CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194875_p7 (108063)

Formula C₅H₉N₂S

MW 129.2

InChIKey ZCKAEFOHSOQKHN-PAGXFKSBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.1934

PSA 68.77

MR 36.0111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.15558

PM7_Total_Energy_ev -1278.03433

PM7_Electronic_Energy_ev -5972.77712

PM7_Dipole_Debye 8.96436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.005

PM7_LUMO_Energy_ev -4.337

PM7_COSMO_Area_square_ang 162.24

PM7_COSMO_Volue_cubic_ang 154.41

PM7_Electron_Affinity_ev 4.337

PM7_Ionization_Energy_ev 13.005

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -8.671

PM7_Electronigativity_ev 8.671

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 8.6740010383018

OPENEYE_Name (2-methylthiazol-4-yl)methylammonium

SMILES c1c(nc(s1)C)C[NH3+]

Canonical_SMILES Cc1nc(cs1)C[NH3+]

InChI 1/C5H8N2S/c1-4-7-5(2-6)3-8-4/h3H,2,6H2,1H3/p+1/fC5H9N2S/h6H/q+1

InChI_3D 1S/C5H8N2S/c1-4-7-5(2-6)3-8-4/h3H,2,6H2,1H3/p+1

AuxInfo 1/1/N:4,5,1,3,2,7,6,8/F:m/rA:17nCCCCCNN+SHHHHHHHHH/rB:d1;;s3;s2;s2d3;s5;s1s3;s1;s4;s4;s4;s5;s5;s7;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-.5889,-.8082,0;1.0014,0,0;-1.1777,-1.6165,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;

Duplicates ChEBI194875_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p7.sdf

Formula	C₅H₉N₂S
MW	129.2
InChIKey	ZCKAEFOHSOQKHN-PAGXFKSBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.1934
PSA	68.77
MR	36.0111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.15558
PM7_Total_Energy_ev	-1278.03433
PM7_Electronic_Energy_ev	-5972.77712
PM7_Dipole_Debye	8.96436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.005
PM7_LUMO_Energy_ev	-4.337
PM7_COSMO_Area_square_ang	162.24
PM7_COSMO_Volue_cubic_ang	154.41
PM7_Electron_Affinity_ev	4.337
PM7_Ionization_Energy_ev	13.005
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-8.671
PM7_Electronigativity_ev	8.671
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	8.6740010383018
OPENEYE_Name	(2-methylthiazol-4-yl)methylammonium
SMILES	c1c(nc(s1)C)C[NH3+]
Canonical_SMILES	Cc1nc(cs1)C[NH3+]
InChI	1/C5H8N2S/c1-4-7-5(2-6)3-8-4/h3H,2,6H2,1H3/p+1/fC5H9N2S/h6H/q+1
InChI_3D	1S/C5H8N2S/c1-4-7-5(2-6)3-8-4/h3H,2,6H2,1H3/p+1
AuxInfo	1/1/N:4,5,1,3,2,7,6,8/F:m/rA:17nCCCCCNN+SHHHHHHHHH/rB:d1;;s3;s2;s2d3;s5;s1s3;s1;s4;s4;s4;s5;s5;s7;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-.5889,-.8082,0;1.0014,0,0;-1.1777,-1.6165,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;
Duplicates	ChEBI194875_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p7.sdf