CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190768_s0_p7 (104663)

Formula C₁₅H₂₄N₃O₈S

MW 406.43

InChIKey SFTPQGWFJNJBGH-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 -4.32

logP -1.9993

PSA 223.04

MR 96.7219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.06575

PM7_Total_Energy_ev -5267.82108

PM7_Electronic_Energy_ev -43144.72438

PM7_Dipole_Debye 4.47514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.895

PM7_LUMO_Energy_ev 1.647

PM7_COSMO_Area_square_ang 358.71

PM7_COSMO_Volue_cubic_ang 467.08

PM7_Electron_Affinity_ev -1.647

PM7_Ionization_Energy_ev 5.895

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -2.124

PM7_Electronigativity_ev 2.124

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 0.5981670644391408

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

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

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

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

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

AuxInfo 1/1/N:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,20,22,24,21,23,25,26,27/E:(1,2)(21,22)(24,25)/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;s15;s11s12;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:;-4.8301,.634,0;-2.5981,1.5,0;-2.0981,4.0981,0;-6.9282,3,0;-.134,-2.2321,0;-1.5,-2.5981,0;-5.6962,1.134,0;-2.5981,3.2321,0;-6.5622,1.634,0;-2.2321,.134,0;-.5,-.866,0;-3.0981,.634,0;-7.4282,2.134,0;-1,-1.7321,0;-8.2942,2.634,0;-3.0981,2.366,0;-3.9641,1.134,0;1,0,0;-4.8301,-.366,0;-1.5981,1.5,0;-1.0981,4.0981,0;-5.9282,3,0;-2.5981,4.9641,0;-7.4282,3.866,0;-1.866,-1.2321,0;-1.366,-.366,0;-.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;-5.9462,.701,0;-5.4462,1.567,0;-2.1651,2.9821,0;-3.0311,3.4821,0;-6.8122,1.201,0;-6.3122,2.067,0;-1.9821,.567,0;-2.4821,-.299,0;-.067,-1.116,0;-3.3481,.201,0;-7.6782,1.701,0;-8.5442,2.201,0;-8.0442,3.067,0;-3.5981,2.366,0;-3.9641,1.634,0;-2.299,-1.4821,0;-8.7272,2.884,0;

Duplicates ChEBI190768_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p7.sdf

Formula	C₁₅H₂₄N₃O₈S
MW	406.43
InChIKey	SFTPQGWFJNJBGH-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	-4.32
logP	-1.9993
PSA	223.04
MR	96.7219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.06575
PM7_Total_Energy_ev	-5267.82108
PM7_Electronic_Energy_ev	-43144.72438
PM7_Dipole_Debye	4.47514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.895
PM7_LUMO_Energy_ev	1.647
PM7_COSMO_Area_square_ang	358.71
PM7_COSMO_Volue_cubic_ang	467.08
PM7_Electron_Affinity_ev	-1.647
PM7_Ionization_Energy_ev	5.895
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-2.124
PM7_Electronigativity_ev	2.124
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	0.5981670644391408
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S})-1-formyl-2-hydroxy-2-methyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)C(C(C)(C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C[C@H](C(O)(C)C)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C15H25N3O8S/c1-15(2,26)10(6-19)27-7-9(13(23)17-5-12(21)22)18-11(20)4-3-8(16)14(24)25/h6,8-10,26H,3-5,7,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/fC15H24N3O8S/h16-18H/q-1
InChI_3D	1S/C15H25N3O8S/c1-15(2,26)10(6-19)27-7-9(13(23)17-5-12(21)22)18-11(20)4-3-8(16)14(24)25/h6,8-10,26H,3-5,7,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p+1/t8-,9-,10-/m1/s1
AuxInfo	1/1/N:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,20,22,24,21,23,25,26,27/E:(1,2)(21,22)(24,25)/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;s15;s11s12;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:;-4.8301,.634,0;-2.5981,1.5,0;-2.0981,4.0981,0;-6.9282,3,0;-.134,-2.2321,0;-1.5,-2.5981,0;-5.6962,1.134,0;-2.5981,3.2321,0;-6.5622,1.634,0;-2.2321,.134,0;-.5,-.866,0;-3.0981,.634,0;-7.4282,2.134,0;-1,-1.7321,0;-8.2942,2.634,0;-3.0981,2.366,0;-3.9641,1.134,0;1,0,0;-4.8301,-.366,0;-1.5981,1.5,0;-1.0981,4.0981,0;-5.9282,3,0;-2.5981,4.9641,0;-7.4282,3.866,0;-1.866,-1.2321,0;-1.366,-.366,0;-.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;-5.9462,.701,0;-5.4462,1.567,0;-2.1651,2.9821,0;-3.0311,3.4821,0;-6.8122,1.201,0;-6.3122,2.067,0;-1.9821,.567,0;-2.4821,-.299,0;-.067,-1.116,0;-3.3481,.201,0;-7.6782,1.701,0;-8.5442,2.201,0;-8.0442,3.067,0;-3.5981,2.366,0;-3.9641,1.634,0;-2.299,-1.4821,0;-8.7272,2.884,0;
Duplicates	ChEBI190768_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p7.sdf