CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198457 (2541382)

Formula C₁₉H₁₅ClN₂S

MW 338.85

InChIKey RFSGPPYSYWTBTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 6.3713

PSA 54.56

MR 101.846

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.55879

PM7_Total_Energy_ev -3351.82763

PM7_Electronic_Energy_ev -25789.71957

PM7_Dipole_Debye 2.55799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.753

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 334.44

PM7_COSMO_Volue_cubic_ang 383.71

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 7.753

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -4.1275

PM7_Electronigativity_ev 4.1275

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 2.3495043787063854

OPENEYE_Name 3-[(2-chlorophenothiazin-10-yl)methyl]aniline

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)Cc4cccc(c4)N

Canonical_SMILES Nc1cccc(c1)CN1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C19H15ClN2S/c20-14-8-9-19-17(11-14)22(12-13-4-3-5-15(21)10-13)16-6-1-2-7-18(16)23-19/h1-11H,12,21H2

InChI_3D 1S/C19H15ClN2S/c20-14-8-9-19-17(11-14)22(12-13-4-3-5-15(21)10-13)16-6-1-2-7-18(16)23-19/h1-11H,12,21H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,9,8,10,11,19,12,18,15,13,14,16,17,23,21,20,22/rA:38nCCCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;d8;;;s4d10;d5;s11;d6s10;d7s13;s8d14;s9d11;s12;s13s14s19;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s21;s21;/rC:;0,-1.0057,0;1.7222,4.0057,0;1.7292,3.0057,0;.8679,.5079,0;2.5906,4.5118,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;3.4643,3.0129,0;4.3415,.5094,0;2.5959,2.5067,0;1.7358,0,0;3.4735,.0022,0;3.4661,4.018,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5985,1.5067,0;2.6012,.5067,0;4.33,4.5216,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;1.2878,4.2532,0;1.2972,2.7539,0;.8679,1.0079,0;2.5871,5.0118,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;3.8976,2.7634,0;4.3406,1.0094,0;3.0985,1.508,0;2.0985,1.5054,0;4.7641,4.2734,0;4.328,5.0216,0;

Duplicates CHEMBL5198457

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198457.sdf

Formula	C₁₉H₁₅ClN₂S
MW	338.85
InChIKey	RFSGPPYSYWTBTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	6.3713
PSA	54.56
MR	101.846
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.55879
PM7_Total_Energy_ev	-3351.82763
PM7_Electronic_Energy_ev	-25789.71957
PM7_Dipole_Debye	2.55799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.753
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	334.44
PM7_COSMO_Volue_cubic_ang	383.71
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	7.753
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-4.1275
PM7_Electronigativity_ev	4.1275
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	2.3495043787063854
OPENEYE_Name	3-[(2-chlorophenothiazin-10-yl)methyl]aniline
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)Cc4cccc(c4)N
Canonical_SMILES	Nc1cccc(c1)CN1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C19H15ClN2S/c20-14-8-9-19-17(11-14)22(12-13-4-3-5-15(21)10-13)16-6-1-2-7-18(16)23-19/h1-11H,12,21H2
InChI_3D	1S/C19H15ClN2S/c20-14-8-9-19-17(11-14)22(12-13-4-3-5-15(21)10-13)16-6-1-2-7-18(16)23-19/h1-11H,12,21H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,9,8,10,11,19,12,18,15,13,14,16,17,23,21,20,22/rA:38nCCCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;d8;;;s4d10;d5;s11;d6s10;d7s13;s8d14;s9d11;s12;s13s14s19;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s21;s21;/rC:;0,-1.0057,0;1.7222,4.0057,0;1.7292,3.0057,0;.8679,.5079,0;2.5906,4.5118,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;3.4643,3.0129,0;4.3415,.5094,0;2.5959,2.5067,0;1.7358,0,0;3.4735,.0022,0;3.4661,4.018,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5985,1.5067,0;2.6012,.5067,0;4.33,4.5216,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;1.2878,4.2532,0;1.2972,2.7539,0;.8679,1.0079,0;2.5871,5.0118,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;3.8976,2.7634,0;4.3406,1.0094,0;3.0985,1.508,0;2.0985,1.5054,0;4.7641,4.2734,0;4.328,5.0216,0;
Duplicates	CHEMBL5198457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198457.sdf