CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17485_s0_p0 (6412)

Formula C₈H₁₆N₂O₄S₂

MW 268.35

InChIKey ZTVZLYBCZNMWCF-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 6

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 -6.05

logP 1.3724

PSA 177.24

MR 64.7104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.91247

PM7_Total_Energy_ev -3106.86053

PM7_Electronic_Energy_ev -18344.88739

PM7_Dipole_Debye 2.06912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 279.62

PM7_COSMO_Volue_cubic_ang 311.07

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.232048403193613

OPENEYE_Name (2~{R})-2-amino-4-[[(3~{S})-3-amino-3-carboxy-propyl]disulfanyl]butanoic acid

SMILES C(=O)(C(CCSSCCC(C(=O)O)N)N)O

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

InChI 1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6+

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,13,12,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/gE:(1,2)/F:3,4,5,6,7,8,1,2,9,10,13,11,14,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16)/rA:32cCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8;d1;d2;s1;s2;s5;s6s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;/rC:;5.0622,-4.2321,0;.366,-1.366,0;4.6962,-2.866,0;1.2321,-1.866,0;3.8301,-2.366,0;-.5,-.866,0;5.5622,-3.366,0;-1.366,-.366,0;6.4282,-3.866,0;1,0,0;4.0622,-4.2321,0;-.5,.866,0;5.5622,-5.0981,0;2.0981,-2.366,0;2.9641,-1.866,0;.116,-1.799,0;.616,-.933,0;4.9462,-2.433,0;4.4462,-3.299,0;1.4821,-1.433,0;.9821,-2.299,0;3.5801,-2.799,0;4.0801,-1.933,0;-.75,-1.299,0;5.8122,-2.933,0;-1.799,-.616,0;-1.366,.134,0;6.8612,-3.616,0;6.4282,-4.366,0;-.25,1.299,0;5.3122,-5.5311,0;

Duplicates ChEBI17485_s0_p0;ChEBI89698_s0_p0;ChEBI141698_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p0.sdf

Formula	C₈H₁₆N₂O₄S₂
MW	268.35
InChIKey	ZTVZLYBCZNMWCF-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	6
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	-6.05
logP	1.3724
PSA	177.24
MR	64.7104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.91247
PM7_Total_Energy_ev	-3106.86053
PM7_Electronic_Energy_ev	-18344.88739
PM7_Dipole_Debye	2.06912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	279.62
PM7_COSMO_Volue_cubic_ang	311.07
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.232048403193613
OPENEYE_Name	(2~{R})-2-amino-4-[[(3~{S})-3-amino-3-carboxy-propyl]disulfanyl]butanoic acid
SMILES	C(=O)(C(CCSSCCC(C(=O)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCSSCC[C@H](C(=O)O)N
InChI	1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6+
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,13,12,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/gE:(1,2)/F:3,4,5,6,7,8,1,2,9,10,13,11,14,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16)/rA:32cCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8;d1;d2;s1;s2;s5;s6s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;/rC:;5.0622,-4.2321,0;.366,-1.366,0;4.6962,-2.866,0;1.2321,-1.866,0;3.8301,-2.366,0;-.5,-.866,0;5.5622,-3.366,0;-1.366,-.366,0;6.4282,-3.866,0;1,0,0;4.0622,-4.2321,0;-.5,.866,0;5.5622,-5.0981,0;2.0981,-2.366,0;2.9641,-1.866,0;.116,-1.799,0;.616,-.933,0;4.9462,-2.433,0;4.4462,-3.299,0;1.4821,-1.433,0;.9821,-2.299,0;3.5801,-2.799,0;4.0801,-1.933,0;-.75,-1.299,0;5.8122,-2.933,0;-1.799,-.616,0;-1.366,.134,0;6.8612,-3.616,0;6.4282,-4.366,0;-.25,1.299,0;5.3122,-5.5311,0;
Duplicates	ChEBI17485_s0_p0;ChEBI89698_s0_p0;ChEBI141698_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p0.sdf