CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183196_s0_p7 (98055)

Formula C₂₂H₃₄N₄O₈S

MW 514.59

InChIKey ZSHJENHLFBWELN-YKMMICOTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.13

logP -1.2284

PSA 238.23

MR 130.193

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.27657

PM7_Total_Energy_ev -6444.45456

PM7_Electronic_Energy_ev -62765.36271

PM7_Dipole_Debye 41.32522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.303

PM7_LUMO_Energy_ev -2.007

PM7_COSMO_Area_square_ang 459.69

PM7_COSMO_Volue_cubic_ang 637.31

PM7_Electron_Affinity_ev 2.007

PM7_Ionization_Energy_ev 7.303

PM7_Energy_Gap_ev 5.296

PM7_Global_Hardness_ev 2.648

PM7_Global_Softness_ev 0.3776435045317221

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.662

PM7_Electrophilicity_ev 4.091583270392749

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S},3~{S})-2-[[(2~{R})-2-azaniumyl-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCSC)[NH3+])O

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)[C@@H](O)C)[C@@H](O)C)[NH3+]

InChI 1/C22H34N4O8S/c1-11(27)17(20(31)24-16(22(33)34)10-13-4-6-14(29)7-5-13)26-21(32)18(12(2)28)25-19(30)15(23)8-9-35-3/h4-7,11-12,15-18,27-29H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)/f/h23-26H

InChI_3D 1S/C22H34N4O8S/c1-11(27)17(20(31)24-16(22(33)34)10-13-4-6-14(29)7-5-13)26-21(32)18(12(2)28)25-19(30)15(23)8-9-35-3/h4-7,11-12,15-18,27-29H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)/p+1/t11-,12-,15+,16-,17-,18-/m0/s1

AuxInfo 1/1/N:12,11,13,1,2,3,4,15,16,14,22,21,5,6,17,20,19,18,7,9,8,10,23,26,24,25,34,33,31,27,29,28,30,32,35/E:(4,5)(6,7)(33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;s15;s7s15;s8;s9;s10s14;s11s18;s12s19;s17;s7s18;s8s19;s9s20;d7;d8;d9;d10;s6;s10;s21;s22;s13s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s31;s33;s34;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.5981,-2.5,0;2.7321,-3.7321,0;1.5,-2.866,0;-1,-2,0;5.3301,-5.2321,0;0,-5.4641,0;7.5622,-3.634,0;0,-1,0;4.9641,-2.134,0;5.8301,-2.634,0;4.0981,-1.634,0;3.5981,-4.2321,0;1,-3.7321,0;0,-2,0;4.4641,-4.7321,0;.5,-4.5981,0;3.2321,-1.134,0;4.0981,-3.366,0;1.866,-4.2321,0;1,-2,0;2.5981,-2.5,0;2.7321,-2.7321,0;2.5,-2.866,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;3.9641,-5.5981,0;-.366,-4.0981,0;6.6962,-3.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0801,-5.6651,0;5.5801,-4.799,0;5.7631,-5.4821,0;-.433,-5.2141,0;.433,-5.7141,0;-.25,-5.8971,0;7.3122,-4.067,0;7.8122,-3.201,0;7.9952,-3.884,0;.5,-1,0;-.5,-1,0;5.2141,-1.701,0;4.7141,-2.567,0;5.5801,-3.067,0;6.0801,-2.201,0;4.3481,-1.201,0;3.3481,-4.6651,0;.567,-3.4821,0;0,-2.5,0;4.7141,-4.299,0;.933,-4.8481,0;2.9821,-1.567,0;3.4821,-.701,0;4.5981,-3.366,0;1.866,-4.7321,0;1.25,-1.567,0;-.433,3.2604,0;4.2141,-6.0311,0;-.799,-4.3481,0;2.799,-.884,0;

Duplicates ChEBI183196_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p7.sdf

Formula	C₂₂H₃₄N₄O₈S
MW	514.59
InChIKey	ZSHJENHLFBWELN-YKMMICOTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.13
logP	-1.2284
PSA	238.23
MR	130.193
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.27657
PM7_Total_Energy_ev	-6444.45456
PM7_Electronic_Energy_ev	-62765.36271
PM7_Dipole_Debye	41.32522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.303
PM7_LUMO_Energy_ev	-2.007
PM7_COSMO_Area_square_ang	459.69
PM7_COSMO_Volue_cubic_ang	637.31
PM7_Electron_Affinity_ev	2.007
PM7_Ionization_Energy_ev	7.303
PM7_Energy_Gap_ev	5.296
PM7_Global_Hardness_ev	2.648
PM7_Global_Softness_ev	0.3776435045317221
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.662
PM7_Electrophilicity_ev	4.091583270392749
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S},3~{S})-2-[[(2~{R})-2-azaniumyl-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCSC)[NH3+])O
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)[C@@H](O)C)[C@@H](O)C)[NH3+]
InChI	1/C22H34N4O8S/c1-11(27)17(20(31)24-16(22(33)34)10-13-4-6-14(29)7-5-13)26-21(32)18(12(2)28)25-19(30)15(23)8-9-35-3/h4-7,11-12,15-18,27-29H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)/f/h23-26H
InChI_3D	1S/C22H34N4O8S/c1-11(27)17(20(31)24-16(22(33)34)10-13-4-6-14(29)7-5-13)26-21(32)18(12(2)28)25-19(30)15(23)8-9-35-3/h4-7,11-12,15-18,27-29H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)/p+1/t11-,12-,15+,16-,17-,18-/m0/s1
AuxInfo	1/1/N:12,11,13,1,2,3,4,15,16,14,22,21,5,6,17,20,19,18,7,9,8,10,23,26,24,25,34,33,31,27,29,28,30,32,35/E:(4,5)(6,7)(33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;s15;s7s15;s8;s9;s10s14;s11s18;s12s19;s17;s7s18;s8s19;s9s20;d7;d8;d9;d10;s6;s10;s21;s22;s13s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s31;s33;s34;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.5981,-2.5,0;2.7321,-3.7321,0;1.5,-2.866,0;-1,-2,0;5.3301,-5.2321,0;0,-5.4641,0;7.5622,-3.634,0;0,-1,0;4.9641,-2.134,0;5.8301,-2.634,0;4.0981,-1.634,0;3.5981,-4.2321,0;1,-3.7321,0;0,-2,0;4.4641,-4.7321,0;.5,-4.5981,0;3.2321,-1.134,0;4.0981,-3.366,0;1.866,-4.2321,0;1,-2,0;2.5981,-2.5,0;2.7321,-2.7321,0;2.5,-2.866,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;3.9641,-5.5981,0;-.366,-4.0981,0;6.6962,-3.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0801,-5.6651,0;5.5801,-4.799,0;5.7631,-5.4821,0;-.433,-5.2141,0;.433,-5.7141,0;-.25,-5.8971,0;7.3122,-4.067,0;7.8122,-3.201,0;7.9952,-3.884,0;.5,-1,0;-.5,-1,0;5.2141,-1.701,0;4.7141,-2.567,0;5.5801,-3.067,0;6.0801,-2.201,0;4.3481,-1.201,0;3.3481,-4.6651,0;.567,-3.4821,0;0,-2.5,0;4.7141,-4.299,0;.933,-4.8481,0;2.9821,-1.567,0;3.4821,-.701,0;4.5981,-3.366,0;1.866,-4.7321,0;1.25,-1.567,0;-.433,3.2604,0;4.2141,-6.0311,0;-.799,-4.3481,0;2.799,-.884,0;
Duplicates	ChEBI183196_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p7.sdf