CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102857_t0 (2966)

Formula C₇H₉N₃S

MW 167.23

InChIKey QCJUNFLLMLBZLR-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.5512

PSA 90.07

MR 50.0284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.48429

PM7_Total_Energy_ev -1716.13521

PM7_Electronic_Energy_ev -9003.95008

PM7_Dipole_Debye 2.76231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 192.85

PM7_COSMO_Volue_cubic_ang 194.53

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.8596007876496534

OPENEYE_Name (2~{Z})-3-amino-~{N}-methyl-pyridine-2-carboximidothioic acid

SMILES c1cc(c(nc1)C(=NC)S)N

Canonical_SMILES C/N=C(/c1ncccc1N)S

InChI 1/C7H9N3S/c1-9-7(11)6-5(8)3-2-4-10-6/h2-4H,8H2,1H3,(H,9,11)/f/h11H

InChI_3D 1S/C7H9N3S/c1-9-7(11)6-5(8)3-2-4-10-6/h2-4H,8H2,1H3,(H,9,11)

AuxInfo 1/1/N:7,1,2,3,4,5,6,10,9,8,11/F:m/rA:20nCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;d4;s5;;d3s5;w6s7;s4;s6;s1;s2;s3;s7;s7;s7;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;3.467,1.995,0;0,2.0104,0;2.5995,1.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;2.1662,.2456,0;1.7321,-.5038,0;2.1717,3.2489,0;

Duplicates CHEMBL102857_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102857_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102857_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102857_t0.sdf

Formula	C₇H₉N₃S
MW	167.23
InChIKey	QCJUNFLLMLBZLR-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.5512
PSA	90.07
MR	50.0284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.48429
PM7_Total_Energy_ev	-1716.13521
PM7_Electronic_Energy_ev	-9003.95008
PM7_Dipole_Debye	2.76231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	192.85
PM7_COSMO_Volue_cubic_ang	194.53
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.8596007876496534
OPENEYE_Name	(2~{Z})-3-amino-~{N}-methyl-pyridine-2-carboximidothioic acid
SMILES	c1cc(c(nc1)C(=NC)S)N
Canonical_SMILES	C/N=C(/c1ncccc1N)S
InChI	1/C7H9N3S/c1-9-7(11)6-5(8)3-2-4-10-6/h2-4H,8H2,1H3,(H,9,11)/f/h11H
InChI_3D	1S/C7H9N3S/c1-9-7(11)6-5(8)3-2-4-10-6/h2-4H,8H2,1H3,(H,9,11)
AuxInfo	1/1/N:7,1,2,3,4,5,6,10,9,8,11/F:m/rA:20nCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;d4;s5;;d3s5;w6s7;s4;s6;s1;s2;s3;s7;s7;s7;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;3.467,1.995,0;0,2.0104,0;2.5995,1.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;2.1662,.2456,0;1.7321,-.5038,0;2.1717,3.2489,0;
Duplicates	CHEMBL102857_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102857_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102857_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102857_t0.sdf