CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192898 (2535345)

Formula C₂₇H₁₉ClF₂N₂OS

MW 492.97

InChIKey ZFFNQHQEQWDWBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

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 7.04

logP 8.0409

PSA 48.85

MR 136.651

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.23892

PM7_Total_Energy_ev -5614.70352

PM7_Electronic_Energy_ev -47753.71919

PM7_Dipole_Debye 2.55737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.891

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 454.8

PM7_COSMO_Volue_cubic_ang 547.98

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 7.891

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 2.614991736694678

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC(=O)N(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N(c1ccc(cc1)F)C(=O)CCN1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C27H19ClF2N2OS/c28-18-5-14-26-24(17-18)31(23-3-1-2-4-25(23)34-26)16-15-27(33)32(21-10-6-19(29)7-11-21)22-12-8-20(30)9-13-22/h1-14,17H,15-16H2

InChI_3D 1S/C27H19ClF2N2OS/c28-18-5-14-26-24(17-18)31(23-3-1-2-4-25(23)34-26)16-15-27(33)32(21-10-6-19(29)7-11-21)22-12-8-20(30)9-13-22/h1-14,17H,15-16H2

AuxInfo 1/0/N:1,2,3,12,14,8,9,10,11,4,5,6,7,13,26,27,15,24,20,21,18,19,16,17,22,23,25,34,31,32,28,29,30,33/E:(6,7,8,9)(10,11,12,13)(19,20)(21,22)(29,30)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;d13;;d3;s15;s4d5;s6d7;s8d9;s10d11;d12s16;s13d17;s14d15;;s25;s26;s16s17s27;s18s19s25;d25;s20;s21;s22s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;/rC:;0,-1.0057,0;.8679,.5079,0;.2162,2.8753,0;-.6553,4.3755,0;.8523,6.2495,0;2.5873,6.2542,0;-.653,2.3704,0;-1.5245,3.8706,0;.8496,7.2547,0;2.5846,7.2594,0;.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;.2106,3.8753,0;1.7211,5.7544,0;-1.5277,2.8655,0;1.7158,7.7648,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5912,4.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.6012,.5067,0;1.7238,4.7544,0;3.4559,4.759,0;-2.3924,2.3632,0;1.7131,8.7648,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.6502,2.6271,0;-.6559,4.8755,0;.4203,5.9978,0;3.0206,6.0047,0;-.6502,1.8704,0;-1.9574,4.1207,0;.4152,7.5023,0;3.0177,7.5093,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0939,3.258,0;2.0939,3.2554,0;3.0965,2.258,0;2.0965,2.2554,0;

Duplicates CHEMBL5192898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192898.sdf

Formula	C₂₇H₁₉ClF₂N₂OS
MW	492.97
InChIKey	ZFFNQHQEQWDWBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
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	7.04
logP	8.0409
PSA	48.85
MR	136.651
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.23892
PM7_Total_Energy_ev	-5614.70352
PM7_Electronic_Energy_ev	-47753.71919
PM7_Dipole_Debye	2.55737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.891
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	454.8
PM7_COSMO_Volue_cubic_ang	547.98
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	7.891
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	2.614991736694678
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-bis(4-fluorophenyl)propanamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC(=O)N(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N(c1ccc(cc1)F)C(=O)CCN1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C27H19ClF2N2OS/c28-18-5-14-26-24(17-18)31(23-3-1-2-4-25(23)34-26)16-15-27(33)32(21-10-6-19(29)7-11-21)22-12-8-20(30)9-13-22/h1-14,17H,15-16H2
InChI_3D	1S/C27H19ClF2N2OS/c28-18-5-14-26-24(17-18)31(23-3-1-2-4-25(23)34-26)16-15-27(33)32(21-10-6-19(29)7-11-21)22-12-8-20(30)9-13-22/h1-14,17H,15-16H2
AuxInfo	1/0/N:1,2,3,12,14,8,9,10,11,4,5,6,7,13,26,27,15,24,20,21,18,19,16,17,22,23,25,34,31,32,28,29,30,33/E:(6,7,8,9)(10,11,12,13)(19,20)(21,22)(29,30)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;d13;;d3;s15;s4d5;s6d7;s8d9;s10d11;d12s16;s13d17;s14d15;;s25;s26;s16s17s27;s18s19s25;d25;s20;s21;s22s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;/rC:;0,-1.0057,0;.8679,.5079,0;.2162,2.8753,0;-.6553,4.3755,0;.8523,6.2495,0;2.5873,6.2542,0;-.653,2.3704,0;-1.5245,3.8706,0;.8496,7.2547,0;2.5846,7.2594,0;.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;.2106,3.8753,0;1.7211,5.7544,0;-1.5277,2.8655,0;1.7158,7.7648,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5912,4.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.6012,.5067,0;1.7238,4.7544,0;3.4559,4.759,0;-2.3924,2.3632,0;1.7131,8.7648,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.6502,2.6271,0;-.6559,4.8755,0;.4203,5.9978,0;3.0206,6.0047,0;-.6502,1.8704,0;-1.9574,4.1207,0;.4152,7.5023,0;3.0177,7.5093,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0939,3.258,0;2.0939,3.2554,0;3.0965,2.258,0;2.0965,2.2554,0;
Duplicates	CHEMBL5192898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192898.sdf