CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193900_s0_p7 (107234)

Formula C₂₀H₂₆N₃O₈S

MW 468.5

InChIKey QUXAYFPZXJUNFR-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 3

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.95

logP 0.0012

PSA 212.04

MR 116.887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.62873

PM7_Total_Energy_ev -5907.99735

PM7_Electronic_Energy_ev -51654.11206

PM7_Dipole_Debye 10.46498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.955

PM7_LUMO_Energy_ev 1.217

PM7_COSMO_Area_square_ang 422.01

PM7_COSMO_Volue_cubic_ang 545.4

PM7_Electron_Affinity_ev -1.217

PM7_Ionization_Energy_ev 5.955

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -2.369

PM7_Electronigativity_ev 2.369

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 0.7825098996095928

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-(4-methoxyphenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1C(CC=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])OC

Canonical_SMILES O=CC[C@H](c1ccc(cc1)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]

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

InChI_3D 1S/C20H27N3O8S/c1-31-13-4-2-12(3-5-13)16(8-9-24)32-11-15(19(28)22-10-18(26)27)23-17(25)7-6-14(21)20(29)30/h2-5,9,14-16H,6-8,10-11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p+1/t14-,15-,16-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,16,14,13,7,15,17,5,6,20,19,18,8,10,9,11,21,22,23,24,25,27,29,26,28,30,31,32/E:(2,3)(4,5)(26,27)(29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s8;s10;s14;;s5s13;s9s17;s11s16;s20;s9s15;s8s19;d7;d8;d9;d10;d11;s10;s11;s6s12;s17s18;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-3.866,.5,0;-3,-2,0;-3.866,-4.5,0;-2.866,3.5,0;-.866,3.5104,0;0,-2,0;-3.866,1.5,0;-3.866,-3.5,0;-3.866,2.5,0;-2,-1,0;0,-1,0;-3,-1,0;-3.866,3.5,0;-3.866,4.5,0;-3.866,-2.5,0;-3,0,0;.866,-3.5,0;-4.7321,0,0;-2.134,-2.5,0;-3,-5,0;-2.366,2.634,0;-4.7321,-5,0;-2.366,4.366,0;0,3.0104,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-2,0;-.5,-2,0;-4.366,1.5,0;-3.366,1.5,0;-3.366,-3.5,0;-4.366,-3.5,0;-4.366,2.5,0;-3.366,2.5,0;-2,-1.5,0;-2,-.5,0;.5,-1,0;-3.5,-1,0;-4.366,3.5,0;-4.366,4.5,0;-3.366,4.5,0;-4.299,-2.25,0;-2.567,.25,0;-3.866,5,0;

Duplicates ChEBI193900_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₈S
MW	468.5
InChIKey	QUXAYFPZXJUNFR-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	3
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.95
logP	0.0012
PSA	212.04
MR	116.887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.62873
PM7_Total_Energy_ev	-5907.99735
PM7_Electronic_Energy_ev	-51654.11206
PM7_Dipole_Debye	10.46498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.955
PM7_LUMO_Energy_ev	1.217
PM7_COSMO_Area_square_ang	422.01
PM7_COSMO_Volue_cubic_ang	545.4
PM7_Electron_Affinity_ev	-1.217
PM7_Ionization_Energy_ev	5.955
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-2.369
PM7_Electronigativity_ev	2.369
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	0.7825098996095928
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-(4-methoxyphenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1C(CC=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])OC
Canonical_SMILES	O=CC[C@H](c1ccc(cc1)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C20H27N3O8S/c1-31-13-4-2-12(3-5-13)16(8-9-24)32-11-15(19(28)22-10-18(26)27)23-17(25)7-6-14(21)20(29)30/h2-5,9,14-16H,6-8,10-11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-1/fC20H26N3O8S/h21-23H/q-1
InChI_3D	1S/C20H27N3O8S/c1-31-13-4-2-12(3-5-13)16(8-9-24)32-11-15(19(28)22-10-18(26)27)23-17(25)7-6-14(21)20(29)30/h2-5,9,14-16H,6-8,10-11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p+1/t14-,15-,16-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,16,14,13,7,15,17,5,6,20,19,18,8,10,9,11,21,22,23,24,25,27,29,26,28,30,31,32/E:(2,3)(4,5)(26,27)(29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s8;s10;s14;;s5s13;s9s17;s11s16;s20;s9s15;s8s19;d7;d8;d9;d10;d11;s10;s11;s6s12;s17s18;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-3.866,.5,0;-3,-2,0;-3.866,-4.5,0;-2.866,3.5,0;-.866,3.5104,0;0,-2,0;-3.866,1.5,0;-3.866,-3.5,0;-3.866,2.5,0;-2,-1,0;0,-1,0;-3,-1,0;-3.866,3.5,0;-3.866,4.5,0;-3.866,-2.5,0;-3,0,0;.866,-3.5,0;-4.7321,0,0;-2.134,-2.5,0;-3,-5,0;-2.366,2.634,0;-4.7321,-5,0;-2.366,4.366,0;0,3.0104,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-2,0;-.5,-2,0;-4.366,1.5,0;-3.366,1.5,0;-3.366,-3.5,0;-4.366,-3.5,0;-4.366,2.5,0;-3.366,2.5,0;-2,-1.5,0;-2,-.5,0;.5,-1,0;-3.5,-1,0;-4.366,3.5,0;-4.366,4.5,0;-3.366,4.5,0;-4.299,-2.25,0;-2.567,.25,0;-3.866,5,0;
Duplicates	ChEBI193900_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p7.sdf