CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189130_s0_p7 (103377)

Formula C₁₀H₁₈N₄O₅S₂

MW 338.4

InChIKey BGNRTMCCDBRFLL-WGAYFIHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.73

logP -1.3919

PSA 230.33

MR 80.3517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.14528

PM7_Total_Energy_ev -4046.99594

PM7_Electronic_Energy_ev -28152.1881

PM7_Dipole_Debye 16.6064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.977

PM7_COSMO_Area_square_ang 320.32

PM7_COSMO_Volue_cubic_ang 384.94

PM7_Electron_Affinity_ev 1.977

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -5.5645

PM7_Electronigativity_ev 5.5645

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 4.315492717770034

OPENEYE_Name (2~{R})-5-[[(1~{S})-2-[(2-amino-2-oxo-ethyl)amino]-1-(disulfanylmethyl)-2-oxo-ethyl]amino]-2-azaniumyl-5-oxo-pentanoate

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

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

InChI 1/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/f/h11,13-14H,12H2

InChI_3D 1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p+1/t5-,6-/m1/s1

AuxInfo 1/1/N:7,5,6,8,10,9,2,1,3,4,12,11,13,14,16,15,17,18,19,20,21/E:(18,19)/F:m/E:m/rA:39cCCCCCCCCCCNN+NNOOOOO-SSHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s3s8;s4s7;s2;s10;s3s6;s1s9;d1;d2;d3;d4;s4;;s8s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s20;s12;/rC:;-2.5981,4.2321,0;-.866,2.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2.5981,5.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-3.4641,3.7321,0;-1.7321,1.7321,0;.2321,-2.5981,0;-.634,-4.0981,0;2.5981,1.2321,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-2.1651,5.4821,0;-3.0311,5.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;3.0311,.9821,0;-2.25,-3.8971,0;

Duplicates ChEBI189130_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189130_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189130_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189130_s0_p7.sdf

Formula	C₁₀H₁₈N₄O₅S₂
MW	338.4
InChIKey	BGNRTMCCDBRFLL-WGAYFIHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.73
logP	-1.3919
PSA	230.33
MR	80.3517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.14528
PM7_Total_Energy_ev	-4046.99594
PM7_Electronic_Energy_ev	-28152.1881
PM7_Dipole_Debye	16.6064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.977
PM7_COSMO_Area_square_ang	320.32
PM7_COSMO_Volue_cubic_ang	384.94
PM7_Electron_Affinity_ev	1.977
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-5.5645
PM7_Electronigativity_ev	5.5645
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	4.315492717770034
OPENEYE_Name	(2~{R})-5-[[(1~{S})-2-[(2-amino-2-oxo-ethyl)amino]-1-(disulfanylmethyl)-2-oxo-ethyl]amino]-2-azaniumyl-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)N)CSS
Canonical_SMILES	SSC[C@H](C(=O)NCC(=O)N)NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/f/h11,13-14H,12H2
InChI_3D	1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p+1/t5-,6-/m1/s1
AuxInfo	1/1/N:7,5,6,8,10,9,2,1,3,4,12,11,13,14,16,15,17,18,19,20,21/E:(18,19)/F:m/E:m/rA:39cCCCCCCCCCCNN+NNOOOOO-SSHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s3s8;s4s7;s2;s10;s3s6;s1s9;d1;d2;d3;d4;s4;;s8s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s20;s12;/rC:;-2.5981,4.2321,0;-.866,2.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2.5981,5.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-3.4641,3.7321,0;-1.7321,1.7321,0;.2321,-2.5981,0;-.634,-4.0981,0;2.5981,1.2321,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-2.1651,5.4821,0;-3.0311,5.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;3.0311,.9821,0;-2.25,-3.8971,0;
Duplicates	ChEBI189130_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189130_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189130_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189130_s0_p7.sdf