CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190677_s0_p7 (2532922)

Formula C₁₃H₁₃BrNS

MW 295.22

InChIKey QHMLCOYOOMFHHT-SSVHDLJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 31

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 3.7

logP 4.2887

PSA 44.85

MR 76.8104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.86309

PM7_Total_Energy_ev -2350.44977

PM7_Electronic_Energy_ev -15607.37778

PM7_Dipole_Debye 12.87029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.264

PM7_LUMO_Energy_ev -4.035

PM7_COSMO_Area_square_ang 262.6

PM7_COSMO_Volue_cubic_ang 294.72

PM7_Electron_Affinity_ev 4.035

PM7_Ionization_Energy_ev 12.264

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -8.1495

PM7_Electronigativity_ev 8.1495

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 8.070768045935107

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

SMILES c1cc(ccc1C2c3ccsc3CC[NH2+]2)Br

Canonical_SMILES Brc1ccc(cc1)[C@H]1[NH2+]CCc2c1ccs2

InChI 1/C13H12BrNS/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/fC13H13BrNS/h15H/q+1

InChI_3D 1S/C13H12BrNS/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,5,12,6,7,9,8,10,13,16,14,15/E:(1,2)(3,4)/F:m/E:m/rA:29cCCCCCCCCCCCCCN+SBrHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s10;s11;s7s8;s12s13;s6s10;s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;/rC:.0893,-2.7776,0;-1.2405,-1.6632,0;-.5564,-3.548,0;-1.8861,-2.4336,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;-1.5474,-3.3799,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;2.6938,1.3169,0;-2.1897,-4.1464,0;.5819,-2.8634,0;-1.4111,-1.1932,0;-.3837,-4.0172,0;-2.3783,-2.3456,0;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;-.4925,.0863,0;

Duplicates CHEMBL5190677_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190677_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190677_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190677_s0_p7.sdf

Formula	C₁₃H₁₃BrNS
MW	295.22
InChIKey	QHMLCOYOOMFHHT-SSVHDLJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	31
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	3.7
logP	4.2887
PSA	44.85
MR	76.8104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.86309
PM7_Total_Energy_ev	-2350.44977
PM7_Electronic_Energy_ev	-15607.37778
PM7_Dipole_Debye	12.87029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.264
PM7_LUMO_Energy_ev	-4.035
PM7_COSMO_Area_square_ang	262.6
PM7_COSMO_Volue_cubic_ang	294.72
PM7_Electron_Affinity_ev	4.035
PM7_Ionization_Energy_ev	12.264
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-8.1495
PM7_Electronigativity_ev	8.1495
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	8.070768045935107
OPENEYE_Name	(4~{R})-4-(4-bromophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium
SMILES	c1cc(ccc1C2c3ccsc3CC[NH2+]2)Br
Canonical_SMILES	Brc1ccc(cc1)[C@H]1[NH2+]CCc2c1ccs2
InChI	1/C13H12BrNS/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/fC13H13BrNS/h15H/q+1
InChI_3D	1S/C13H12BrNS/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,5,12,6,7,9,8,10,13,16,14,15/E:(1,2)(3,4)/F:m/E:m/rA:29cCCCCCCCCCCCCCN+SBrHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s10;s11;s7s8;s12s13;s6s10;s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;/rC:.0893,-2.7776,0;-1.2405,-1.6632,0;-.5564,-3.548,0;-1.8861,-2.4336,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;-1.5474,-3.3799,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;2.6938,1.3169,0;-2.1897,-4.1464,0;.5819,-2.8634,0;-1.4111,-1.1932,0;-.3837,-4.0172,0;-2.3783,-2.3456,0;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;-.4925,.0863,0;
Duplicates	CHEMBL5190677_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190677_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190677_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190677_s0_p7.sdf