CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106257_p0 (6578)

Formula C₁₁H₁₅N₃S

MW 221.32

InChIKey JMEQXIANNKFBTB-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

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 1.42

logP 2.5195

PSA 70.39

MR 69.6744

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.29061

PM7_Total_Energy_ev -2287.33941

PM7_Electronic_Energy_ev -14593.04146

PM7_Dipole_Debye 2.38564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 256.79

PM7_COSMO_Volue_cubic_ang 274.05

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.5646675514903414

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

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

Canonical_SMILES Nc1nc(cs1)C1=CCCN(C1)CC=C

InChI 1/C11H15N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h2,4,8H,1,3,5-7H2,(H2,12,13)/f/h12H2

InChI_3D 1S/C11H15N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h2,4,8H,1,3,5-7H2,(H2,12,13)

AuxInfo 1/1/N:6,7,8,4,11,10,9,1,5,2,3,14,12,13,15/F:m/rA:30cCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;;;s2d4;;d6;s4;s5;s8;s7;s2d3;s9s10s11;s3;s1s3;s1;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.866,4.5104,0;0,4.0104,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;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;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;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;.5,3.0104,0;-.5,3.0104,0;-4.6066,-.6455,0;-4.5173,.2159,0;

Duplicates CHEMBL106257_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p0.sdf

Formula	C₁₁H₁₅N₃S
MW	221.32
InChIKey	JMEQXIANNKFBTB-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
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	1.42
logP	2.5195
PSA	70.39
MR	69.6744
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.29061
PM7_Total_Energy_ev	-2287.33941
PM7_Electronic_Energy_ev	-14593.04146
PM7_Dipole_Debye	2.38564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	256.79
PM7_COSMO_Volue_cubic_ang	274.05
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.5646675514903414
OPENEYE_Name	4-[(1~{S})-1-allyl-3,6-dihydro-2~{H}-pyridin-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCCN(C2)CC=C
Canonical_SMILES	Nc1nc(cs1)C1=CCCN(C1)CC=C
InChI	1/C11H15N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h2,4,8H,1,3,5-7H2,(H2,12,13)/f/h12H2
InChI_3D	1S/C11H15N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h2,4,8H,1,3,5-7H2,(H2,12,13)
AuxInfo	1/1/N:6,7,8,4,11,10,9,1,5,2,3,14,12,13,15/F:m/rA:30cCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;;;s2d4;;d6;s4;s5;s8;s7;s2d3;s9s10s11;s3;s1s3;s1;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.866,4.5104,0;0,4.0104,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;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;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;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;.5,3.0104,0;-.5,3.0104,0;-4.6066,-.6455,0;-4.5173,.2159,0;
Duplicates	CHEMBL106257_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p0.sdf