CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110512_s0_p0 (11363)

Formula C₁₁H₁₉N₃S

MW 225.35

InChIKey GOVJAWLZFVFXRD-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 1.93

logP 2.8338

PSA 70.39

MR 69.8304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.81768

PM7_Total_Energy_ev -2342.87737

PM7_Electronic_Energy_ev -15720.34328

PM7_Dipole_Debye 2.92958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 264.9

PM7_COSMO_Volue_cubic_ang 283.43

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.555864312736444

OPENEYE_Name 4-[(1~{S},3~{R})-1-propyl-3-piperidyl]thiazol-2-amine

SMILES c1c(nc(s1)N)C2CCCN(C2)CCC

Canonical_SMILES CCCN1CCC[C@H](C1)c1csc(n1)N

InChI 1/C11H19N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h8-9H,2-7H2,1H3,(H2,12,13)/f/h12H2

InChI_3D 1S/C11H19N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h8-9H,2-7H2,1H3,(H2,12,13)/t9-/m1/s1

AuxInfo 1/1/N:9,10,4,5,11,6,7,1,8,2,3,14,12,13,15/F:m/rA:34cCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s2s5s7;;s9;s10;s2d3;s6s7s11;s3;s1s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s14;s14;/rC:2.5721,-.0242,0;1.8525,.6702,0;3.2854,1.4298,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;2.2935,1.5692,0;0,2.0104,0;3.9808,2.1485,0;3.4579,.4403,0;2.5012,-.5192,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;4.4658,2.0271,0;3.8434,2.6293,0;

Duplicates CHEMBL110512_s0_p0;CHEMBL1203009_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p0.sdf

Formula	C₁₁H₁₉N₃S
MW	225.35
InChIKey	GOVJAWLZFVFXRD-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	1.93
logP	2.8338
PSA	70.39
MR	69.8304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.81768
PM7_Total_Energy_ev	-2342.87737
PM7_Electronic_Energy_ev	-15720.34328
PM7_Dipole_Debye	2.92958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	264.9
PM7_COSMO_Volue_cubic_ang	283.43
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.555864312736444
OPENEYE_Name	4-[(1~{S},3~{R})-1-propyl-3-piperidyl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2CCCN(C2)CCC
Canonical_SMILES	CCCN1CCC[C@H](C1)c1csc(n1)N
InChI	1/C11H19N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h8-9H,2-7H2,1H3,(H2,12,13)/f/h12H2
InChI_3D	1S/C11H19N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h8-9H,2-7H2,1H3,(H2,12,13)/t9-/m1/s1
AuxInfo	1/1/N:9,10,4,5,11,6,7,1,8,2,3,14,12,13,15/F:m/rA:34cCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s2s5s7;;s9;s10;s2d3;s6s7s11;s3;s1s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s14;s14;/rC:2.5721,-.0242,0;1.8525,.6702,0;3.2854,1.4298,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;2.2935,1.5692,0;0,2.0104,0;3.9808,2.1485,0;3.4579,.4403,0;2.5012,-.5192,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;4.4658,2.0271,0;3.8434,2.6293,0;
Duplicates	CHEMBL110512_s0_p0;CHEMBL1203009_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p0.sdf