CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109202_p7 (9869)

Formula C₉H₁₄N₃S

MW 196.29

InChIKey NIYQDDWHZSGDEQ-IGJSVGMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 2.1775

PSA 71.59

MR 61.4971

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.8847

PM7_Total_Energy_ev -2022.79755

PM7_Electronic_Energy_ev -12260.20574

PM7_Dipole_Debye 9.65111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.285

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 226.74

PM7_COSMO_Volue_cubic_ang 238.34

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 11.285

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -7.531

PM7_Electronigativity_ev 7.531

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 7.554070458177944

OPENEYE_Name 4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine

SMILES c1c(nc(s1)N)C2=CCC[NH+](C2)C

Canonical_SMILES C[N@H+]1CC(=CCC1)c1csc(n1)N

InChI 1/C9H13N3S/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8/h3,6H,2,4-5H2,1H3,(H2,10,11)/p+1/fC9H14N3S/h12H,10H2/q+1

InChI_3D 1S/C9H13N3S/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8/h3,6H,2,4-5H2,1H3,(H2,10,11)/p+1

AuxInfo 1/1/N:9,6,4,8,7,1,5,2,3,12,10,11,13/F:m/rA:27cCCCCCCCCCNN+NSHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s2d3;s7s8s9;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s11;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.6488,.401,0;0,2.0104,0;-4.3133,-.2406,0;-2.8143,-1.2123,0;-1.4646,-1.3317,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;

Duplicates CHEMBL109202_p7;CHEMBL1203008_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p7.sdf

Formula	C₉H₁₄N₃S
MW	196.29
InChIKey	NIYQDDWHZSGDEQ-IGJSVGMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	2.1775
PSA	71.59
MR	61.4971
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.8847
PM7_Total_Energy_ev	-2022.79755
PM7_Electronic_Energy_ev	-12260.20574
PM7_Dipole_Debye	9.65111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.285
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	226.74
PM7_COSMO_Volue_cubic_ang	238.34
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	11.285
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-7.531
PM7_Electronigativity_ev	7.531
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	7.554070458177944
OPENEYE_Name	4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCC[NH+](C2)C
Canonical_SMILES	C[N@H+]1CC(=CCC1)c1csc(n1)N
InChI	1/C9H13N3S/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8/h3,6H,2,4-5H2,1H3,(H2,10,11)/p+1/fC9H14N3S/h12H,10H2/q+1
InChI_3D	1S/C9H13N3S/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8/h3,6H,2,4-5H2,1H3,(H2,10,11)/p+1
AuxInfo	1/1/N:9,6,4,8,7,1,5,2,3,12,10,11,13/F:m/rA:27cCCCCCCCCCNN+NSHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s2d3;s7s8s9;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s11;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.6488,.401,0;0,2.0104,0;-4.3133,-.2406,0;-2.8143,-1.2123,0;-1.4646,-1.3317,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;
Duplicates	CHEMBL109202_p7;CHEMBL1203008_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p7.sdf