CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40782 (12943)

Formula C₃H₄N₂S

MW 100.14

InChIKey RAIPHJJURHTUIC-LGEMBHMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.3065

PSA 67.15

MR 26.5184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.88579

PM7_Total_Energy_ev -971.07024

PM7_Electronic_Energy_ev -3557.87761

PM7_Dipole_Debye 2.39352

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 122.11

PM7_COSMO_Volue_cubic_ang 110.52

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.7680742250715795

OPENEYE_Name thiazol-2-amine

SMILES c1csc(n1)N

Canonical_SMILES Nc1nccs1

InChI 1/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)/f/h4H2

InChI_3D 1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)

AuxInfo 1/1/N:1,2,3,5,4,6/F:m/rA:10nCCCNNSHHHH/rB:d1;;s1d3;s3;s2s3;s1;s2;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates ChEBI40782

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40782.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40782.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40782.sdf

Formula	C₃H₄N₂S
MW	100.14
InChIKey	RAIPHJJURHTUIC-LGEMBHMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.3065
PSA	67.15
MR	26.5184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.88579
PM7_Total_Energy_ev	-971.07024
PM7_Electronic_Energy_ev	-3557.87761
PM7_Dipole_Debye	2.39352
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	122.11
PM7_COSMO_Volue_cubic_ang	110.52
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.7680742250715795
OPENEYE_Name	thiazol-2-amine
SMILES	c1csc(n1)N
Canonical_SMILES	Nc1nccs1
InChI	1/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)/f/h4H2
InChI_3D	1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
AuxInfo	1/1/N:1,2,3,5,4,6/F:m/rA:10nCCCNNSHHHH/rB:d1;;s1d3;s3;s2s3;s1;s2;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	ChEBI40782
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40782.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40782.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40782.sdf