CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186597 (2528453)

Formula C₂₂H₁₈ClFN₂OS

MW 412.91

InChIKey JNUJAWRSWCSQGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 6.1999

PSA 48.85

MR 116.455

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.70205

PM7_Total_Energy_ev -4521.75863

PM7_Electronic_Energy_ev -35134.11295

PM7_Dipole_Debye 4.53133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.875

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 402.49

PM7_COSMO_Volue_cubic_ang 462.56

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 7.875

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 2.5297780898876403

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)-~{N}-(4-fluorophenyl)-~{N}-methyl-propanamide

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC(=O)N(c4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)N(C(=O)CCN1c2ccccc2Sc2c1cc(Cl)cc2)C

InChI 1/C22H18ClFN2OS/c1-25(17-9-7-16(24)8-10-17)22(27)12-13-26-18-4-2-3-5-20(18)28-21-11-6-15(23)14-19(21)26/h2-11,14H,12-13H2,1H3

InChI_3D 1S/C22H18ClFN2OS/c1-25(17-9-7-16(24)8-10-17)22(27)12-13-26-18-4-2-3-5-20(18)28-21-11-6-15(23)14-19(21)26/h2-11,14H,12-13H2,1H3

AuxInfo 1/0/N:20,1,2,3,8,10,6,7,4,5,9,21,22,11,18,15,14,12,13,16,17,19,28,26,24,23,25,27/E:(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOFSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;;d3;s11;s4d5;s6d7;d8s12;s9d13;s10d11;;;s19;s21;s12s13s22;s14s19s20;d19;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;/rC:;0,-1.0057,0;.8679,.5079,0;2.5893,5.5042,0;.8543,5.4996,0;2.5866,6.5094,0;.8516,6.5047,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7232,5.0044,0;1.7178,7.0148,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5932,3.5067,0;.8611,3.5021,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6012,.5067,0;1.7258,4.0044,0;3.4579,4.009,0;1.7151,8.0148,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;3.0226,5.2547,0;.4223,5.2478,0;3.0197,6.7593,0;.4172,6.7523,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;1.1123,3.0697,0;.61,3.9344,0;.4288,3.2509,0;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;

Duplicates CHEMBL5186597

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186597.sdf

Formula	C₂₂H₁₈ClFN₂OS
MW	412.91
InChIKey	JNUJAWRSWCSQGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	6.1999
PSA	48.85
MR	116.455
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.70205
PM7_Total_Energy_ev	-4521.75863
PM7_Electronic_Energy_ev	-35134.11295
PM7_Dipole_Debye	4.53133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.875
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	402.49
PM7_COSMO_Volue_cubic_ang	462.56
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	7.875
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	2.5297780898876403
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)-~{N}-(4-fluorophenyl)-~{N}-methyl-propanamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC(=O)N(c4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)N(C(=O)CCN1c2ccccc2Sc2c1cc(Cl)cc2)C
InChI	1/C22H18ClFN2OS/c1-25(17-9-7-16(24)8-10-17)22(27)12-13-26-18-4-2-3-5-20(18)28-21-11-6-15(23)14-19(21)26/h2-11,14H,12-13H2,1H3
InChI_3D	1S/C22H18ClFN2OS/c1-25(17-9-7-16(24)8-10-17)22(27)12-13-26-18-4-2-3-5-20(18)28-21-11-6-15(23)14-19(21)26/h2-11,14H,12-13H2,1H3
AuxInfo	1/0/N:20,1,2,3,8,10,6,7,4,5,9,21,22,11,18,15,14,12,13,16,17,19,28,26,24,23,25,27/E:(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOFSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;;d3;s11;s4d5;s6d7;d8s12;s9d13;s10d11;;;s19;s21;s12s13s22;s14s19s20;d19;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;/rC:;0,-1.0057,0;.8679,.5079,0;2.5893,5.5042,0;.8543,5.4996,0;2.5866,6.5094,0;.8516,6.5047,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7232,5.0044,0;1.7178,7.0148,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5932,3.5067,0;.8611,3.5021,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6012,.5067,0;1.7258,4.0044,0;3.4579,4.009,0;1.7151,8.0148,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;3.0226,5.2547,0;.4223,5.2478,0;3.0197,6.7593,0;.4172,6.7523,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;1.1123,3.0697,0;.61,3.9344,0;.4288,3.2509,0;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;
Duplicates	CHEMBL5186597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186597.sdf