CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194080 (2536650)

Formula C₂₇H₂₆N₄O₅S

MW 518.59

InChIKey LZQWFCVURBGBJM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 5.4269

PSA 153.04

MR 144.444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.86169

PM7_Total_Energy_ev -6062.92118

PM7_Electronic_Energy_ev -52601.6071

PM7_Dipole_Debye 8.25244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 522.9

PM7_COSMO_Volue_cubic_ang 599.04

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 3.186236151103798

OPENEYE_Name ~{N}-(2-aminophenyl)-2-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]anilino]acetamide

SMILES c1ccc(c(c1)N)NC(=O)CNc2ccc(cc2)c3nc(cs3)C(=O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1csc(n1)c1ccc(cc1)NCC(=O)Nc1ccccc1N

InChI 1/C27H26N4O5S/c1-34-22-12-17(13-23(35-2)26(22)36-3)25(33)21-15-37-27(31-21)16-8-10-18(11-9-16)29-14-24(32)30-20-7-5-4-6-19(20)28/h4-13,15,29H,14,28H2,1-3H3,(H,30,32)/f/h30H

InChI_3D 1S/C27H26N4O5S/c1-34-22-12-17(13-23(35-2)26(22)36-3)25(33)21-15-37-27(31-21)16-8-10-18(11-9-16)29-14-24(32)30-20-7-5-4-6-19(20)28/h4-13,15,29H,14,28H2,1-3H3,(H,30,32)

AuxInfo 1/1/N:24,25,26,1,2,5,6,3,4,7,8,9,10,27,11,12,13,14,15,16,20,17,18,23,22,19,21,29,31,30,28,33,32,34,35,36,37/E:(1,2)(8,9)(10,11)(12,13)(22,23)(34,35)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;s7d8;d5;d6s15;s9;d10;d17s18;d11;s12;s13s20;;;;;s23;s20d21;s15;s16s23;s14s27;d22;d23;s17s24;s18s25;s19s26;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s29;s30;s31;/rC:5.4348,7.7558,0;6.179,7.0878,0;2.4709,2.2382,0;3.0049,.5874,0;4.4824,7.4508,0;5.9688,6.1048,0;3.4274,2.5475,0;3.9613,.8967,0;-2.1698,-1.5124,0;-1.9861,.2129,0;-.3065,.9519,0;2.2646,1.2597,0;-1.5832,-.7024,0;4.1774,1.8784,0;4.2721,6.4678,0;5.0142,5.7898,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;-.5889,-.8082,0;5.5473,4.1419,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;5.3381,3.164,0;1.0014,0,0;3.3198,6.1629,0;4.805,4.812,0;5.1289,2.1861,0;-.1833,-1.7223,0;6.4987,4.4496,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;5.5394,8.2447,0;6.6546,7.2423,0;2.0993,2.5727,0;2.8996,.0986,0;4.1118,7.7864,0;6.3409,5.7709,0;3.5305,3.0368,0;4.3314,.5606,0;-1.9663,-1.9691,0;-1.6911,.6166,0;-.7821,1.1062,0;-2.8911,-2.9247,0;-3.804,-3.3329,0;-3.1435,-3.5853,0;-4.437,.8463,0;-4.3282,1.8404,0;-4.8796,1.3977,0;-4.7615,-1.4864,0;-5.5697,-.8976,0;-5.46,-1.5961,0;5.827,3.0594,0;4.8491,3.2686,0;3.2137,5.6742,0;2.9496,6.499,0;4.3293,4.6581,0;5.5,1.8511,0;

Duplicates CHEMBL5194080

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194080.sdf

Formula	C₂₇H₂₆N₄O₅S
MW	518.59
InChIKey	LZQWFCVURBGBJM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	5.4269
PSA	153.04
MR	144.444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.86169
PM7_Total_Energy_ev	-6062.92118
PM7_Electronic_Energy_ev	-52601.6071
PM7_Dipole_Debye	8.25244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	522.9
PM7_COSMO_Volue_cubic_ang	599.04
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	3.186236151103798
OPENEYE_Name	~{N}-(2-aminophenyl)-2-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]anilino]acetamide
SMILES	c1ccc(c(c1)N)NC(=O)CNc2ccc(cc2)c3nc(cs3)C(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1csc(n1)c1ccc(cc1)NCC(=O)Nc1ccccc1N
InChI	1/C27H26N4O5S/c1-34-22-12-17(13-23(35-2)26(22)36-3)25(33)21-15-37-27(31-21)16-8-10-18(11-9-16)29-14-24(32)30-20-7-5-4-6-19(20)28/h4-13,15,29H,14,28H2,1-3H3,(H,30,32)/f/h30H
InChI_3D	1S/C27H26N4O5S/c1-34-22-12-17(13-23(35-2)26(22)36-3)25(33)21-15-37-27(31-21)16-8-10-18(11-9-16)29-14-24(32)30-20-7-5-4-6-19(20)28/h4-13,15,29H,14,28H2,1-3H3,(H,30,32)
AuxInfo	1/1/N:24,25,26,1,2,5,6,3,4,7,8,9,10,27,11,12,13,14,15,16,20,17,18,23,22,19,21,29,31,30,28,33,32,34,35,36,37/E:(1,2)(8,9)(10,11)(12,13)(22,23)(34,35)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;s7d8;d5;d6s15;s9;d10;d17s18;d11;s12;s13s20;;;;;s23;s20d21;s15;s16s23;s14s27;d22;d23;s17s24;s18s25;s19s26;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s29;s30;s31;/rC:5.4348,7.7558,0;6.179,7.0878,0;2.4709,2.2382,0;3.0049,.5874,0;4.4824,7.4508,0;5.9688,6.1048,0;3.4274,2.5475,0;3.9613,.8967,0;-2.1698,-1.5124,0;-1.9861,.2129,0;-.3065,.9519,0;2.2646,1.2597,0;-1.5832,-.7024,0;4.1774,1.8784,0;4.2721,6.4678,0;5.0142,5.7898,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;-.5889,-.8082,0;5.5473,4.1419,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;5.3381,3.164,0;1.0014,0,0;3.3198,6.1629,0;4.805,4.812,0;5.1289,2.1861,0;-.1833,-1.7223,0;6.4987,4.4496,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;5.5394,8.2447,0;6.6546,7.2423,0;2.0993,2.5727,0;2.8996,.0986,0;4.1118,7.7864,0;6.3409,5.7709,0;3.5305,3.0368,0;4.3314,.5606,0;-1.9663,-1.9691,0;-1.6911,.6166,0;-.7821,1.1062,0;-2.8911,-2.9247,0;-3.804,-3.3329,0;-3.1435,-3.5853,0;-4.437,.8463,0;-4.3282,1.8404,0;-4.8796,1.3977,0;-4.7615,-1.4864,0;-5.5697,-.8976,0;-5.46,-1.5961,0;5.827,3.0594,0;4.8491,3.2686,0;3.2137,5.6742,0;2.9496,6.499,0;4.3293,4.6581,0;5.5,1.8511,0;
Duplicates	CHEMBL5194080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194080.sdf