CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106028_p7 (6319)

Formula C₁₀H₁₆N₃S

MW 210.32

InChIKey CSGZCYPSSIETMO-QKLLGALSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

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 1.1

logP 2.5676

PSA 71.59

MR 66.3041

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.22754

PM7_Total_Energy_ev -2172.90022

PM7_Electronic_Energy_ev -13872.57315

PM7_Dipole_Debye 8.70152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.247

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 244.07

PM7_COSMO_Volue_cubic_ang 259.34

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 11.247

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -7.468

PM7_Electronigativity_ev 7.468

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 7.379071712093146

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

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

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

InChI 1/C10H15N3S/c1-2-13-5-3-4-8(6-13)9-7-14-10(11)12-9/h4,7H,2-3,5-6H2,1H3,(H2,11,12)/p+1/fC10H16N3S/h13H,11H2/q+1

InChI_3D 1S/C10H15N3S/c1-2-13-5-3-4-8(6-13)9-7-14-10(11)12-9/h4,7H,2-3,5-6H2,1H3,(H2,11,12)/p+1

AuxInfo 1/1/N:9,10,6,4,8,7,1,5,2,3,13,11,12,14/F:m/rA:30cCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s9;s2d3;s7s8s10;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s12;/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;-1.7718,4.1135,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;

Duplicates CHEMBL106028_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p7.sdf

Formula	C₁₀H₁₆N₃S
MW	210.32
InChIKey	CSGZCYPSSIETMO-QKLLGALSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
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	1.1
logP	2.5676
PSA	71.59
MR	66.3041
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.22754
PM7_Total_Energy_ev	-2172.90022
PM7_Electronic_Energy_ev	-13872.57315
PM7_Dipole_Debye	8.70152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.247
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	244.07
PM7_COSMO_Volue_cubic_ang	259.34
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	11.247
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-7.468
PM7_Electronigativity_ev	7.468
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	7.379071712093146
OPENEYE_Name	4-[(1~{R})-1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCC[NH+](C2)CC
Canonical_SMILES	CC[N@H+]1CC(=CCC1)c1csc(n1)N
InChI	1/C10H15N3S/c1-2-13-5-3-4-8(6-13)9-7-14-10(11)12-9/h4,7H,2-3,5-6H2,1H3,(H2,11,12)/p+1/fC10H16N3S/h13H,11H2/q+1
InChI_3D	1S/C10H15N3S/c1-2-13-5-3-4-8(6-13)9-7-14-10(11)12-9/h4,7H,2-3,5-6H2,1H3,(H2,11,12)/p+1
AuxInfo	1/1/N:9,10,6,4,8,7,1,5,2,3,13,11,12,14/F:m/rA:30cCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s9;s2d3;s7s8s10;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s12;/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;-1.7718,4.1135,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;
Duplicates	CHEMBL106028_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p7.sdf