CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185109_t0 (2526870)

Formula C₂₂H₁₉N₃O₃S₂

MW 437.53

InChIKey AYEQNIKMWHCSSB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.9752

PSA 117.27

MR 122.12

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.32945

PM7_Total_Energy_ev -4753.93019

PM7_Electronic_Energy_ev -36302.1766

PM7_Dipole_Debye 6.74704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 444.49

PM7_COSMO_Volue_cubic_ang 489.6

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 3.2667789824561404

OPENEYE_Name ~{N}-[(~{E})-(6-methoxy-2-naphthyl)methyleneamino]-4-(4-methylsulfonylphenyl)thiazol-2-amine

SMILES c1cc(cc2c1cc(cc2)OC)C=NNc3nc(cs3)c4ccc(cc4)S(=O)(=O)C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(n1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C22H19N3O3S2/c1-28-19-8-5-17-11-15(3-4-18(17)12-19)13-23-25-22-24-21(14-29-22)16-6-9-20(10-7-16)30(2,26)27/h3-14H,1-2H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H19N3O3S2/c1-28-19-8-5-17-11-15(3-4-18(17)12-19)13-23-25-22-24-21(14-29-22)16-6-9-20(10-7-16)30(2,26)27/h3-14H,1-2H3,(H,24,25)/b23-13+

AuxInfo 1/1/N:21,22,5,1,2,3,4,6,7,8,9,10,20,11,15,14,12,13,16,17,18,19,24,23,25,26,27,28,29,30/E:(6,7)(9,10)(26,27)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;;s2s9;s1s10d12;s3d4;s5d9;s6d10;s7d8;d11s14;;s15;;;s18d19;w20;s19s24;;;s16s21;s11s19;s17s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s22;s22;s22;s25;/rC:6.4072,-.1352,0;5.0234,-2.4043,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.6579,.5353,0;5.7673,-3.0798,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;4.4926,-.7515,0;6.9372,-1.7855,0;-.3065,.9519,0;5.2328,-1.4264,0;6.1897,-1.117,0;-.5889,-.8082,0;4.7005,.2272,0;6.7243,-2.7704,0;-1.7727,-2.4331,0;;1.3131,.9519,0;3.9583,.8973,0;8.4176,-3.1347,0;-2.9504,-4.0496,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;7.4657,-3.4414,0;.5007,1.5426,0;-2.3616,-3.2414,0;6.8831,.018,0;4.5475,-2.5574,0;.3166,-1.7734,0;-1.7851,-.2422,0;5.7618,1.0244,0;5.662,-3.5686,0;-.5685,-2.99,0;-2.6719,-1.4575,0;4.0166,-.9046,0;7.4128,-1.631,0;-.7821,1.1062,0;4.0629,1.3862,0;8.2642,-2.6588,0;8.5709,-3.6107,0;8.8935,-2.9814,0;-2.5463,-4.344,0;-3.3545,-3.7552,0;-3.2448,-4.4537,0;2.3692,1.7486,0;

Duplicates CHEMBL5185109_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t0.sdf

Formula	C₂₂H₁₉N₃O₃S₂
MW	437.53
InChIKey	AYEQNIKMWHCSSB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.9752
PSA	117.27
MR	122.12
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.32945
PM7_Total_Energy_ev	-4753.93019
PM7_Electronic_Energy_ev	-36302.1766
PM7_Dipole_Debye	6.74704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	444.49
PM7_COSMO_Volue_cubic_ang	489.6
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	3.2667789824561404
OPENEYE_Name	~{N}-[(~{E})-(6-methoxy-2-naphthyl)methyleneamino]-4-(4-methylsulfonylphenyl)thiazol-2-amine
SMILES	c1cc(cc2c1cc(cc2)OC)C=NNc3nc(cs3)c4ccc(cc4)S(=O)(=O)C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(n1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C22H19N3O3S2/c1-28-19-8-5-17-11-15(3-4-18(17)12-19)13-23-25-22-24-21(14-29-22)16-6-9-20(10-7-16)30(2,26)27/h3-14H,1-2H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H19N3O3S2/c1-28-19-8-5-17-11-15(3-4-18(17)12-19)13-23-25-22-24-21(14-29-22)16-6-9-20(10-7-16)30(2,26)27/h3-14H,1-2H3,(H,24,25)/b23-13+
AuxInfo	1/1/N:21,22,5,1,2,3,4,6,7,8,9,10,20,11,15,14,12,13,16,17,18,19,24,23,25,26,27,28,29,30/E:(6,7)(9,10)(26,27)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;;s2s9;s1s10d12;s3d4;s5d9;s6d10;s7d8;d11s14;;s15;;;s18d19;w20;s19s24;;;s16s21;s11s19;s17s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s22;s22;s22;s25;/rC:6.4072,-.1352,0;5.0234,-2.4043,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.6579,.5353,0;5.7673,-3.0798,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;4.4926,-.7515,0;6.9372,-1.7855,0;-.3065,.9519,0;5.2328,-1.4264,0;6.1897,-1.117,0;-.5889,-.8082,0;4.7005,.2272,0;6.7243,-2.7704,0;-1.7727,-2.4331,0;;1.3131,.9519,0;3.9583,.8973,0;8.4176,-3.1347,0;-2.9504,-4.0496,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;7.4657,-3.4414,0;.5007,1.5426,0;-2.3616,-3.2414,0;6.8831,.018,0;4.5475,-2.5574,0;.3166,-1.7734,0;-1.7851,-.2422,0;5.7618,1.0244,0;5.662,-3.5686,0;-.5685,-2.99,0;-2.6719,-1.4575,0;4.0166,-.9046,0;7.4128,-1.631,0;-.7821,1.1062,0;4.0629,1.3862,0;8.2642,-2.6588,0;8.5709,-3.6107,0;8.8935,-2.9814,0;-2.5463,-4.344,0;-3.3545,-3.7552,0;-3.2448,-4.4537,0;2.3692,1.7486,0;
Duplicates	CHEMBL5185109_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t0.sdf