CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190927_t0 (2533191)

Formula C₂₁H₁₇N₃OS

MW 359.44

InChIKey ILFNWSJLIMQPEZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.54

logP 5.4909

PSA 74.75

MR 109.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.06341

PM7_Total_Energy_ev -3836.63718

PM7_Electronic_Energy_ev -28144.62633

PM7_Dipole_Debye 0.85919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 389.56

PM7_COSMO_Volue_cubic_ang 421.96

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 7.229

PM7_Global_Hardness_ev 3.6145

PM7_Global_Softness_ev 0.2766634389265459

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.903625

PM7_Electrophilicity_ev 2.946858521233919

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

SMILES c1ccc(cc1)c2csc(n2)NN=Cc3ccc4cc(ccc4c3)OC

Canonical_SMILES COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(n1)c1ccccc1

InChI 1/C21H17N3OS/c1-25-19-10-9-17-11-15(7-8-18(17)12-19)13-22-24-21-23-20(14-26-21)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H17N3OS/c1-25-19-10-9-17-11-15(7-8-18(17)12-19)13-22-24-21-23-20(14-26-21)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,24)/b22-13+

AuxInfo 1/1/N:21,1,2,3,6,7,8,4,5,9,10,11,20,12,16,15,13,14,17,18,19,23,22,24,25,26/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;;s5s10;s4s11d13;d6s7;s8d10;s9d11;d12s15;;s16;;s18d19;w20;s19s23;s17s21;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s21;s21;s24;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;6.4072,-.1352,0;5.0234,-2.4043,0;-1.589,-.7077,0;-.1867,-1.7294,0;5.6579,.5353,0;5.7673,-3.0798,0;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;;1.3131,.9519,0;3.9583,.8973,0;8.4176,-3.1347,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;7.4657,-3.4414,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;6.8831,.018,0;4.5475,-2.5574,0;-1.7931,-.2513,0;.3104,-1.7838,0;5.7618,1.0244,0;5.662,-3.5686,0;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;2.3692,1.7486,0;

Duplicates CHEMBL5190927_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t0.sdf

Formula	C₂₁H₁₇N₃OS
MW	359.44
InChIKey	ILFNWSJLIMQPEZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.54
logP	5.4909
PSA	74.75
MR	109.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.06341
PM7_Total_Energy_ev	-3836.63718
PM7_Electronic_Energy_ev	-28144.62633
PM7_Dipole_Debye	0.85919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	389.56
PM7_COSMO_Volue_cubic_ang	421.96
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	7.229
PM7_Global_Hardness_ev	3.6145
PM7_Global_Softness_ev	0.2766634389265459
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.903625
PM7_Electrophilicity_ev	2.946858521233919
OPENEYE_Name	~{N}-[(~{E})-(6-methoxy-2-naphthyl)methyleneamino]-4-phenyl-thiazol-2-amine
SMILES	c1ccc(cc1)c2csc(n2)NN=Cc3ccc4cc(ccc4c3)OC
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(n1)c1ccccc1
InChI	1/C21H17N3OS/c1-25-19-10-9-17-11-15(7-8-18(17)12-19)13-22-24-21-23-20(14-26-21)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H17N3OS/c1-25-19-10-9-17-11-15(7-8-18(17)12-19)13-22-24-21-23-20(14-26-21)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,24)/b22-13+
AuxInfo	1/1/N:21,1,2,3,6,7,8,4,5,9,10,11,20,12,16,15,13,14,17,18,19,23,22,24,25,26/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;;s5s10;s4s11d13;d6s7;s8d10;s9d11;d12s15;;s16;;s18d19;w20;s19s23;s17s21;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s21;s21;s24;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;6.4072,-.1352,0;5.0234,-2.4043,0;-1.589,-.7077,0;-.1867,-1.7294,0;5.6579,.5353,0;5.7673,-3.0798,0;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;;1.3131,.9519,0;3.9583,.8973,0;8.4176,-3.1347,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;7.4657,-3.4414,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;6.8831,.018,0;4.5475,-2.5574,0;-1.7931,-.2513,0;.3104,-1.7838,0;5.7618,1.0244,0;5.662,-3.5686,0;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;2.3692,1.7486,0;
Duplicates	CHEMBL5190927_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t0.sdf