CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109272_p0_t0 (9955)

Formula C₇H₉N₅S

MW 195.24

InChIKey LNRWBLGPWCJQEM-XMICIWIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 1.1454

PSA 115.32

MR 54.6184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.46011

PM7_Total_Energy_ev -2087.40325

PM7_Electronic_Energy_ev -11231.17997

PM7_Dipole_Debye 3.44644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 222.34

PM7_COSMO_Volue_cubic_ang 225.59

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.1905402813299233

OPENEYE_Name 3-[(~{E})-1-pyrazin-2-ylethylideneamino]isothiourea

SMILES c1cnc(cn1)C(=NN=C(N)S)C

Canonical_SMILES C/C(=NN=C(/S)N)/c1cnccn1

InChI 1/C7H9N5S/c1-5(11-12-7(8)13)6-4-9-2-3-10-6/h2-4H,1H3,(H3,8,12,13)/f/h13H,8H2

InChI_3D 1S/C7H9N5S/c1-5(11-12-7(8)13)6-4-9-2-3-10-6/h2-4H,1H3,(H3,8,12,13)/b11-5+

AuxInfo 1/1/N:7,1,2,3,5,4,6,12,8,9,10,11,13/F:m/rA:22nCCCCCCCNNNNNSHHHHHHHHH/rB:d1;;s3;s4;;s5;s1d3;s2d4;w5;w6s10;s6;s6;s1;s2;s3;s7;s7;s7;s12;s12;s13;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2529,1.8757,0;4.1261,4.3732,0;4.1174,1.3732,0;.8674,-.4976,0;.8674,1.5126,0;3.2558,2.8757,0;4.1232,3.3732,0;4.9936,4.8707,0;3.2615,4.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;5.4259,4.6194,0;4.995,5.3707,0;2.8278,4.627,0;

Duplicates CHEMBL109272_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109272_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109272_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109272_p0_t0.sdf

Formula	C₇H₉N₅S
MW	195.24
InChIKey	LNRWBLGPWCJQEM-XMICIWIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	1.1454
PSA	115.32
MR	54.6184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.46011
PM7_Total_Energy_ev	-2087.40325
PM7_Electronic_Energy_ev	-11231.17997
PM7_Dipole_Debye	3.44644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	222.34
PM7_COSMO_Volue_cubic_ang	225.59
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.1905402813299233
OPENEYE_Name	3-[(~{E})-1-pyrazin-2-ylethylideneamino]isothiourea
SMILES	c1cnc(cn1)C(=NN=C(N)S)C
Canonical_SMILES	C/C(=NN=C(/S)N)/c1cnccn1
InChI	1/C7H9N5S/c1-5(11-12-7(8)13)6-4-9-2-3-10-6/h2-4H,1H3,(H3,8,12,13)/f/h13H,8H2
InChI_3D	1S/C7H9N5S/c1-5(11-12-7(8)13)6-4-9-2-3-10-6/h2-4H,1H3,(H3,8,12,13)/b11-5+
AuxInfo	1/1/N:7,1,2,3,5,4,6,12,8,9,10,11,13/F:m/rA:22nCCCCCCCNNNNNSHHHHHHHHH/rB:d1;;s3;s4;;s5;s1d3;s2d4;w5;w6s10;s6;s6;s1;s2;s3;s7;s7;s7;s12;s12;s13;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2529,1.8757,0;4.1261,4.3732,0;4.1174,1.3732,0;.8674,-.4976,0;.8674,1.5126,0;3.2558,2.8757,0;4.1232,3.3732,0;4.9936,4.8707,0;3.2615,4.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;5.4259,4.6194,0;4.995,5.3707,0;2.8278,4.627,0;
Duplicates	CHEMBL109272_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109272_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109272_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109272_p0_t0.sdf