CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194875_p0 (108062)

Formula C₅H₈N₂S

MW 128.19

InChIKey ZCKAEFOHSOQKHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.6105

PSA 67.15

MR 34.7534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.10046

PM7_Total_Energy_ev -1270.95843

PM7_Electronic_Energy_ev -5761.97814

PM7_Dipole_Debye 3.78845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 160.12

PM7_COSMO_Volue_cubic_ang 153

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 3.0645738975318753

OPENEYE_Name (2-methylthiazol-4-yl)methanamine

SMILES c1c(nc(s1)C)CN

Canonical_SMILES Cc1nc(cs1)CN

InChI 1/C5H8N2S/c1-4-7-5(2-6)3-8-4/h3H,2,6H2,1H3

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

AuxInfo 1/0/N:4,5,1,3,2,7,6,8/rA:16nCCCCCNNSHHHHHHHH/rB:d1;;s3;s2;s2d3;s5;s1s3;s1;s4;s4;s4;s5;s5;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;-.975,-2.0735,0;-1.6749,-1.5635,0;

Duplicates ChEBI194875_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p0.sdf

Formula	C₅H₈N₂S
MW	128.19
InChIKey	ZCKAEFOHSOQKHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.6105
PSA	67.15
MR	34.7534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.10046
PM7_Total_Energy_ev	-1270.95843
PM7_Electronic_Energy_ev	-5761.97814
PM7_Dipole_Debye	3.78845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	160.12
PM7_COSMO_Volue_cubic_ang	153
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	3.0645738975318753
OPENEYE_Name	(2-methylthiazol-4-yl)methanamine
SMILES	c1c(nc(s1)C)CN
Canonical_SMILES	Cc1nc(cs1)CN
InChI	1/C5H8N2S/c1-4-7-5(2-6)3-8-4/h3H,2,6H2,1H3
InChI_3D	1S/C5H8N2S/c1-4-7-5(2-6)3-8-4/h3H,2,6H2,1H3
AuxInfo	1/0/N:4,5,1,3,2,7,6,8/rA:16nCCCCCNNSHHHHHHHH/rB:d1;;s3;s2;s2d3;s5;s1s3;s1;s4;s4;s4;s5;s5;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;-.975,-2.0735,0;-1.6749,-1.5635,0;
Duplicates	ChEBI194875_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194875_p0.sdf