CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185697 (2527492)

Formula C₂₉H₂₆N₄O₆S

MW 558.61

InChIKey NVUXINMOHSPWBH-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 5.5097

PSA 170.11

MR 153.784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.50294

PM7_Total_Energy_ev -6603.63562

PM7_Electronic_Energy_ev -57481.13501

PM7_Dipole_Debye 5.87269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 558.93

PM7_COSMO_Volue_cubic_ang 639.97

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 3.5828429824561403

OPENEYE_Name (~{E})-~{N}'-(2-aminophenyl)-~{N}-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]but-2-enediamide

SMILES c1ccc(c(c1)N)NC(=O)C=CC(=O)Nc2ccc(cc2)c3nc(cs3)C(=O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)C(=O)c1csc(n1)c1ccc(cc1)NC(=O)/C=C/C(=O)Nc1ccccc1N

InChI 1/C29H26N4O6S/c1-37-23-14-18(15-24(38-2)28(23)39-3)27(36)22-16-40-29(33-22)17-8-10-19(11-9-17)31-25(34)12-13-26(35)32-21-7-5-4-6-20(21)30/h4-16H,30H2,1-3H3,(H,31,34)(H,32,35)/f/h31-32H

InChI_3D 1S/C29H26N4O6S/c1-37-23-14-18(15-24(38-2)28(23)39-3)27(36)22-16-40-29(33-22)17-8-10-19(11-9-17)31-25(34)12-13-26(35)32-21-7-5-4-6-20(21)30/h4-16H,30H2,1-3H3,(H,31,34)(H,32,35)/b13-12+

AuxInfo 1/1/N:27,28,29,1,2,5,6,3,4,7,8,22,23,9,10,11,12,13,14,15,16,20,17,18,25,26,24,19,21,31,32,33,30,35,36,34,37,38,39,40/E:(1,2)(8,9)(10,11)(14,15)(23,24)(37,38)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;s7d8;d5;d6s15;s9;d10;d17s18;d11;s12;;w22;s13s20;s22;s23;;;;s20d21;s15;s14s25;s16s26;d24;d25;d26;s17s27;s18s28;s19s29;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s31;s32;s33;/rC:12.1229,1.7177,0;11.3825,2.39,0;2.4709,2.2382,0;3.0049,.5874,0;11.9165,.7392,0;10.4261,2.0807,0;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;10.9601,.4299,0;10.21,1.099,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;6.8226,1.8238,0;7.5648,1.1536,0;-.5889,-.8082,0;5.8711,1.516,0;8.5163,1.4614,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;1.0014,0,0;10.7537,-.5486,0;5.1289,2.1861,0;9.2586,.7913,0;-.1833,-1.7223,0;5.6619,.5381,0;8.7255,2.4393,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;12.5986,1.8716,0;11.4878,2.8788,0;2.0993,2.5727,0;2.8996,.0986,0;12.2881,.4047,0;10.056,2.4168,0;3.5305,3.0368,0;4.3314,.5606,0;-1.9663,-1.9691,0;-1.6911,.6166,0;-.7821,1.1062,0;6.9272,2.3127,0;7.4602,.6647,0;-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;10.2785,-.7039,0;11.1259,-.8826,0;5.2335,2.6751,0;9.154,.3023,0;

Duplicates CHEMBL5185697

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185697.sdf

Formula	C₂₉H₂₆N₄O₆S
MW	558.61
InChIKey	NVUXINMOHSPWBH-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	5.5097
PSA	170.11
MR	153.784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.50294
PM7_Total_Energy_ev	-6603.63562
PM7_Electronic_Energy_ev	-57481.13501
PM7_Dipole_Debye	5.87269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	558.93
PM7_COSMO_Volue_cubic_ang	639.97
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	3.5828429824561403
OPENEYE_Name	(~{E})-~{N}'-(2-aminophenyl)-~{N}-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]but-2-enediamide
SMILES	c1ccc(c(c1)N)NC(=O)C=CC(=O)Nc2ccc(cc2)c3nc(cs3)C(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)C(=O)c1csc(n1)c1ccc(cc1)NC(=O)/C=C/C(=O)Nc1ccccc1N
InChI	1/C29H26N4O6S/c1-37-23-14-18(15-24(38-2)28(23)39-3)27(36)22-16-40-29(33-22)17-8-10-19(11-9-17)31-25(34)12-13-26(35)32-21-7-5-4-6-20(21)30/h4-16H,30H2,1-3H3,(H,31,34)(H,32,35)/f/h31-32H
InChI_3D	1S/C29H26N4O6S/c1-37-23-14-18(15-24(38-2)28(23)39-3)27(36)22-16-40-29(33-22)17-8-10-19(11-9-17)31-25(34)12-13-26(35)32-21-7-5-4-6-20(21)30/h4-16H,30H2,1-3H3,(H,31,34)(H,32,35)/b13-12+
AuxInfo	1/1/N:27,28,29,1,2,5,6,3,4,7,8,22,23,9,10,11,12,13,14,15,16,20,17,18,25,26,24,19,21,31,32,33,30,35,36,34,37,38,39,40/E:(1,2)(8,9)(10,11)(14,15)(23,24)(37,38)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;s7d8;d5;d6s15;s9;d10;d17s18;d11;s12;;w22;s13s20;s22;s23;;;;s20d21;s15;s14s25;s16s26;d24;d25;d26;s17s27;s18s28;s19s29;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s31;s32;s33;/rC:12.1229,1.7177,0;11.3825,2.39,0;2.4709,2.2382,0;3.0049,.5874,0;11.9165,.7392,0;10.4261,2.0807,0;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;10.9601,.4299,0;10.21,1.099,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;6.8226,1.8238,0;7.5648,1.1536,0;-.5889,-.8082,0;5.8711,1.516,0;8.5163,1.4614,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;1.0014,0,0;10.7537,-.5486,0;5.1289,2.1861,0;9.2586,.7913,0;-.1833,-1.7223,0;5.6619,.5381,0;8.7255,2.4393,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;12.5986,1.8716,0;11.4878,2.8788,0;2.0993,2.5727,0;2.8996,.0986,0;12.2881,.4047,0;10.056,2.4168,0;3.5305,3.0368,0;4.3314,.5606,0;-1.9663,-1.9691,0;-1.6911,.6166,0;-.7821,1.1062,0;6.9272,2.3127,0;7.4602,.6647,0;-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;10.2785,-.7039,0;11.1259,-.8826,0;5.2335,2.6751,0;9.154,.3023,0;
Duplicates	CHEMBL5185697
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185697.sdf