CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190111 (2532286)

Formula C₂₃H₁₆N₂S

MW 352.45

InChIKey KTWJGLKTNKLCDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 6.6425

PSA 50.22

MR 112.923

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.62111

PM7_Total_Energy_ev -3589.01398

PM7_Electronic_Energy_ev -28294.81755

PM7_Dipole_Debye 3.48124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.696

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 360.59

PM7_COSMO_Volue_cubic_ang 416.23

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 7.696

PM7_Energy_Gap_ev 6.596

PM7_Global_Hardness_ev 3.298

PM7_Global_Softness_ev 0.30321406913280774

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -0.8245

PM7_Electrophilicity_ev 2.9324445118253486

OPENEYE_Name 2-[1-(5-isoquinolyl)vinyl]-10~{H}-phenothiazine

SMILES c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4cccc5c4ccnc5

Canonical_SMILES C=C(c1cccc2c1ccnc2)c1ccc2c(c1)Nc1c(S2)cccc1

InChI 1/C23H16N2S/c1-15(18-6-4-5-17-14-24-12-11-19(17)18)16-9-10-23-21(13-16)25-20-7-2-3-8-22(20)26-23/h2-14,25H,1H2

InChI_3D 1S/C23H16N2S/c1-15(18-6-4-5-17-14-24-12-11-19(17)18)16-9-10-23-21(13-16)25-20-7-2-3-8-22(20)26-23/h2-14,25H,1H2

AuxInfo 1/0/N:22,1,2,3,4,5,7,8,6,9,10,12,11,13,23,16,14,17,15,18,19,20,21,24,25,26/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;s1;s2;d6;;;d10;;s4s13;s10d14;s6d11;d5s15;d7;s11;d8s18;s9d19;;s16s17d22;s12d13;s18s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s25;/rC:;0,-1.0057,0;5.2149,3.7619,0;6.0865,4.27,0;5.2131,2.753,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;7.8161,2.2432,0;4.3415,.5094,0;8.6936,2.7396,0;7.8283,4.261,0;6.9563,3.7589,0;6.9502,2.75,0;5.2154,.0028,0;6.083,2.2522,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9475,.0016,0;6.0818,.5022,0;8.6997,3.7483,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;4.7816,4.0114,0;6.0874,4.77,0;4.7801,2.5032,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;7.8125,1.7432,0;4.3406,1.0094,0;9.1248,2.4865,0;7.8306,4.761,0;7.3806,.2513,0;6.9471,-.4984,0;2.5999,1.0067,0;

Duplicates CHEMBL5190111

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190111.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190111.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190111.sdf

Formula	C₂₃H₁₆N₂S
MW	352.45
InChIKey	KTWJGLKTNKLCDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	6.6425
PSA	50.22
MR	112.923
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.62111
PM7_Total_Energy_ev	-3589.01398
PM7_Electronic_Energy_ev	-28294.81755
PM7_Dipole_Debye	3.48124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.696
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	360.59
PM7_COSMO_Volue_cubic_ang	416.23
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	7.696
PM7_Energy_Gap_ev	6.596
PM7_Global_Hardness_ev	3.298
PM7_Global_Softness_ev	0.30321406913280774
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-0.8245
PM7_Electrophilicity_ev	2.9324445118253486
OPENEYE_Name	2-[1-(5-isoquinolyl)vinyl]-10~{H}-phenothiazine
SMILES	c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4cccc5c4ccnc5
Canonical_SMILES	C=C(c1cccc2c1ccnc2)c1ccc2c(c1)Nc1c(S2)cccc1
InChI	1/C23H16N2S/c1-15(18-6-4-5-17-14-24-12-11-19(17)18)16-9-10-23-21(13-16)25-20-7-2-3-8-22(20)26-23/h2-14,25H,1H2
InChI_3D	1S/C23H16N2S/c1-15(18-6-4-5-17-14-24-12-11-19(17)18)16-9-10-23-21(13-16)25-20-7-2-3-8-22(20)26-23/h2-14,25H,1H2
AuxInfo	1/0/N:22,1,2,3,4,5,7,8,6,9,10,12,11,13,23,16,14,17,15,18,19,20,21,24,25,26/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;s1;s2;d6;;;d10;;s4s13;s10d14;s6d11;d5s15;d7;s11;d8s18;s9d19;;s16s17d22;s12d13;s18s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s25;/rC:;0,-1.0057,0;5.2149,3.7619,0;6.0865,4.27,0;5.2131,2.753,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;7.8161,2.2432,0;4.3415,.5094,0;8.6936,2.7396,0;7.8283,4.261,0;6.9563,3.7589,0;6.9502,2.75,0;5.2154,.0028,0;6.083,2.2522,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9475,.0016,0;6.0818,.5022,0;8.6997,3.7483,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;4.7816,4.0114,0;6.0874,4.77,0;4.7801,2.5032,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;7.8125,1.7432,0;4.3406,1.0094,0;9.1248,2.4865,0;7.8306,4.761,0;7.3806,.2513,0;6.9471,-.4984,0;2.5999,1.0067,0;
Duplicates	CHEMBL5190111
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190111.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190111.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190111.sdf