CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110512_s0_p7 (11364)

Formula C₁₁H₂₀N₃S

MW 226.36

InChIKey GOVJAWLZFVFXRD-RMBRDNDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 1.93

logP 3.048

PSA 71.59

MR 70.7931

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.41039

PM7_Total_Energy_ev -2350.53357

PM7_Electronic_Energy_ev -16072.0868

PM7_Dipole_Debye 7.61892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.219

PM7_LUMO_Energy_ev -3.441

PM7_COSMO_Area_square_ang 268.36

PM7_COSMO_Volue_cubic_ang 288.9

PM7_Electron_Affinity_ev 3.441

PM7_Ionization_Energy_ev 11.219

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -7.33

PM7_Electronigativity_ev 7.33

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 6.907804062741064

OPENEYE_Name 4-[(1~{S},3~{R})-1-propylpiperidin-1-ium-3-yl]thiazol-2-amine

SMILES c1c(nc(s1)N)C2CCC[NH+](C2)CCC

Canonical_SMILES CCC[N@H+]1CCC[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)/p+1/fC11H20N3S/h14H,12H2/q+1

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)/p+1/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:35cCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;4.4658,2.0271,0;3.8434,2.6293,0;.3221,2.3928,0;

Duplicates CHEMBL110512_s0_p7;CHEMBL1203009_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p7.sdf

Formula	C₁₁H₂₀N₃S
MW	226.36
InChIKey	GOVJAWLZFVFXRD-RMBRDNDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	1.93
logP	3.048
PSA	71.59
MR	70.7931
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.41039
PM7_Total_Energy_ev	-2350.53357
PM7_Electronic_Energy_ev	-16072.0868
PM7_Dipole_Debye	7.61892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.219
PM7_LUMO_Energy_ev	-3.441
PM7_COSMO_Area_square_ang	268.36
PM7_COSMO_Volue_cubic_ang	288.9
PM7_Electron_Affinity_ev	3.441
PM7_Ionization_Energy_ev	11.219
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-7.33
PM7_Electronigativity_ev	7.33
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	6.907804062741064
OPENEYE_Name	4-[(1~{S},3~{R})-1-propylpiperidin-1-ium-3-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2CCC[NH+](C2)CCC
Canonical_SMILES	CCC[N@H+]1CCC[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)/p+1/fC11H20N3S/h14H,12H2/q+1
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)/p+1/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:35cCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;4.4658,2.0271,0;3.8434,2.6293,0;.3221,2.3928,0;
Duplicates	CHEMBL110512_s0_p7;CHEMBL1203009_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110512_s0_p7.sdf