CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197158 (2540007)

Formula C₂₃H₁₆N₂S

MW 352.45

InChIKey GIWVORMMFZZHMP-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 5.57

logP 6.6425

PSA 50.22

MR 112.923

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.7826

PM7_Total_Energy_ev -3588.95671

PM7_Electronic_Energy_ev -28013.9238

PM7_Dipole_Debye 1.35331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.711

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 367.04

PM7_COSMO_Volue_cubic_ang 413.92

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 7.711

PM7_Energy_Gap_ev 6.595

PM7_Global_Hardness_ev 3.2975

PM7_Global_Softness_ev 0.3032600454890068

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -0.824375

PM7_Electrophilicity_ev 2.953598521607278

OPENEYE_Name 2-[1-(3-quinolyl)vinyl]-10~{H}-phenothiazine

SMILES c1ccc2c(c1)cc(cn2)C(=C)c3ccc4c(c3)Nc5ccccc5S4

Canonical_SMILES C=C(c1cnc2c(c1)cccc2)c1ccc2c(c1)Nc1c(S2)cccc1

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

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

AuxInfo 1/0/N:22,1,2,3,4,5,7,8,9,6,10,11,12,13,23,15,14,16,17,18,19,20,21,24,25,26/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4;d6;;;;d5s11;s6d12;d11s13;d7s14;d8;s12;d9s18;s10d19;;s15s16d22;d13s17;s18s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s25;/rC:4.3342,5.2615,0;5.2054,5.7702,0;;0,-1.0057,0;4.3421,4.2578,0;5.2158,-1.0053,0;6.0845,5.2753,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2109,2.7581,0;4.3415,.5094,0;6.9562,2.7571,0;5.2101,3.7614,0;5.2154,.0028,0;6.083,2.2522,0;6.0835,4.2664,0;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;6.9577,3.7682,0;2.6012,.5067,0;2.6038,-1.5046,0;3.8996,5.5087,0;5.2015,6.2702,0;-.4337,.2487,0;-.4326,-1.2564,0;3.9106,4.0052,0;5.6486,-1.2557,0;6.5163,5.5274,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.7777,2.5084,0;4.3406,1.0094,0;7.3891,2.507,0;7.3806,.2513,0;6.9471,-.4984,0;2.5999,1.0067,0;

Duplicates CHEMBL5197158

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197158.sdf

Formula	C₂₃H₁₆N₂S
MW	352.45
InChIKey	GIWVORMMFZZHMP-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	5.57
logP	6.6425
PSA	50.22
MR	112.923
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.7826
PM7_Total_Energy_ev	-3588.95671
PM7_Electronic_Energy_ev	-28013.9238
PM7_Dipole_Debye	1.35331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.711
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	367.04
PM7_COSMO_Volue_cubic_ang	413.92
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	7.711
PM7_Energy_Gap_ev	6.595
PM7_Global_Hardness_ev	3.2975
PM7_Global_Softness_ev	0.3032600454890068
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-0.824375
PM7_Electrophilicity_ev	2.953598521607278
OPENEYE_Name	2-[1-(3-quinolyl)vinyl]-10~{H}-phenothiazine
SMILES	c1ccc2c(c1)cc(cn2)C(=C)c3ccc4c(c3)Nc5ccccc5S4
Canonical_SMILES	C=C(c1cnc2c(c1)cccc2)c1ccc2c(c1)Nc1c(S2)cccc1
InChI	1/C23H16N2S/c1-15(18-12-17-6-2-3-7-19(17)24-14-18)16-10-11-23-21(13-16)25-20-8-4-5-9-22(20)26-23/h2-14,25H,1H2
InChI_3D	1S/C23H16N2S/c1-15(18-12-17-6-2-3-7-19(17)24-14-18)16-10-11-23-21(13-16)25-20-8-4-5-9-22(20)26-23/h2-14,25H,1H2
AuxInfo	1/0/N:22,1,2,3,4,5,7,8,9,6,10,11,12,13,23,15,14,16,17,18,19,20,21,24,25,26/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4;d6;;;;d5s11;s6d12;d11s13;d7s14;d8;s12;d9s18;s10d19;;s15s16d22;d13s17;s18s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s25;/rC:4.3342,5.2615,0;5.2054,5.7702,0;;0,-1.0057,0;4.3421,4.2578,0;5.2158,-1.0053,0;6.0845,5.2753,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2109,2.7581,0;4.3415,.5094,0;6.9562,2.7571,0;5.2101,3.7614,0;5.2154,.0028,0;6.083,2.2522,0;6.0835,4.2664,0;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;6.9577,3.7682,0;2.6012,.5067,0;2.6038,-1.5046,0;3.8996,5.5087,0;5.2015,6.2702,0;-.4337,.2487,0;-.4326,-1.2564,0;3.9106,4.0052,0;5.6486,-1.2557,0;6.5163,5.5274,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.7777,2.5084,0;4.3406,1.0094,0;7.3891,2.507,0;7.3806,.2513,0;6.9471,-.4984,0;2.5999,1.0067,0;
Duplicates	CHEMBL5197158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197158.sdf