CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198622 (2541548)

Formula C₂₂H₁₈N₂OS

MW 358.46

InChIKey YTVLXMSWIPFTJD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 6.1257

PSA 66.43

MR 111.934

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.30937

PM7_Total_Energy_ev -3789.48334

PM7_Electronic_Energy_ev -28972.16646

PM7_Dipole_Debye 5.8374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.63

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 381.17

PM7_COSMO_Volue_cubic_ang 424.74

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 7.63

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -4.0345

PM7_Electronigativity_ev 4.0345

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 2.263550305937978

OPENEYE_Name ~{N}-[4-[1-(10~{H}-phenothiazin-2-yl)vinyl]phenyl]acetamide

SMILES c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4ccc(cc4)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)C(=C)c1ccc2c(c1)Nc1c(S2)cccc1

InChI 1/C22H18N2OS/c1-14(16-7-10-18(11-8-16)23-15(2)25)17-9-12-22-20(13-17)24-19-5-3-4-6-21(19)26-22/h3-13,24H,1H2,2H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H18N2OS/c1-14(16-7-10-18(11-8-16)23-15(2)25)17-9-12-22-20(13-17)24-19-5-3-4-6-21(19)26-22/h3-13,24H,1H2,2H3,(H,23,25)

AuxInfo 1/1/N:19,22,1,2,6,9,3,4,5,7,8,10,11,20,21,12,13,16,14,15,17,18,24,23,25,26/E:(7,8)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;d6;s11;s7d8;d9s14;s10d15;;s12s13d19;;s21;s14s15;s16s21;d21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s22;s22;s22;s23;s24;/rC:;0,-1.0057,0;6.9508,2.7491,0;5.2158,2.7503,0;5.2158,-1.0053,0;.8679,.5079,0;6.9515,3.7543,0;5.2165,3.7555,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;6.083,2.2522,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;6.0843,4.2626,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9475,.0016,0;6.0818,.5022,0;6.9514,5.762,0;6.9521,6.762,0;2.6012,.5067,0;6.085,5.2626,0;7.8171,5.2614,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;7.3833,2.4982,0;4.783,2.5,0;5.6486,-1.2557,0;.8679,1.0079,0;7.3854,4.0027,0;4.7829,4.0045,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.9471,-.4984,0;7.3806,.2513,0;7.4521,6.7617,0;6.4521,6.7624,0;6.9524,7.262,0;2.5999,1.0067,0;5.6522,5.5129,0;

Duplicates CHEMBL5198622

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198622.sdf

Formula	C₂₂H₁₈N₂OS
MW	358.46
InChIKey	YTVLXMSWIPFTJD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	6.1257
PSA	66.43
MR	111.934
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.30937
PM7_Total_Energy_ev	-3789.48334
PM7_Electronic_Energy_ev	-28972.16646
PM7_Dipole_Debye	5.8374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.63
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	381.17
PM7_COSMO_Volue_cubic_ang	424.74
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	7.63
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-4.0345
PM7_Electronigativity_ev	4.0345
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	2.263550305937978
OPENEYE_Name	~{N}-[4-[1-(10~{H}-phenothiazin-2-yl)vinyl]phenyl]acetamide
SMILES	c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4ccc(cc4)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C(=C)c1ccc2c(c1)Nc1c(S2)cccc1
InChI	1/C22H18N2OS/c1-14(16-7-10-18(11-8-16)23-15(2)25)17-9-12-22-20(13-17)24-19-5-3-4-6-21(19)26-22/h3-13,24H,1H2,2H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H18N2OS/c1-14(16-7-10-18(11-8-16)23-15(2)25)17-9-12-22-20(13-17)24-19-5-3-4-6-21(19)26-22/h3-13,24H,1H2,2H3,(H,23,25)
AuxInfo	1/1/N:19,22,1,2,6,9,3,4,5,7,8,10,11,20,21,12,13,16,14,15,17,18,24,23,25,26/E:(7,8)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;d6;s11;s7d8;d9s14;s10d15;;s12s13d19;;s21;s14s15;s16s21;d21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s22;s22;s22;s23;s24;/rC:;0,-1.0057,0;6.9508,2.7491,0;5.2158,2.7503,0;5.2158,-1.0053,0;.8679,.5079,0;6.9515,3.7543,0;5.2165,3.7555,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;6.083,2.2522,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;6.0843,4.2626,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9475,.0016,0;6.0818,.5022,0;6.9514,5.762,0;6.9521,6.762,0;2.6012,.5067,0;6.085,5.2626,0;7.8171,5.2614,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;7.3833,2.4982,0;4.783,2.5,0;5.6486,-1.2557,0;.8679,1.0079,0;7.3854,4.0027,0;4.7829,4.0045,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.9471,-.4984,0;7.3806,.2513,0;7.4521,6.7617,0;6.4521,6.7624,0;6.9524,7.262,0;2.5999,1.0067,0;5.6522,5.5129,0;
Duplicates	CHEMBL5198622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198622.sdf