CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188103_s0_p0 (2530046)

Formula C₅H₆N₂S

MW 126.18

InChIKey QSELGEUCFNFITD-KHDUUPFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 1.8322

PSA 78.11

MR 35.5831

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.4889

PM7_Total_Energy_ev -1243.12925

PM7_Electronic_Energy_ev -5366.19387

PM7_Dipole_Debye 3.91595

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 150.52

PM7_COSMO_Volue_cubic_ang 145.39

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.2488499388004897

OPENEYE_Name thiophene-2-carboxamidine

SMILES c1cc(sc1)C(=N)N

Canonical_SMILES NC(=N)c1cccs1

InChI 1/C5H6N2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H3,6,7)/f/h6H,7H2

InChI_3D 1S/C5H6N2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H3,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:m/rA:14nCCCCCNNSHHHHHH/rB:s1;d1;d2;s4;w5;s5;s3s4;s1;s2;s3;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.4827,.7432,0;2.103,2.5724,0;2.9498,2.3912,0;

Duplicates CHEMBL5188103_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188103_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188103_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188103_s0_p0.sdf

Formula	C₅H₆N₂S
MW	126.18
InChIKey	QSELGEUCFNFITD-KHDUUPFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	1.8322
PSA	78.11
MR	35.5831
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.4889
PM7_Total_Energy_ev	-1243.12925
PM7_Electronic_Energy_ev	-5366.19387
PM7_Dipole_Debye	3.91595
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	150.52
PM7_COSMO_Volue_cubic_ang	145.39
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.2488499388004897
OPENEYE_Name	thiophene-2-carboxamidine
SMILES	c1cc(sc1)C(=N)N
Canonical_SMILES	NC(=N)c1cccs1
InChI	1/C5H6N2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H3,6,7)/f/h6H,7H2
InChI_3D	1S/C5H6N2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H3,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:m/rA:14nCCCCCNNSHHHHHH/rB:s1;d1;d2;s4;w5;s5;s3s4;s1;s2;s3;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.4827,.7432,0;2.103,2.5724,0;2.9498,2.3912,0;
Duplicates	CHEMBL5188103_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188103_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188103_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188103_s0_p0.sdf