CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102910_t0 (3022)

Formula C₇H₉N₃S

MW 167.23

InChIKey RJLCGHXYSARFMV-ODDWZGCZNA-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 1.25

logP 1.5512

PSA 90.07

MR 50.0284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.16904

PM7_Total_Energy_ev -1716.31888

PM7_Electronic_Energy_ev -9018.55068

PM7_Dipole_Debye 1.25171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 192.76

PM7_COSMO_Volue_cubic_ang 196.21

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 3.1020814641360612

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

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

Canonical_SMILES C/N=C(/c1cccnc1N)S

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

InChI_3D 1S/C7H9N3S/c1-9-7(11)5-3-2-4-10-6(5)8/h2-4H,1H3,(H2,8,10)(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;s4;;d3s5;w6s7;s5;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;1.7328,-.0038,0;.8646,-1.5025,0;0,2.0104,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0322,.2444,0;

Duplicates CHEMBL102910_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102910_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102910_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102910_t0.sdf

Formula	C₇H₉N₃S
MW	167.23
InChIKey	RJLCGHXYSARFMV-ODDWZGCZNA-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	1.25
logP	1.5512
PSA	90.07
MR	50.0284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.16904
PM7_Total_Energy_ev	-1716.31888
PM7_Electronic_Energy_ev	-9018.55068
PM7_Dipole_Debye	1.25171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	192.76
PM7_COSMO_Volue_cubic_ang	196.21
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	3.1020814641360612
OPENEYE_Name	(3~{Z})-2-amino-~{N}-methyl-pyridine-3-carboximidothioic acid
SMILES	c1cc(c(nc1)N)C(=NC)S
Canonical_SMILES	C/N=C(/c1cccnc1N)S
InChI	1/C7H9N3S/c1-9-7(11)5-3-2-4-10-6(5)8/h2-4H,1H3,(H2,8,10)(H,9,11)/f/h11H,8H2
InChI_3D	1S/C7H9N3S/c1-9-7(11)5-3-2-4-10-6(5)8/h2-4H,1H3,(H2,8,10)(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;s4;;d3s5;w6s7;s5;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;1.7328,-.0038,0;.8646,-1.5025,0;0,2.0104,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0322,.2444,0;
Duplicates	CHEMBL102910_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102910_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102910_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102910_t0.sdf