CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185970_s0_p7 (100547)

Formula C₁₉H₂₃N₃O₉S

MW 469.47

InChIKey DFQJEOHFPWLUOY-KPQHJRMTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.36

logP -1.1509

PSA 243.27

MR 113.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.12135

PM7_Total_Energy_ev -6042.37397

PM7_Electronic_Energy_ev -50564.01069

PM7_Dipole_Debye 16.98399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.919

PM7_LUMO_Energy_ev 3.647

PM7_COSMO_Area_square_ang 432.76

PM7_COSMO_Volue_cubic_ang 524.68

PM7_Electron_Affinity_ev -3.647

PM7_Ionization_Energy_ev 3.919

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -0.136

PM7_Electronigativity_ev 0.136

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 0.0024446206714247953

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

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

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccccc1)O)C(=O)O)CC[C@H](C(=O)O)[NH3+]

InChI 1/C19H25N3O9S/c20-11(18(28)29)6-7-13(23)22-12(17(27)21-8-14(24)25)9-32-16(19(30)31)15(26)10-4-2-1-3-5-10/h1-5,11-12,15-16,26H,6-9,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)(H,30,31)/p-2/fC19H23N3O9S/h20-22H/q-2

InChI_3D 1S/C19H25N3O9S/c20-11(18(28)29)6-7-13(23)22-12(17(27)21-8-14(24)25)9-32-16(19(30)31)15(26)10-4-2-1-3-5-10/h1-5,11-12,15-16,26H,6-9,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)(H,30,31)/p+1/t11-,12-,15+,16+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,12,13,15,6,18,17,7,9,16,19,8,10,11,20,21,22,23,25,28,31,24,26,29,27,30,32/E:(2,3)(4,5)(24,25)(28,29)(30,31)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s12;;s6;s8s15;s10s14;s11s16;s18;s8s13;s7s17;d7;d8;d9;d10;d11;s9;s10;s11;s16;s15s19;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s31;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,7.8764,0;-1,7.0104,0;-3.5,7.8764,0;4.5,8.8764,0;1,4.0104,0;2.5,7.8764,0;-2.5,7.8764,0;3.5,7.8764,0;0,6.0104,0;0,3.0104,0;0,7.0104,0;4.5,7.8764,0;0,4.0104,0;5.5,7.8764,0;-1.5,7.8764,0;1,7.0104,0;1,8.7425,0;-1.5,6.1444,0;-4,7.0104,0;3.634,9.3764,0;1.5,3.1444,0;-4,8.7424,0;5.366,9.3764,0;1.5,4.8764,0;-1,3.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,8.3764,0;2.5,7.3764,0;-2.5,7.3764,0;-2.5,8.3764,0;3.5,7.3764,0;3.5,8.3764,0;.5,6.0104,0;-.5,6.0104,0;.5,3.0104,0;0,7.5104,0;4.5,7.3764,0;-.5,4.0104,0;5.5,7.3764,0;5.5,8.3764,0;-1.25,8.3094,0;1.25,6.5774,0;-1.25,3.4434,0;6,7.8764,0;

Duplicates ChEBI185970_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p7.sdf

Formula	C₁₉H₂₃N₃O₉S
MW	469.47
InChIKey	DFQJEOHFPWLUOY-KPQHJRMTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.36
logP	-1.1509
PSA	243.27
MR	113.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.12135
PM7_Total_Energy_ev	-6042.37397
PM7_Electronic_Energy_ev	-50564.01069
PM7_Dipole_Debye	16.98399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.919
PM7_LUMO_Energy_ev	3.647
PM7_COSMO_Area_square_ang	432.76
PM7_COSMO_Volue_cubic_ang	524.68
PM7_Electron_Affinity_ev	-3.647
PM7_Ionization_Energy_ev	3.919
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-0.136
PM7_Electronigativity_ev	0.136
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	0.0024446206714247953
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-1-[[(1~{S},2~{S})-1-carboxylato-2-hydroxy-2-phenyl-ethyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(C(=O)[O-])SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccccc1)O)C(=O)O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C19H25N3O9S/c20-11(18(28)29)6-7-13(23)22-12(17(27)21-8-14(24)25)9-32-16(19(30)31)15(26)10-4-2-1-3-5-10/h1-5,11-12,15-16,26H,6-9,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)(H,30,31)/p-2/fC19H23N3O9S/h20-22H/q-2
InChI_3D	1S/C19H25N3O9S/c20-11(18(28)29)6-7-13(23)22-12(17(27)21-8-14(24)25)9-32-16(19(30)31)15(26)10-4-2-1-3-5-10/h1-5,11-12,15-16,26H,6-9,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)(H,30,31)/p+1/t11-,12-,15+,16+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,12,13,15,6,18,17,7,9,16,19,8,10,11,20,21,22,23,25,28,31,24,26,29,27,30,32/E:(2,3)(4,5)(24,25)(28,29)(30,31)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s12;;s6;s8s15;s10s14;s11s16;s18;s8s13;s7s17;d7;d8;d9;d10;d11;s9;s10;s11;s16;s15s19;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s31;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,7.8764,0;-1,7.0104,0;-3.5,7.8764,0;4.5,8.8764,0;1,4.0104,0;2.5,7.8764,0;-2.5,7.8764,0;3.5,7.8764,0;0,6.0104,0;0,3.0104,0;0,7.0104,0;4.5,7.8764,0;0,4.0104,0;5.5,7.8764,0;-1.5,7.8764,0;1,7.0104,0;1,8.7425,0;-1.5,6.1444,0;-4,7.0104,0;3.634,9.3764,0;1.5,3.1444,0;-4,8.7424,0;5.366,9.3764,0;1.5,4.8764,0;-1,3.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,8.3764,0;2.5,7.3764,0;-2.5,7.3764,0;-2.5,8.3764,0;3.5,7.3764,0;3.5,8.3764,0;.5,6.0104,0;-.5,6.0104,0;.5,3.0104,0;0,7.5104,0;4.5,7.3764,0;-.5,4.0104,0;5.5,7.3764,0;5.5,8.3764,0;-1.25,8.3094,0;1.25,6.5774,0;-1.25,3.4434,0;6,7.8764,0;
Duplicates	ChEBI185970_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p7.sdf