CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190848_s0_p7 (104733)

Formula C₂₀H₂₈N₃O₈S

MW 470.52

InChIKey ZXSAZPHZWHOEFQ-ODRIJRIONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.52

logP -0.8531

PSA 226.2

MR 117.364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.72327

PM7_Total_Energy_ev -5935.33258

PM7_Electronic_Energy_ev -52575.36301

PM7_Dipole_Debye 17.66994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.827

PM7_LUMO_Energy_ev 0.988

PM7_COSMO_Area_square_ang 430.24

PM7_COSMO_Volue_cubic_ang 542.52

PM7_Electron_Affinity_ev -0.988

PM7_Ionization_Energy_ev 5.827

PM7_Energy_Gap_ev 6.815

PM7_Global_Hardness_ev 3.4075

PM7_Global_Softness_ev 0.293470286133529

PM7_Chemical_Potential_ev -2.4195

PM7_Electronigativity_ev 2.4195

PM7_Back_Donation_Energy_ev -0.851875

PM7_Electrophilicity_ev 0.8589846294937638

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

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

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

InChI 1/C20H29N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,13-14,17,24,28H,7-11,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/fC20H28N3O8S/h21-23H/q-1

InChI_3D 1S/C20H29N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,13-14,17,24,28H,7-11,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p+1/t13-,14-,17+,20-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,5,14,12,13,16,15,6,19,18,7,9,17,8,10,20,21,22,23,30,24,26,28,31,25,27,29,32/E:(3,4)(5,6)(26,27)(30,31)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s12;;;s6;s8s16;s10s14;s11s15s17;s19;s8s13;s7s18;d7;d8;d9;d10;s9;s10;s15;s17;s16s20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s30;s31;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5,5.6264,0;3,3.7604,0;3.866,1.2604,0;7.5,6.6264,0;-1,4.7604,0;5.5,5.6264,0;3.866,2.2604,0;6.5,5.6264,0;0,5.7604,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;7.5,5.6264,0;0,4.7604,0;8.5,5.6264,0;3.866,3.2604,0;4,4.7604,0;4,6.4925,0;2.134,3.2604,0;3,.7604,0;6.634,7.1264,0;4.7321,.7604,0;8.366,7.1264,0;0,6.7604,0;-1,3.7604,0;1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.2604,0;-1,5.2604,0;-1.5,4.7604,0;5.5,6.1264,0;5.5,5.1264,0;3.366,2.2604,0;4.366,2.2604,0;6.5,6.1264,0;6.5,5.1264,0;-.5,5.7604,0;.5,5.7604,0;2,4.2604,0;2,5.2604,0;.5,3.7604,0;3,5.2604,0;7.5,5.1264,0;8.5,5.1264,0;8.5,6.1264,0;4.299,3.5104,0;4.25,4.3274,0;-.433,7.0104,0;-1.25,3.3274,0;9,5.6264,0;

Duplicates ChEBI190848_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p7.sdf

Formula	C₂₀H₂₈N₃O₈S
MW	470.52
InChIKey	ZXSAZPHZWHOEFQ-ODRIJRIONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.52
logP	-0.8531
PSA	226.2
MR	117.364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.72327
PM7_Total_Energy_ev	-5935.33258
PM7_Electronic_Energy_ev	-52575.36301
PM7_Dipole_Debye	17.66994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.827
PM7_LUMO_Energy_ev	0.988
PM7_COSMO_Area_square_ang	430.24
PM7_COSMO_Volue_cubic_ang	542.52
PM7_Electron_Affinity_ev	-0.988
PM7_Ionization_Energy_ev	5.827
PM7_Energy_Gap_ev	6.815
PM7_Global_Hardness_ev	3.4075
PM7_Global_Softness_ev	0.293470286133529
PM7_Chemical_Potential_ev	-2.4195
PM7_Electronigativity_ev	2.4195
PM7_Back_Donation_Energy_ev	-0.851875
PM7_Electrophilicity_ev	0.8589846294937638
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-1-methyl-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(C)(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC[C@]([C@H](c1ccccc1)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C
InChI	1/C20H29N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,13-14,17,24,28H,7-11,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/fC20H28N3O8S/h21-23H/q-1
InChI_3D	1S/C20H29N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,13-14,17,24,28H,7-11,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p+1/t13-,14-,17+,20-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,5,14,12,13,16,15,6,19,18,7,9,17,8,10,20,21,22,23,30,24,26,28,31,25,27,29,32/E:(3,4)(5,6)(26,27)(30,31)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s12;;;s6;s8s16;s10s14;s11s15s17;s19;s8s13;s7s18;d7;d8;d9;d10;s9;s10;s15;s17;s16s20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s30;s31;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5,5.6264,0;3,3.7604,0;3.866,1.2604,0;7.5,6.6264,0;-1,4.7604,0;5.5,5.6264,0;3.866,2.2604,0;6.5,5.6264,0;0,5.7604,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;7.5,5.6264,0;0,4.7604,0;8.5,5.6264,0;3.866,3.2604,0;4,4.7604,0;4,6.4925,0;2.134,3.2604,0;3,.7604,0;6.634,7.1264,0;4.7321,.7604,0;8.366,7.1264,0;0,6.7604,0;-1,3.7604,0;1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.2604,0;-1,5.2604,0;-1.5,4.7604,0;5.5,6.1264,0;5.5,5.1264,0;3.366,2.2604,0;4.366,2.2604,0;6.5,6.1264,0;6.5,5.1264,0;-.5,5.7604,0;.5,5.7604,0;2,4.2604,0;2,5.2604,0;.5,3.7604,0;3,5.2604,0;7.5,5.1264,0;8.5,5.1264,0;8.5,6.1264,0;4.299,3.5104,0;4.25,4.3274,0;-.433,7.0104,0;-1.25,3.3274,0;9,5.6264,0;
Duplicates	ChEBI190848_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p7.sdf