CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189813_s0_p0 (103955)

Formula C₇H₁₇N₃O₄S

MW 239.29

InChIKey JALOHEZOHSEEMS-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP 0.9289

PSA 143.89

MR 54.7153

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.90127

PM7_Total_Energy_ev -3006.68349

PM7_Electronic_Energy_ev -17779.27513

PM7_Dipole_Debye 2.0501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev 0.524

PM7_COSMO_Area_square_ang 262.85

PM7_COSMO_Volue_cubic_ang 277.7

PM7_Electron_Affinity_ev -0.524

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 10.147

PM7_Global_Hardness_ev 5.0735

PM7_Global_Softness_ev 0.19710259189908347

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.268375

PM7_Electrophilicity_ev 2.0398098206366413

OPENEYE_Name 2-[[(2~{S})-2,5-diaminopentanoyl]amino]ethanesulfonic acid

SMILES C(=O)(C(CCCN)N)NCCS(=O)(=O)O

Canonical_SMILES NCCC[C@@H](C(=O)NCCS(=O)(=O)O)N

InChI 1/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)/f/h10,12H

InChI_3D 1S/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11,12,13,14,15/E:(12,13,14)/F:2,3,4,5,6,7,1,8,9,10,11,14,12,13,15/E:(13,14)/CRV:15.6/rA:32cCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s1s3;s4;s7;s1s5;d1;;;;s6d12d13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s14;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;0,1.7321,0;.5,2.5981,0;-.5,-.866,0;-2.5,-4.3301,0;.366,-1.366,0;-.5,.866,0;1,0,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;1,3.4641,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-.933,-.616,0;-3,-4.3301,0;-2.25,-4.7631,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;1.25,4.7631,0;

Duplicates ChEBI189813_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p0.sdf

Formula	C₇H₁₇N₃O₄S
MW	239.29
InChIKey	JALOHEZOHSEEMS-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	0.9289
PSA	143.89
MR	54.7153
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.90127
PM7_Total_Energy_ev	-3006.68349
PM7_Electronic_Energy_ev	-17779.27513
PM7_Dipole_Debye	2.0501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	0.524
PM7_COSMO_Area_square_ang	262.85
PM7_COSMO_Volue_cubic_ang	277.7
PM7_Electron_Affinity_ev	-0.524
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	10.147
PM7_Global_Hardness_ev	5.0735
PM7_Global_Softness_ev	0.19710259189908347
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.268375
PM7_Electrophilicity_ev	2.0398098206366413
OPENEYE_Name	2-[[(2~{S})-2,5-diaminopentanoyl]amino]ethanesulfonic acid
SMILES	C(=O)(C(CCCN)N)NCCS(=O)(=O)O
Canonical_SMILES	NCCC[C@@H](C(=O)NCCS(=O)(=O)O)N
InChI	1/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)/f/h10,12H
InChI_3D	1S/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11,12,13,14,15/E:(12,13,14)/F:2,3,4,5,6,7,1,8,9,10,11,14,12,13,15/E:(13,14)/CRV:15.6/rA:32cCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s1s3;s4;s7;s1s5;d1;;;;s6d12d13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s14;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;0,1.7321,0;.5,2.5981,0;-.5,-.866,0;-2.5,-4.3301,0;.366,-1.366,0;-.5,.866,0;1,0,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;1,3.4641,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-.933,-.616,0;-3,-4.3301,0;-2.25,-4.7631,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;1.25,4.7631,0;
Duplicates	ChEBI189813_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p0.sdf