CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195593 (2538330)

Formula C₂₅H₂₂N₄OS

MW 426.54

InChIKey KPYPTEAAFNYLBL-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.15

logP 5.8116

PSA 94.62

MR 128.045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.13221

PM7_Total_Energy_ev -4582.58256

PM7_Electronic_Energy_ev -36714.40649

PM7_Dipole_Debye 4.00976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 459.53

PM7_COSMO_Volue_cubic_ang 508.46

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.624953922587349

OPENEYE_Name 2-[(4,5-diphenylthiazol-2-yl)amino]-~{N}-[(~{E})-p-tolylmethyleneamino]acetamide

SMILES c1ccc(cc1)c2c(sc(n2)NCC(=O)NN=Cc3ccc(cc3)C)c4ccccc4

Canonical_SMILES O=C(CNc1nc(c(s1)c1ccccc1)c1ccccc1)N/N=C/c1ccc(cc1)C

InChI 1/C25H22N4OS/c1-18-12-14-19(15-13-18)16-27-29-22(30)17-26-25-28-23(20-8-4-2-5-9-20)24(31-25)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,26,28)(H,29,30)/f/h26,29H

InChI_3D 1S/C25H22N4OS/c1-18-12-14-19(15-13-18)16-27-29-22(30)17-26-25-28-23(20-8-4-2-5-9-20)24(31-25)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,26,28)(H,29,30)/b27-16+

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,9,10,13,14,11,12,22,25,18,17,15,16,23,19,20,21,28,27,26,29,30,31/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16d19;;s17;;s18;s23;s19d21;w22;s21s25;s23s27;d23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s24;s24;s24;s25;s25;s28;s29;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;4.6031,-4.3538,0;5.7658,-3.066,0;5.3492,-5.0274,0;6.5119,-3.7396,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;4.8152,-3.3766,0;6.3074,-4.7238,0;;-.3065,.9519,0;1.3131,.9519,0;4.0729,-2.7064,0;3.7491,-.0806,0;7.0497,-5.3939,0;3.0068,.5895,0;1.0014,0,0;4.2821,-1.7286,0;2.2646,1.2597,0;3.5399,-1.0584,0;4.7005,.2272,0;.5007,1.5426,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.1272,-4.507,0;5.8697,-2.5769,0;5.2432,-5.5161,0;6.9872,-3.5844,0;3.5972,-2.8603,0;6.7146,-5.765,0;7.3847,-5.0227,0;7.4208,-5.7289,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;3.0641,-1.2123,0;

Duplicates CHEMBL5195593

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195593.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195593.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195593.sdf

Formula	C₂₅H₂₂N₄OS
MW	426.54
InChIKey	KPYPTEAAFNYLBL-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.15
logP	5.8116
PSA	94.62
MR	128.045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.13221
PM7_Total_Energy_ev	-4582.58256
PM7_Electronic_Energy_ev	-36714.40649
PM7_Dipole_Debye	4.00976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	459.53
PM7_COSMO_Volue_cubic_ang	508.46
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.624953922587349
OPENEYE_Name	2-[(4,5-diphenylthiazol-2-yl)amino]-~{N}-[(~{E})-p-tolylmethyleneamino]acetamide
SMILES	c1ccc(cc1)c2c(sc(n2)NCC(=O)NN=Cc3ccc(cc3)C)c4ccccc4
Canonical_SMILES	O=C(CNc1nc(c(s1)c1ccccc1)c1ccccc1)N/N=C/c1ccc(cc1)C
InChI	1/C25H22N4OS/c1-18-12-14-19(15-13-18)16-27-29-22(30)17-26-25-28-23(20-8-4-2-5-9-20)24(31-25)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,26,28)(H,29,30)/f/h26,29H
InChI_3D	1S/C25H22N4OS/c1-18-12-14-19(15-13-18)16-27-29-22(30)17-26-25-28-23(20-8-4-2-5-9-20)24(31-25)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,26,28)(H,29,30)/b27-16+
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,9,10,13,14,11,12,22,25,18,17,15,16,23,19,20,21,28,27,26,29,30,31/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16d19;;s17;;s18;s23;s19d21;w22;s21s25;s23s27;d23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s24;s24;s24;s25;s25;s28;s29;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;4.6031,-4.3538,0;5.7658,-3.066,0;5.3492,-5.0274,0;6.5119,-3.7396,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;4.8152,-3.3766,0;6.3074,-4.7238,0;;-.3065,.9519,0;1.3131,.9519,0;4.0729,-2.7064,0;3.7491,-.0806,0;7.0497,-5.3939,0;3.0068,.5895,0;1.0014,0,0;4.2821,-1.7286,0;2.2646,1.2597,0;3.5399,-1.0584,0;4.7005,.2272,0;.5007,1.5426,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.1272,-4.507,0;5.8697,-2.5769,0;5.2432,-5.5161,0;6.9872,-3.5844,0;3.5972,-2.8603,0;6.7146,-5.765,0;7.3847,-5.0227,0;7.4208,-5.7289,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;3.0641,-1.2123,0;
Duplicates	CHEMBL5195593
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195593.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195593.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195593.sdf