CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38062 (12243)

Formula C₄H₅N₃S

MW 127.16

InChIKey WOPHAXVWACNHPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.5935

PSA 63.97

MR 31.548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.46242

PM7_Total_Energy_ev -1293.54701

PM7_Electronic_Energy_ev -5459.95169

PM7_Dipole_Debye 1.88989

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 149.43

PM7_COSMO_Volue_cubic_ang 141.06

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 3.24755889467808

OPENEYE_Name 2-methylsulfanyl-1,3,5-triazine

SMILES c1ncnc(n1)SC

Canonical_SMILES CSc1ncncn1

InChI 1/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3

InChI_3D 1S/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3

AuxInfo 1/0/N:4,1,2,3,5,6,7,8/E:(2,3)(6,7)/rA:13nCCCCNNNSHHHHH/rB:;;;d1s2;s1d3;d2s3;s3s4;s1;s2;s4;s4;s4;/rC:;.8675,-1.5027,0;1.735,0,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6025,.4974,0;-.4337,.2487,0;.8675,-2.0027,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;

Duplicates ChEBI38062

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38062.sdf

Formula	C₄H₅N₃S
MW	127.16
InChIKey	WOPHAXVWACNHPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.5935
PSA	63.97
MR	31.548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.46242
PM7_Total_Energy_ev	-1293.54701
PM7_Electronic_Energy_ev	-5459.95169
PM7_Dipole_Debye	1.88989
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	149.43
PM7_COSMO_Volue_cubic_ang	141.06
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	3.24755889467808
OPENEYE_Name	2-methylsulfanyl-1,3,5-triazine
SMILES	c1ncnc(n1)SC
Canonical_SMILES	CSc1ncncn1
InChI	1/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3
InChI_3D	1S/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3
AuxInfo	1/0/N:4,1,2,3,5,6,7,8/E:(2,3)(6,7)/rA:13nCCCCNNNSHHHHH/rB:;;;d1s2;s1d3;d2s3;s3s4;s1;s2;s4;s4;s4;/rC:;.8675,-1.5027,0;1.735,0,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6025,.4974,0;-.4337,.2487,0;.8675,-2.0027,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;
Duplicates	ChEBI38062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38062.sdf