CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106257_p7 (6579)

Formula C₁₁H₁₆N₃S

MW 222.33

InChIKey JMEQXIANNKFBTB-XERMKCFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

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 1.42

logP 2.7337

PSA 71.59

MR 70.6371

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.86931

PM7_Total_Energy_ev -2294.90818

PM7_Electronic_Energy_ev -14954.49035

PM7_Dipole_Debye 7.63982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.224

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 259.07

PM7_COSMO_Volue_cubic_ang 278.99

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 11.224

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.479

PM7_Electronigativity_ev 7.479

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 7.4680161548731645

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

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

Canonical_SMILES Nc1nc(cs1)C1=CCC[N@H+](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)/p+1/fC11H16N3S/h14H,12H2/q+1

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)/p+1

AuxInfo 1/1/N:6,7,8,4,11,10,9,1,5,2,3,14,12,13,15/F:m/rA:31cCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHH/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;s13;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;-1.4316,5.0539,0;-1.7718,4.1135,0;.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;-1.7538,5.4363,0;-.9394,5.1417,0;-2.264,4.0257,0;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;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;

Duplicates CHEMBL106257_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p7.sdf

Formula	C₁₁H₁₆N₃S
MW	222.33
InChIKey	JMEQXIANNKFBTB-XERMKCFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
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	1.42
logP	2.7337
PSA	71.59
MR	70.6371
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.86931
PM7_Total_Energy_ev	-2294.90818
PM7_Electronic_Energy_ev	-14954.49035
PM7_Dipole_Debye	7.63982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.224
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	259.07
PM7_COSMO_Volue_cubic_ang	278.99
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	11.224
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.479
PM7_Electronigativity_ev	7.479
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	7.4680161548731645
OPENEYE_Name	4-[(1~{S})-1-allyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCC[NH+](C2)CC=C
Canonical_SMILES	Nc1nc(cs1)C1=CCC[N@H+](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)/p+1/fC11H16N3S/h14H,12H2/q+1
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)/p+1
AuxInfo	1/1/N:6,7,8,4,11,10,9,1,5,2,3,14,12,13,15/F:m/rA:31cCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHH/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;s13;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;-1.4316,5.0539,0;-1.7718,4.1135,0;.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;-1.7538,5.4363,0;-.9394,5.1417,0;-2.264,4.0257,0;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;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;
Duplicates	CHEMBL106257_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106257_p7.sdf