18-/m0/s1
AuxInfo	1/1/N:12,1,2,3,15,13,4,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,27,30,26,28,31,32/E:(27,28)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.0994,.3603,0;1.9611,-2.6022,0;-.2722,-3.465,0;-2.2747,-5.1941,0;5.0582,-3.2406,0;3.4634,-1.0063,0;2.8264,-3.1034,0;-1.7735,-4.3288,0;3.6917,-3.6047,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;.229,-2.5997,0;4.557,-4.1059,0;5.4223,-4.6072,0;-1.2722,-3.4635,0;1.0943,-3.1009,0;4.0994,.3588,0;1.9625,-1.6022,0;.2265,-4.3317,0;-1.776,-6.0608,0;4.5595,-2.3739,0;0,3.0104,0;-3.2747,-5.1926,0;6.0582,-3.2421,0;1.2315,-.8691,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.85,.7937,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;3.077,-2.6708,0;2.5758,-3.5361,0;-1.3408,-4.5794,0;-2.2061,-4.0782,0;3.9423,-3.172,0;3.4411,-4.0373,0;1.1629,-1.985,0;.2976,-1.4837,0;1.9834,.4289,0;2.3475,-.9377,0;-.2036,-2.349,0;4.3064,-4.5386,0;5.1717,-5.0398,0;5.6729,-4.1745,0;-1.5216,-3.0301,0;1.0936,-3.6009,0;-.433,3.2604,0;5.8549,-4.8578,0;
Duplicates	ChEBI193894_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p7.sdf