CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178337_s0_p7 (94468)

Formula C₆H₁₁NO₂S₂

MW 193.28

InChIKey WYQZZUUUOXNSCS-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 0.2489

PSA 115.54

MR 51.4009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.51327

PM7_Total_Energy_ev -2014.62382

PM7_Electronic_Energy_ev -10061.45909

PM7_Dipole_Debye 12.19695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 213.14

PM7_COSMO_Volue_cubic_ang 225.62

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.5275

PM7_Electronigativity_ev 5.5275

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.9115678210216362

OPENEYE_Name (2~{S})-3-(allyldisulfanyl)-2-azaniumyl-propanoate

SMILES C=CCSSCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H]([NH3+])CSSCC=C

InChI 1/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,9,10,11/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-SSHHHHHHHHHHH/rB:d1;;s2;;s3s5;s6;d3;s3;s4;s5s10;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;1,0,0;4.866,2.9641,0;1.5,.866,0;3.5,2.5981,0;4,3.4641,0;4.5,4.3301,0;4.866,1.9641,0;5.7321,3.4641,0;2,1.7321,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;3.933,2.3481,0;3.067,2.8481,0;3.567,3.7141,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;

Duplicates ChEBI178337_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p7.sdf

Formula	C₆H₁₁NO₂S₂
MW	193.28
InChIKey	WYQZZUUUOXNSCS-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	0.2489
PSA	115.54
MR	51.4009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.51327
PM7_Total_Energy_ev	-2014.62382
PM7_Electronic_Energy_ev	-10061.45909
PM7_Dipole_Debye	12.19695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	213.14
PM7_COSMO_Volue_cubic_ang	225.62
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.5275
PM7_Electronigativity_ev	5.5275
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.9115678210216362
OPENEYE_Name	(2~{S})-3-(allyldisulfanyl)-2-azaniumyl-propanoate
SMILES	C=CCSSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H]([NH3+])CSSCC=C
InChI	1/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,9,10,11/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-SSHHHHHHHHHHH/rB:d1;;s2;;s3s5;s6;d3;s3;s4;s5s10;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;1,0,0;4.866,2.9641,0;1.5,.866,0;3.5,2.5981,0;4,3.4641,0;4.5,4.3301,0;4.866,1.9641,0;5.7321,3.4641,0;2,1.7321,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;3.933,2.3481,0;3.067,2.8481,0;3.567,3.7141,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;
Duplicates	ChEBI178337_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p7.sdf