CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6211_p0 (2727)

Formula C₇H₁₄N₂O₄S₂

MW 254.32

InChIKey JMQMNWIBUCGUDO-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.93

logP 0.6347

PSA 177.24

MR 59.9034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.65484

PM7_Total_Energy_ev -2956.35333

PM7_Electronic_Energy_ev -16261.89679

PM7_Dipole_Debye 2.80471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 268.79

PM7_COSMO_Volue_cubic_ang 288.63

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 2.6852761282660333

OPENEYE_Name (2~{R})-2-amino-3-[[(2~{R})-2-amino-2-carboxy-ethyl]sulfanylmethylsulfanyl]propanoic acid

SMILES C(=O)(C(CSCSCC(C(=O)O)N)N)O

Canonical_SMILES N[C@H](C(=O)O)CSCSC[C@@H](C(=O)O)N

InChI 1/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13,14,15/E:(1,2)(4,5)(6,7)(8,9)(10,11,12,13)(14,15)/gE:(1,2)/F:3,4,5,6,7,1,2,8,9,12,10,13,11,14,15/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/rA:29cCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;;;;s1s3;s2s4;s6;s7;d1;d2;s1;s2;s3s5;s4s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s13;/rC:;5.1962,-3,0;.366,-1.366,0;3.8301,-3.366,0;2.0981,-2.366,0;-.5,-.866,0;4.6962,-3.866,0;-1.366,-.366,0;5.5622,-4.366,0;1,0,0;6.1962,-3,0;-.5,.866,0;4.6962,-2.134,0;1.2321,-1.866,0;2.9641,-2.866,0;.616,-.933,0;.116,-1.799,0;3.5801,-3.799,0;4.0801,-2.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;4.4462,-4.299,0;-1.799,-.616,0;-1.366,.134,0;5.9952,-4.116,0;5.5622,-4.866,0;-.25,1.299,0;4.9462,-1.701,0;

Duplicates ChEBI6211_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p0.sdf

Formula	C₇H₁₄N₂O₄S₂
MW	254.32
InChIKey	JMQMNWIBUCGUDO-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.93
logP	0.6347
PSA	177.24
MR	59.9034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.65484
PM7_Total_Energy_ev	-2956.35333
PM7_Electronic_Energy_ev	-16261.89679
PM7_Dipole_Debye	2.80471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	268.79
PM7_COSMO_Volue_cubic_ang	288.63
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	2.6852761282660333
OPENEYE_Name	(2~{R})-2-amino-3-[[(2~{R})-2-amino-2-carboxy-ethyl]sulfanylmethylsulfanyl]propanoic acid
SMILES	C(=O)(C(CSCSCC(C(=O)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)O)CSCSC[C@@H](C(=O)O)N
InChI	1/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13,14,15/E:(1,2)(4,5)(6,7)(8,9)(10,11,12,13)(14,15)/gE:(1,2)/F:3,4,5,6,7,1,2,8,9,12,10,13,11,14,15/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/rA:29cCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;;;;s1s3;s2s4;s6;s7;d1;d2;s1;s2;s3s5;s4s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s13;/rC:;5.1962,-3,0;.366,-1.366,0;3.8301,-3.366,0;2.0981,-2.366,0;-.5,-.866,0;4.6962,-3.866,0;-1.366,-.366,0;5.5622,-4.366,0;1,0,0;6.1962,-3,0;-.5,.866,0;4.6962,-2.134,0;1.2321,-1.866,0;2.9641,-2.866,0;.616,-.933,0;.116,-1.799,0;3.5801,-3.799,0;4.0801,-2.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;4.4462,-4.299,0;-1.799,-.616,0;-1.366,.134,0;5.9952,-4.116,0;5.5622,-4.866,0;-.25,1.299,0;4.9462,-1.701,0;
Duplicates	ChEBI6211_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p0.sdf