CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194502_s0_p7 (2537116)

Formula C₁₄H₁₆NS

MW 230.35

InChIKey XWIVMJSKELKHKK-QZVAJUIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.8346

PSA 44.85

MR 74.0764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.79689

PM7_Total_Energy_ev -2291.86772

PM7_Electronic_Energy_ev -15704.99523

PM7_Dipole_Debye 7.21113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.162

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 257.61

PM7_COSMO_Volue_cubic_ang 286.08

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 12.162

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -7.9615

PM7_Electronigativity_ev 7.9615

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 7.544992530651113

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

SMILES c1cc(ccc1C2c3ccsc3CC[NH2+]2)C

Canonical_SMILES Cc1ccc(cc1)[C@H]1[NH2+]CCc2c1ccs2

InChI 1/C14H15NS/c1-10-2-4-11(5-3-10)14-12-7-9-16-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3/p+1/fC14H16NS/h15H/q+1

InChI_3D 1S/C14H15NS/c1-10-2-4-11(5-3-10)14-12-7-9-16-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:14,3,4,1,2,11,5,12,6,9,7,8,10,13,15,16/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s10;s11;s7s8;s9;s12s13;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;/rC:.571,-2.2028,0;-.7588,-1.0883,0;-.0746,-2.9732,0;-1.4044,-1.8588,0;2.6938,-.3125,0;3.2858,.5023,0;.2257,-1.2642,0;1.736,-.0012,0;-1.0656,-2.8051,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-1.7079,-3.5715,0;;2.6938,1.3169,0;1.0636,-2.2886,0;-.9294,-.6183,0;.098,-3.4424,0;-1.8966,-1.7708,0;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;-2.0912,-3.2504,0;-1.3247,-3.8927,0;-2.0291,-3.9548,0;-.1701,-.4702,0;-.4925,.0863,0;

Duplicates CHEMBL5194502_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194502_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194502_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194502_s0_p7.sdf

Formula	C₁₄H₁₆NS
MW	230.35
InChIKey	XWIVMJSKELKHKK-QZVAJUIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.8346
PSA	44.85
MR	74.0764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.79689
PM7_Total_Energy_ev	-2291.86772
PM7_Electronic_Energy_ev	-15704.99523
PM7_Dipole_Debye	7.21113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.162
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	257.61
PM7_COSMO_Volue_cubic_ang	286.08
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	12.162
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-7.9615
PM7_Electronigativity_ev	7.9615
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	7.544992530651113
OPENEYE_Name	(4~{R})-4-(p-tolyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium
SMILES	c1cc(ccc1C2c3ccsc3CC[NH2+]2)C
Canonical_SMILES	Cc1ccc(cc1)[C@H]1[NH2+]CCc2c1ccs2
InChI	1/C14H15NS/c1-10-2-4-11(5-3-10)14-12-7-9-16-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3/p+1/fC14H16NS/h15H/q+1
InChI_3D	1S/C14H15NS/c1-10-2-4-11(5-3-10)14-12-7-9-16-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:14,3,4,1,2,11,5,12,6,9,7,8,10,13,15,16/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s10;s11;s7s8;s9;s12s13;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;/rC:.571,-2.2028,0;-.7588,-1.0883,0;-.0746,-2.9732,0;-1.4044,-1.8588,0;2.6938,-.3125,0;3.2858,.5023,0;.2257,-1.2642,0;1.736,-.0012,0;-1.0656,-2.8051,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-1.7079,-3.5715,0;;2.6938,1.3169,0;1.0636,-2.2886,0;-.9294,-.6183,0;.098,-3.4424,0;-1.8966,-1.7708,0;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;-2.0912,-3.2504,0;-1.3247,-3.8927,0;-2.0291,-3.9548,0;-.1701,-.4702,0;-.4925,.0863,0;
Duplicates	CHEMBL5194502_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194502_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194502_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194502_s0_p7.sdf