CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189508_s0_p7 (2531594)

Formula C₁₃H₁₅N₂S

MW 231.33

InChIKey UXCIGRIUPYHDIQ-RDPCNFDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.6896

PSA 70.87

MR 73.5148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.17343

PM7_Total_Energy_ev -2341.53654

PM7_Electronic_Energy_ev -16043.4662

PM7_Dipole_Debye 6.0676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.171

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 247.65

PM7_COSMO_Volue_cubic_ang 278.91

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 12.171

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -7.969

PM7_Electronigativity_ev 7.969

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 7.556516063779153

OPENEYE_Name 2-[(4~{R})-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-4-yl]aniline

SMILES c1ccc(c(c1)C2c3ccsc3CC[NH2+]2)N

Canonical_SMILES Nc1ccccc1[C@H]1[NH2+]CCc2c1ccs2

InChI 1/C13H14N2S/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7,14H2/p+1/fC13H15N2S/h15H/q+1

InChI_3D 1S/C13H14N2S/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7,14H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,5,12,6,7,8,9,10,13,15,14,16/F:m/rA:31cCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s15;s15;s14;/rC:-1.8879,-2.4286,0;-1.5508,-3.3701,0;-1.2456,-1.6622,0;-.5613,-3.547,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;.0911,-2.7824,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;1.0755,-2.9583,0;2.6938,1.3169,0;-2.3801,-2.3407,0;-1.8737,-3.7519,0;-1.4162,-1.1922,0;-.3928,-4.0177,0;2.8483,-.788,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;-.1701,-.4702,0;1.2454,-3.4286,0;1.3978,-2.576,0;-.4925,.0863,0;

Duplicates CHEMBL5189508_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p7.sdf

Formula	C₁₃H₁₅N₂S
MW	231.33
InChIKey	UXCIGRIUPYHDIQ-RDPCNFDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.6896
PSA	70.87
MR	73.5148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.17343
PM7_Total_Energy_ev	-2341.53654
PM7_Electronic_Energy_ev	-16043.4662
PM7_Dipole_Debye	6.0676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.171
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	247.65
PM7_COSMO_Volue_cubic_ang	278.91
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	12.171
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-7.969
PM7_Electronigativity_ev	7.969
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	7.556516063779153
OPENEYE_Name	2-[(4~{R})-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-4-yl]aniline
SMILES	c1ccc(c(c1)C2c3ccsc3CC[NH2+]2)N
Canonical_SMILES	Nc1ccccc1[C@H]1[NH2+]CCc2c1ccs2
InChI	1/C13H14N2S/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7,14H2/p+1/fC13H15N2S/h15H/q+1
InChI_3D	1S/C13H14N2S/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7,14H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,5,12,6,7,8,9,10,13,15,14,16/F:m/rA:31cCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s15;s15;s14;/rC:-1.8879,-2.4286,0;-1.5508,-3.3701,0;-1.2456,-1.6622,0;-.5613,-3.547,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;.0911,-2.7824,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;1.0755,-2.9583,0;2.6938,1.3169,0;-2.3801,-2.3407,0;-1.8737,-3.7519,0;-1.4162,-1.1922,0;-.3928,-4.0177,0;2.8483,-.788,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;-.1701,-.4702,0;1.2454,-3.4286,0;1.3978,-2.576,0;-.4925,.0863,0;
Duplicates	CHEMBL5189508_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p7.sdf