CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193181 (2535654)

Formula C₃₃H₂₈N₄O₆S

MW 608.67

InChIKey AJDJSFFTJNNUFB-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 76

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 2

XLogP3 0

XLogP 5.29

logP 6.8809

PSA 170.11

MR 169.733

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.24168

PM7_Total_Energy_ev -7122.13239

PM7_Electronic_Energy_ev -64770.29991

PM7_Dipole_Debye 6.61122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 598.57

PM7_COSMO_Volue_cubic_ang 698.41

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 3.4950456861650148

OPENEYE_Name ~{N}4-(2-aminophenyl)-~{N}1-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]terephthalamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C(=O)Nc3ccc(cc3)c4nc(cs4)C(=O)c5cc(c(c(c5)OC)OC)OC

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

InChI 1/C33H28N4O6S/c1-41-27-16-22(17-28(42-2)30(27)43-3)29(38)26-18-44-33(37-26)21-12-14-23(15-13-21)35-31(39)19-8-10-20(11-9-19)32(40)36-25-7-5-4-6-24(25)34/h4-18H,34H2,1-3H3,(H,35,39)(H,36,40)/f/h35-36H

InChI_3D 1S/C33H28N4O6S/c1-41-27-16-22(17-28(42-2)30(27)43-3)29(38)26-18-44-33(37-26)21-12-14-23(15-13-21)35-31(39)19-8-10-20(11-9-19)32(40)36-25-7-5-4-6-24(25)34/h4-18H,34H2,1-3H3,(H,35,39)(H,36,40)

AuxInfo 1/1/N:31,32,33,1,2,9,10,5,6,7,8,3,4,11,12,13,14,15,17,18,16,19,20,21,22,26,23,24,28,25,29,30,27,35,36,37,34,38,39,40,41,42,43,44/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(27,28)(41,42)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;s1;s2;d3;s4;;;;s3d4;s5d6;s7d8;d13s14;s11d12;d9;d10s21;s13;d14;d23s24;d15;s16;s19s26;s17;s18;;;;s26d27;s21;s20s29;s22s30;d28;d29;d30;s23s31;s24s32;s25s33;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s31;s32;s32;s32;s33;s33;s33;s35;s35;s36;s37;/rC:12.2273,6.3025,0;12.021,5.324,0;2.4709,2.2382,0;3.0049,.5874,0;6.4959,4.4502,0;7.0299,2.7995,0;7.4523,4.7596,0;7.9863,3.1088,0;11.487,6.9748,0;11.0645,5.0147,0;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;6.2895,3.4717,0;8.2024,4.0905,0;-1.5832,-.7024,0;4.1774,1.8784,0;10.5306,6.6655,0;10.3145,5.6838,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;-.5889,-.8082,0;5.3381,3.164,0;9.1538,4.3982,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;1.0014,0,0;9.7903,7.3378,0;5.1289,2.1861,0;9.363,5.3761,0;-.1833,-1.7223,0;4.5958,3.8341,0;9.8961,3.7281,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;12.7031,6.4564,0;12.3926,4.9895,0;2.0993,2.5727,0;2.8996,.0986,0;6.1243,4.7848,0;6.9246,2.3107,0;7.5555,5.2488,0;8.3564,2.7727,0;11.5923,7.4636,0;10.9614,4.5254,0;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;9.3141,7.1853,0;9.8964,7.8264,0;5.5,1.8511,0;8.9919,5.7111,0;

Duplicates CHEMBL5193181

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193181.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193181.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193181.sdf

Formula	C₃₃H₂₈N₄O₆S
MW	608.67
InChIKey	AJDJSFFTJNNUFB-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	76
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	2
XLogP3	0
XLogP	5.29
logP	6.8809
PSA	170.11
MR	169.733
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.24168
PM7_Total_Energy_ev	-7122.13239
PM7_Electronic_Energy_ev	-64770.29991
PM7_Dipole_Debye	6.61122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	598.57
PM7_COSMO_Volue_cubic_ang	698.41
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	3.4950456861650148
OPENEYE_Name	~{N}4-(2-aminophenyl)-~{N}1-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]terephthalamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C(=O)Nc3ccc(cc3)c4nc(cs4)C(=O)c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1csc(n1)c1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C33H28N4O6S/c1-41-27-16-22(17-28(42-2)30(27)43-3)29(38)26-18-44-33(37-26)21-12-14-23(15-13-21)35-31(39)19-8-10-20(11-9-19)32(40)36-25-7-5-4-6-24(25)34/h4-18H,34H2,1-3H3,(H,35,39)(H,36,40)/f/h35-36H
InChI_3D	1S/C33H28N4O6S/c1-41-27-16-22(17-28(42-2)30(27)43-3)29(38)26-18-44-33(37-26)21-12-14-23(15-13-21)35-31(39)19-8-10-20(11-9-19)32(40)36-25-7-5-4-6-24(25)34/h4-18H,34H2,1-3H3,(H,35,39)(H,36,40)
AuxInfo	1/1/N:31,32,33,1,2,9,10,5,6,7,8,3,4,11,12,13,14,15,17,18,16,19,20,21,22,26,23,24,28,25,29,30,27,35,36,37,34,38,39,40,41,42,43,44/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(27,28)(41,42)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;s1;s2;d3;s4;;;;s3d4;s5d6;s7d8;d13s14;s11d12;d9;d10s21;s13;d14;d23s24;d15;s16;s19s26;s17;s18;;;;s26d27;s21;s20s29;s22s30;d28;d29;d30;s23s31;s24s32;s25s33;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s31;s32;s32;s32;s33;s33;s33;s35;s35;s36;s37;/rC:12.2273,6.3025,0;12.021,5.324,0;2.4709,2.2382,0;3.0049,.5874,0;6.4959,4.4502,0;7.0299,2.7995,0;7.4523,4.7596,0;7.9863,3.1088,0;11.487,6.9748,0;11.0645,5.0147,0;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;6.2895,3.4717,0;8.2024,4.0905,0;-1.5832,-.7024,0;4.1774,1.8784,0;10.5306,6.6655,0;10.3145,5.6838,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;-.5889,-.8082,0;5.3381,3.164,0;9.1538,4.3982,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;1.0014,0,0;9.7903,7.3378,0;5.1289,2.1861,0;9.363,5.3761,0;-.1833,-1.7223,0;4.5958,3.8341,0;9.8961,3.7281,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;12.7031,6.4564,0;12.3926,4.9895,0;2.0993,2.5727,0;2.8996,.0986,0;6.1243,4.7848,0;6.9246,2.3107,0;7.5555,5.2488,0;8.3564,2.7727,0;11.5923,7.4636,0;10.9614,4.5254,0;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;9.3141,7.1853,0;9.8964,7.8264,0;5.5,1.8511,0;8.9919,5.7111,0;
Duplicates	CHEMBL5193181
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193181.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193181.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193181.sdf