CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180731_s0_p7 (96517)

Formula C₁₅H₂₃N₃O₉S

MW 421.42

InChIKey NOXJCKDHKUDSOP-PJLICKESNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.61

logP -2.1136

PSA 243.27

MR 98.2937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.93319

PM7_Total_Energy_ev -5551.18133

PM7_Electronic_Energy_ev -43883.9867

PM7_Dipole_Debye 11.21066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.892

PM7_LUMO_Energy_ev 4.463

PM7_COSMO_Area_square_ang 384.91

PM7_COSMO_Volue_cubic_ang 481.13

PM7_Electron_Affinity_ev -4.463

PM7_Ionization_Energy_ev 3.892

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev 0.2855

PM7_Electronigativity_ev -0.2855

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 0.00975586475164572

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

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

Canonical_SMILES OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CSC([C@H](C(=O)O)O)(C)C

InChI 1/C15H25N3O9S/c1-15(2,11(22)14(26)27)28-6-8(12(23)17-5-10(20)21)18-9(19)4-3-7(16)13(24)25/h7-8,11,22H,3-6,16H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27)/p-2/fC15H23N3O9S/h16-18H/q-2

InChI_3D 1S/C15H25N3O9S/c1-15(2,11(22)14(26)27)28-6-8(12(23)17-5-10(20)21)18-9(19)4-3-7(16)13(24)25/h7-8,11,22H,3-6,16H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27)/p+1/t7-,8-,11+/m1/s1

AuxInfo 1/1/N:6,7,10,8,9,11,13,12,1,3,14,2,4,5,15,16,17,18,19,21,24,27,20,22,25,23,26,28/E:(1,2)(20,21)(24,25)(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s8;;s2s11;s4s10;s5;s6s7s14;s13;s2s9;s1s12;d1;d2;d3;d4;d5;s3;s4;s5;s14;s11s15;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s17;s18;s27;s16;/rC:;.5,2.5981,0;2.5,4.3301,0;-.634,-3.0981,0;-4.3301,4.2321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,-.866,0;2,3.4641,0;-1,-1.7321,0;-.866,2.2321,0;0,1.7321,0;-1.5,-2.5981,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-2,-3.4641,0;1.5,2.5981,0;-.5,.866,0;1,0,0;0,3.4641,0;2,5.1962,0;.2321,-2.5981,0;-4.3301,5.2321,0;3.5,4.3301,0;-.634,-4.0981,0;-5.1962,3.7321,0;-2.9641,4.5981,0;-1.7321,2.7321,0;-2.5311,4.3481,0;-1.6651,3.8481,0;-1.8481,4.5311,0;-3.5311,2.616,0;-2.6651,2.116,0;-3.3481,1.933,0;-.933,-.616,0;-.067,-1.116,0;1.567,3.7141,0;2.433,3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-3.7141,3.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;1.75,2.1651,0;-1,.866,0;-3.2141,5.0311,0;-2.25,-3.8971,0;

Duplicates ChEBI180731_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p7.sdf

Formula	C₁₅H₂₃N₃O₉S
MW	421.42
InChIKey	NOXJCKDHKUDSOP-PJLICKESNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.61
logP	-2.1136
PSA	243.27
MR	98.2937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.93319
PM7_Total_Energy_ev	-5551.18133
PM7_Electronic_Energy_ev	-43883.9867
PM7_Dipole_Debye	11.21066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.892
PM7_LUMO_Energy_ev	4.463
PM7_COSMO_Area_square_ang	384.91
PM7_COSMO_Volue_cubic_ang	481.13
PM7_Electron_Affinity_ev	-4.463
PM7_Ionization_Energy_ev	3.892
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	0.2855
PM7_Electronigativity_ev	-0.2855
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	0.00975586475164572
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-1-[[(2~{S})-2-carboxylato-2-hydroxy-1,1-dimethyl-ethyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC(C)(C)C(C(=O)[O-])O
Canonical_SMILES	OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CSC([C@H](C(=O)O)O)(C)C
InChI	1/C15H25N3O9S/c1-15(2,11(22)14(26)27)28-6-8(12(23)17-5-10(20)21)18-9(19)4-3-7(16)13(24)25/h7-8,11,22H,3-6,16H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27)/p-2/fC15H23N3O9S/h16-18H/q-2
InChI_3D	1S/C15H25N3O9S/c1-15(2,11(22)14(26)27)28-6-8(12(23)17-5-10(20)21)18-9(19)4-3-7(16)13(24)25/h7-8,11,22H,3-6,16H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27)/p+1/t7-,8-,11+/m1/s1
AuxInfo	1/1/N:6,7,10,8,9,11,13,12,1,3,14,2,4,5,15,16,17,18,19,21,24,27,20,22,25,23,26,28/E:(1,2)(20,21)(24,25)(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s8;;s2s11;s4s10;s5;s6s7s14;s13;s2s9;s1s12;d1;d2;d3;d4;d5;s3;s4;s5;s14;s11s15;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s17;s18;s27;s16;/rC:;.5,2.5981,0;2.5,4.3301,0;-.634,-3.0981,0;-4.3301,4.2321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,-.866,0;2,3.4641,0;-1,-1.7321,0;-.866,2.2321,0;0,1.7321,0;-1.5,-2.5981,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-2,-3.4641,0;1.5,2.5981,0;-.5,.866,0;1,0,0;0,3.4641,0;2,5.1962,0;.2321,-2.5981,0;-4.3301,5.2321,0;3.5,4.3301,0;-.634,-4.0981,0;-5.1962,3.7321,0;-2.9641,4.5981,0;-1.7321,2.7321,0;-2.5311,4.3481,0;-1.6651,3.8481,0;-1.8481,4.5311,0;-3.5311,2.616,0;-2.6651,2.116,0;-3.3481,1.933,0;-.933,-.616,0;-.067,-1.116,0;1.567,3.7141,0;2.433,3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-3.7141,3.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;1.75,2.1651,0;-1,.866,0;-3.2141,5.0311,0;-2.25,-3.8971,0;
Duplicates	ChEBI180731_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p7.sdf