CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195386_p7 (108492)

Formula C₁₀H₁₅N₃O₉S₂

MW 385.36

InChIKey WVRBCFLALSFRAF-LZMCSPFLNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -6.49

logP -1.4541

PSA 248.49

MR 81.8229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.43082

PM7_Total_Energy_ev -5005.23745

PM7_Electronic_Energy_ev -35166.97906

PM7_Dipole_Debye 10.93079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.86

PM7_LUMO_Energy_ev 4.234

PM7_COSMO_Area_square_ang 339.69

PM7_COSMO_Volue_cubic_ang 389.48

PM7_Electron_Affinity_ev -4.234

PM7_Ionization_Energy_ev 3.86

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev 0.187

PM7_Electronigativity_ev -0.187

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 0.004320360761057573

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

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

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

InChI 1/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/p-2/fC10H15N3O9S2/h11-13H/q-2

InChI_3D 1S/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,20,15,17,21,18,19,22,23,24/E:(15,16)(18,19)(20,21,22)/F:m/E:m/CRV:24.6/rA:39cCCCCCCCCCCN+NNOOOOOOO-O-O-SSHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;;;s3;s4;;s8;d18d19s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s11;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.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,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;2.0981,-.634,0;3.0981,1.0981,0;-2.5981,5.2321,0;-.634,-4.0981,0;3.4641,-.2679,0;1.7321,.7321,0;2.5981,.2321,0;-.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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates ChEBI195386_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p7.sdf

Formula	C₁₀H₁₅N₃O₉S₂
MW	385.36
InChIKey	WVRBCFLALSFRAF-LZMCSPFLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-6.49
logP	-1.4541
PSA	248.49
MR	81.8229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.43082
PM7_Total_Energy_ev	-5005.23745
PM7_Electronic_Energy_ev	-35166.97906
PM7_Dipole_Debye	10.93079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.86
PM7_LUMO_Energy_ev	4.234
PM7_COSMO_Area_square_ang	339.69
PM7_COSMO_Volue_cubic_ang	389.48
PM7_Electron_Affinity_ev	-4.234
PM7_Ionization_Energy_ev	3.86
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	0.187
PM7_Electronigativity_ev	-0.187
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	0.004320360761057573
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-(sulfonatosulfanylmethyl)ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSS(=O)(=O)[O-]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSS(=O)(=O)O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/p-2/fC10H15N3O9S2/h11-13H/q-2
InChI_3D	1S/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,20,15,17,21,18,19,22,23,24/E:(15,16)(18,19)(20,21,22)/F:m/E:m/CRV:24.6/rA:39cCCCCCCCCCCN+NNOOOOOOO-O-O-SSHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;;;s3;s4;;s8;d18d19s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s11;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.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,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;2.0981,-.634,0;3.0981,1.0981,0;-2.5981,5.2321,0;-.634,-4.0981,0;3.4641,-.2679,0;1.7321,.7321,0;2.5981,.2321,0;-.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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	ChEBI195386_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p7.sdf