CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6211_p7 (2728)

Formula C₇H₁₄N₂O₄S₂

MW 254.32

InChIKey JMQMNWIBUCGUDO-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.51

logP -2.1995

PSA 180.48

MR 62.4188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.26761

PM7_Total_Energy_ev -2955.36153

PM7_Electronic_Energy_ev -17957.57633

PM7_Dipole_Debye 20.80935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 236.92

PM7_COSMO_Volue_cubic_ang 275

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 3.55321675900277

OPENEYE_Name (2~{R})-2-azaniumyl-3-[[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanylmethylsulfanyl]propanoate

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

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

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/h8-9H

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)/p+2/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:m/E:m/rA:29cCCCCCCCN+N+OOO-O-SSHHHHHHHHHHHHHH/rB:;;;;s1s3;s2s4;s6;s7;d1;d2;s1;s2;s3s5;s4s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-6.1962,1.2679,0;-1.366,-.366,0;-4.8301,1.634,0;-3.0981,.634,0;-.5,-.866,0;-5.6962,2.134,0;.366,-1.366,0;-6.5622,2.634,0;1,0,0;-5.6962,.4019,0;-.5,.866,0;-7.1962,1.2679,0;-2.2321,.134,0;-3.9641,1.134,0;-1.116,.067,0;-1.616,-.799,0;-5.0801,1.201,0;-4.5801,2.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;-5.4462,2.567,0;.116,-1.799,0;.616,-.933,0;-6.3122,3.067,0;-6.8122,2.201,0;.799,-1.616,0;-6.9952,2.884,0;

Duplicates ChEBI6211_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p7.sdf

Formula	C₇H₁₄N₂O₄S₂
MW	254.32
InChIKey	JMQMNWIBUCGUDO-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.51
logP	-2.1995
PSA	180.48
MR	62.4188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.26761
PM7_Total_Energy_ev	-2955.36153
PM7_Electronic_Energy_ev	-17957.57633
PM7_Dipole_Debye	20.80935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	236.92
PM7_COSMO_Volue_cubic_ang	275
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	3.55321675900277
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanylmethylsulfanyl]propanoate
SMILES	C(=O)(C(CSCSCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CSCSC[C@@H](C(=O)O)[NH3+]
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/h8-9H
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)/p+2/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:m/E:m/rA:29cCCCCCCCN+N+OOO-O-SSHHHHHHHHHHHHHH/rB:;;;;s1s3;s2s4;s6;s7;d1;d2;s1;s2;s3s5;s4s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-6.1962,1.2679,0;-1.366,-.366,0;-4.8301,1.634,0;-3.0981,.634,0;-.5,-.866,0;-5.6962,2.134,0;.366,-1.366,0;-6.5622,2.634,0;1,0,0;-5.6962,.4019,0;-.5,.866,0;-7.1962,1.2679,0;-2.2321,.134,0;-3.9641,1.134,0;-1.116,.067,0;-1.616,-.799,0;-5.0801,1.201,0;-4.5801,2.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;-5.4462,2.567,0;.116,-1.799,0;.616,-.933,0;-6.3122,3.067,0;-6.8122,2.201,0;.799,-1.616,0;-6.9952,2.884,0;
Duplicates	ChEBI6211_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6211_p7.sdf