CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106028_p0 (6318)

Formula C₁₀H₁₅N₃S

MW 209.31

InChIKey CSGZCYPSSIETMO-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.3534

PSA 70.39

MR 65.3414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.59442

PM7_Total_Energy_ev -2165.28776

PM7_Electronic_Energy_ev -13547.6681

PM7_Dipole_Debye 2.4993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 242.3

PM7_COSMO_Volue_cubic_ang 255.89

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.469

PM7_Electronigativity_ev 4.469

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.5605078205128207

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

SMILES c1c(nc(s1)N)C2=CCCN(C2)CC

Canonical_SMILES CCN1CC(=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)/f/h11H2

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)

AuxInfo 1/1/N:9,10,6,4,8,7,1,5,2,3,13,11,12,14/F:m/rA:29cCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/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;/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;0,4.0104,0;0,3.0104,0;-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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;-4.6066,-.6455,0;-4.5173,.2159,0;

Duplicates CHEMBL106028_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p0.sdf

Formula	C₁₀H₁₅N₃S
MW	209.31
InChIKey	CSGZCYPSSIETMO-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.3534
PSA	70.39
MR	65.3414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.59442
PM7_Total_Energy_ev	-2165.28776
PM7_Electronic_Energy_ev	-13547.6681
PM7_Dipole_Debye	2.4993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	242.3
PM7_COSMO_Volue_cubic_ang	255.89
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.469
PM7_Electronigativity_ev	4.469
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.5605078205128207
OPENEYE_Name	4-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCCN(C2)CC
Canonical_SMILES	CCN1CC(=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)/f/h11H2
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)
AuxInfo	1/1/N:9,10,6,4,8,7,1,5,2,3,13,11,12,14/F:m/rA:29cCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/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;/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;0,4.0104,0;0,3.0104,0;-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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;-4.6066,-.6455,0;-4.5173,.2159,0;
Duplicates	CHEMBL106028_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106028_p0.sdf