CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193430_s0_p7 (106772)

Formula C₁₅H₂₄N₃O₈S

MW 406.43

InChIKey FWZXBYNNGPDEMJ-PAXFSRNYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.66

logP -1.9993

PSA 223.04

MR 96.7219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.03676

PM7_Total_Energy_ev -5266.79792

PM7_Electronic_Energy_ev -39905.46213

PM7_Dipole_Debye 23.22589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.446

PM7_LUMO_Energy_ev 1.648

PM7_COSMO_Area_square_ang 404.88

PM7_COSMO_Volue_cubic_ang 468.32

PM7_Electron_Affinity_ev -1.648

PM7_Ionization_Energy_ev 5.446

PM7_Energy_Gap_ev 7.094

PM7_Global_Hardness_ev 3.547

PM7_Global_Softness_ev 0.28192839018889204

PM7_Chemical_Potential_ev -1.899

PM7_Electronigativity_ev 1.899

PM7_Back_Donation_Energy_ev -0.88675

PM7_Electrophilicity_ev 0.5083452213137863

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

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

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

InChI 1/C15H25N3O8S/c1-15(2,10(20)6-19)27-7-9(13(24)17-5-12(22)23)18-11(21)4-3-8(16)14(25)26/h6,8-10,20H,3-5,7,16H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/p-1/fC15H24N3O8S/h16-18H/q-1

InChI_3D 1S/C15H25N3O8S/c1-15(2,10(20)6-19)27-7-9(13(24)17-5-12(22)23)18-11(21)4-3-8(16)14(25)26/h6,8-10,20H,3-5,7,16H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/p+1/t8-,9-,10+/m1/s1

AuxInfo 1/1/N:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,26,20,22,24,21,23,25,27/E:(1,2)(22,23)(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s8;;s1;s3s11;s5s10;s6s7s12;s14;s3s9;s2s13;d1;d2;d3;d4;d5;s4;s5;s12;s11s15;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s17;s18;s26;s16;/rC:;-3.5981,-1.9641,0;-4.4641,.2679,0;-6.1962,2.2679,0;-4.232,-5.0622,0;-.134,-2.2321,0;-1.5,-2.5981,0;-4.0981,-2.8301,0;-5.3301,1.7679,0;-4.5981,-3.6962,0;-2.7321,-.7321,0;-.5,-.866,0;-3.5981,-.2321,0;-5.0981,-4.5622,0;-1,-1.7321,0;-5.5981,-5.4282,0;-4.4641,1.2679,0;-4.0981,-1.0981,0;1,0,0;-2.5981,-1.9641,0;-5.3301,-.2321,0;-7.0622,1.7679,0;-3.366,-4.5622,0;-6.1962,3.2679,0;-4.232,-6.0622,0;-1.366,-.366,0;-1.866,-1.2321,0;-.25,.433,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-4.5311,-2.5801,0;-3.6651,-3.0801,0;-5.5801,1.3349,0;-5.0801,2.201,0;-5.0311,-3.4462,0;-4.1651,-3.9462,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.067,-1.116,0;-3.3481,.201,0;-5.5311,-4.3122,0;-5.1651,-5.6782,0;-6.0311,-5.1782,0;-4.0311,1.5179,0;-4.5981,-1.0981,0;-1.366,.134,0;-5.8481,-5.8612,0;

Duplicates ChEBI193430_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p7.sdf

Formula	C₁₅H₂₄N₃O₈S
MW	406.43
InChIKey	FWZXBYNNGPDEMJ-PAXFSRNYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.66
logP	-1.9993
PSA	223.04
MR	96.7219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.03676
PM7_Total_Energy_ev	-5266.79792
PM7_Electronic_Energy_ev	-39905.46213
PM7_Dipole_Debye	23.22589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.446
PM7_LUMO_Energy_ev	1.648
PM7_COSMO_Area_square_ang	404.88
PM7_COSMO_Volue_cubic_ang	468.32
PM7_Electron_Affinity_ev	-1.648
PM7_Ionization_Energy_ev	5.446
PM7_Energy_Gap_ev	7.094
PM7_Global_Hardness_ev	3.547
PM7_Global_Softness_ev	0.28192839018889204
PM7_Chemical_Potential_ev	-1.899
PM7_Electronigativity_ev	1.899
PM7_Back_Donation_Energy_ev	-0.88675
PM7_Electrophilicity_ev	0.5083452213137863
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(2~{S})-2-hydroxy-1,1-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)C(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(C)C)O
InChI	1/C15H25N3O8S/c1-15(2,10(20)6-19)27-7-9(13(24)17-5-12(22)23)18-11(21)4-3-8(16)14(25)26/h6,8-10,20H,3-5,7,16H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/p-1/fC15H24N3O8S/h16-18H/q-1
InChI_3D	1S/C15H25N3O8S/c1-15(2,10(20)6-19)27-7-9(13(24)17-5-12(22)23)18-11(21)4-3-8(16)14(25)26/h6,8-10,20H,3-5,7,16H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/p+1/t8-,9-,10+/m1/s1
AuxInfo	1/1/N:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,26,20,22,24,21,23,25,27/E:(1,2)(22,23)(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s8;;s1;s3s11;s5s10;s6s7s12;s14;s3s9;s2s13;d1;d2;d3;d4;d5;s4;s5;s12;s11s15;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s17;s18;s26;s16;/rC:;-3.5981,-1.9641,0;-4.4641,.2679,0;-6.1962,2.2679,0;-4.232,-5.0622,0;-.134,-2.2321,0;-1.5,-2.5981,0;-4.0981,-2.8301,0;-5.3301,1.7679,0;-4.5981,-3.6962,0;-2.7321,-.7321,0;-.5,-.866,0;-3.5981,-.2321,0;-5.0981,-4.5622,0;-1,-1.7321,0;-5.5981,-5.4282,0;-4.4641,1.2679,0;-4.0981,-1.0981,0;1,0,0;-2.5981,-1.9641,0;-5.3301,-.2321,0;-7.0622,1.7679,0;-3.366,-4.5622,0;-6.1962,3.2679,0;-4.232,-6.0622,0;-1.366,-.366,0;-1.866,-1.2321,0;-.25,.433,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-4.5311,-2.5801,0;-3.6651,-3.0801,0;-5.5801,1.3349,0;-5.0801,2.201,0;-5.0311,-3.4462,0;-4.1651,-3.9462,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.067,-1.116,0;-3.3481,.201,0;-5.5311,-4.3122,0;-5.1651,-5.6782,0;-6.0311,-5.1782,0;-4.0311,1.5179,0;-4.5981,-1.0981,0;-1.366,.134,0;-5.8481,-5.8612,0;
Duplicates	ChEBI193430_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p7.sdf