CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189813_s0_p7 (103956)

Formula C₇H₁₈N₃O₄S

MW 240.3

InChIKey JALOHEZOHSEEMS-HQFNXABZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.28

logP -1.9053

PSA 147.13

MR 57.2307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.89011

PM7_Total_Energy_ev -3013.13066

PM7_Electronic_Energy_ev -19544.03069

PM7_Dipole_Debye 20.88375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.474

PM7_LUMO_Energy_ev -4.07

PM7_COSMO_Area_square_ang 235.36

PM7_COSMO_Volue_cubic_ang 266.81

PM7_Electron_Affinity_ev 4.07

PM7_Ionization_Energy_ev 12.474

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -8.272

PM7_Electronigativity_ev 8.272

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 8.142073298429318

OPENEYE_Name 2-[[(2~{S})-2,5-bis(azaniumyl)pentanoyl]amino]ethanesulfonate

SMILES C(=O)(C(CCC[NH3+])[NH3+])NCCS(=O)(=O)[O-]

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

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)/p+1/fC7H18N3O4S/h8-10H/q+1

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)/p+2/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:m/E:m/CRV:15.6/rA:33cCCCCCCCN+N+NOOOO-SHHHHHHHHHHHHHHHHHH/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;s8;s9;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;.5,2.5981,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.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;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-.75,-1.299,0;2.7141,-3.299,0;3.2141,-2.433,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;3.3971,-3.116,0;-1.799,-.116,0;

Duplicates ChEBI189813_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p7.sdf

Formula	C₇H₁₈N₃O₄S
MW	240.3
InChIKey	JALOHEZOHSEEMS-HQFNXABZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.28
logP	-1.9053
PSA	147.13
MR	57.2307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.89011
PM7_Total_Energy_ev	-3013.13066
PM7_Electronic_Energy_ev	-19544.03069
PM7_Dipole_Debye	20.88375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.474
PM7_LUMO_Energy_ev	-4.07
PM7_COSMO_Area_square_ang	235.36
PM7_COSMO_Volue_cubic_ang	266.81
PM7_Electron_Affinity_ev	4.07
PM7_Ionization_Energy_ev	12.474
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-8.272
PM7_Electronigativity_ev	8.272
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	8.142073298429318
OPENEYE_Name	2-[[(2~{S})-2,5-bis(azaniumyl)pentanoyl]amino]ethanesulfonate
SMILES	C(=O)(C(CCC[NH3+])[NH3+])NCCS(=O)(=O)[O-]
Canonical_SMILES	[NH3+]CCC[C@@H](C(=O)NCCS(=O)(=O)O)[NH3+]
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)/p+1/fC7H18N3O4S/h8-10H/q+1
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)/p+2/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:m/E:m/CRV:15.6/rA:33cCCCCCCCN+N+NOOOO-SHHHHHHHHHHHHHHHHHH/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;s8;s9;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;.5,2.5981,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.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;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-.75,-1.299,0;2.7141,-3.299,0;3.2141,-2.433,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;3.3971,-3.116,0;-1.799,-.116,0;
Duplicates	ChEBI189813_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189813_s0_p7.sdf