CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188491 (2530481)

Formula C₃₂H₃₅N₃O₆S

MW 589.71

InChIKey UUOFTHKMGQZTCU-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.12

logP 7.2713

PSA 150.24

MR 165.666

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.74804

PM7_Total_Energy_ev -6908.17873

PM7_Electronic_Energy_ev -61909.15275

PM7_Dipole_Debye 9.17525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 619.39

PM7_COSMO_Volue_cubic_ang 705.62

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 3.3443517388865516

OPENEYE_Name ~{N}-(2-aminophenyl)-7-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenoxy]heptanamide

SMILES c1ccc(c(c1)N)NC(=O)CCCCCCOc2ccc(cc2)c3nc(cs3)C(=O)c4cc(c(c(c4)OC)OC)OC

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

InChI 1/C32H35N3O6S/c1-38-27-18-22(19-28(39-2)31(27)40-3)30(37)26-20-42-32(35-26)21-13-15-23(16-14-21)41-17-9-5-4-6-12-29(36)34-25-11-8-7-10-24(25)33/h7-8,10-11,13-16,18-20H,4-6,9,12,17,33H2,1-3H3,(H,34,36)/f/h34H

InChI_3D 1S/C32H35N3O6S/c1-38-27-18-22(19-28(39-2)31(27)40-3)30(37)26-20-42-32(35-26)21-13-15-23(16-14-21)41-17-9-5-4-6-12-29(36)34-25-11-8-7-10-24(25)33/h7-8,10-11,13-16,18-20H,4-6,9,12,17,33H2,1-3H3,(H,34,36)

AuxInfo 1/1/N:24,25,26,29,30,28,1,2,31,5,6,27,3,4,7,8,32,9,10,11,12,13,16,14,15,20,17,18,23,22,19,21,34,35,33,37,36,38,39,40,41,42/E:(1,2)(13,14)(15,16)(18,19)(27,28)(38,39)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;d5;d6s14;s7d8;s9;d10;d17s18;d11;s12;s13s20;;;;;s23;s27;s28;s29;s30;s31;s20d21;s14;s15s23;d22;d23;s17s24;s18s25;s19s26;s16s32;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s34;s35;/rC:6.4809,12.6451,0;7.2251,11.9771,0;2.4709,2.2382,0;3.0049,.5874,0;5.5285,12.3401,0;7.0148,10.9942,0;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;5.3182,11.3572,0;6.0603,10.6792,0;4.1774,1.8784,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;-.5889,-.8082,0;6.5933,9.0312,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;6.3841,8.0533,0;6.1749,7.0755,0;5.9657,6.0976,0;5.7565,5.1197,0;5.5473,4.1419,0;5.3381,3.164,0;1.0014,0,0;4.3658,11.0522,0;5.8511,9.7013,0;-.1833,-1.7223,0;7.5448,9.339,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;5.1289,2.1861,0;.5007,1.5426,0;6.5855,13.134,0;7.7006,12.1317,0;2.0993,2.5727,0;2.8996,.0986,0;5.1578,12.6757,0;7.3869,10.6602,0;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;6.8731,7.9487,0;5.8952,8.1579,0;6.6638,6.9709,0;5.686,7.1801,0;6.4546,5.993,0;5.4768,6.2022,0;6.2454,5.0151,0;5.2676,5.2243,0;6.0362,4.0373,0;5.0583,4.2465,0;5.827,3.0594,0;4.8491,3.2686,0;4.2598,10.5636,0;3.9957,11.3884,0;5.3753,9.5475,0;

Duplicates CHEMBL5188491

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188491.sdf

Formula	C₃₂H₃₅N₃O₆S
MW	589.71
InChIKey	UUOFTHKMGQZTCU-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.12
logP	7.2713
PSA	150.24
MR	165.666
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.74804
PM7_Total_Energy_ev	-6908.17873
PM7_Electronic_Energy_ev	-61909.15275
PM7_Dipole_Debye	9.17525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	619.39
PM7_COSMO_Volue_cubic_ang	705.62
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	3.3443517388865516
OPENEYE_Name	~{N}-(2-aminophenyl)-7-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenoxy]heptanamide
SMILES	c1ccc(c(c1)N)NC(=O)CCCCCCOc2ccc(cc2)c3nc(cs3)C(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1csc(n1)c1ccc(cc1)OCCCCCCC(=O)Nc1ccccc1N
InChI	1/C32H35N3O6S/c1-38-27-18-22(19-28(39-2)31(27)40-3)30(37)26-20-42-32(35-26)21-13-15-23(16-14-21)41-17-9-5-4-6-12-29(36)34-25-11-8-7-10-24(25)33/h7-8,10-11,13-16,18-20H,4-6,9,12,17,33H2,1-3H3,(H,34,36)/f/h34H
InChI_3D	1S/C32H35N3O6S/c1-38-27-18-22(19-28(39-2)31(27)40-3)30(37)26-20-42-32(35-26)21-13-15-23(16-14-21)41-17-9-5-4-6-12-29(36)34-25-11-8-7-10-24(25)33/h7-8,10-11,13-16,18-20H,4-6,9,12,17,33H2,1-3H3,(H,34,36)
AuxInfo	1/1/N:24,25,26,29,30,28,1,2,31,5,6,27,3,4,7,8,32,9,10,11,12,13,16,14,15,20,17,18,23,22,19,21,34,35,33,37,36,38,39,40,41,42/E:(1,2)(13,14)(15,16)(18,19)(27,28)(38,39)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;d5;d6s14;s7d8;s9;d10;d17s18;d11;s12;s13s20;;;;;s23;s27;s28;s29;s30;s31;s20d21;s14;s15s23;d22;d23;s17s24;s18s25;s19s26;s16s32;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s34;s35;/rC:6.4809,12.6451,0;7.2251,11.9771,0;2.4709,2.2382,0;3.0049,.5874,0;5.5285,12.3401,0;7.0148,10.9942,0;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;5.3182,11.3572,0;6.0603,10.6792,0;4.1774,1.8784,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;-.5889,-.8082,0;6.5933,9.0312,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;6.3841,8.0533,0;6.1749,7.0755,0;5.9657,6.0976,0;5.7565,5.1197,0;5.5473,4.1419,0;5.3381,3.164,0;1.0014,0,0;4.3658,11.0522,0;5.8511,9.7013,0;-.1833,-1.7223,0;7.5448,9.339,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;5.1289,2.1861,0;.5007,1.5426,0;6.5855,13.134,0;7.7006,12.1317,0;2.0993,2.5727,0;2.8996,.0986,0;5.1578,12.6757,0;7.3869,10.6602,0;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;6.8731,7.9487,0;5.8952,8.1579,0;6.6638,6.9709,0;5.686,7.1801,0;6.4546,5.993,0;5.4768,6.2022,0;6.2454,5.0151,0;5.2676,5.2243,0;6.0362,4.0373,0;5.0583,4.2465,0;5.827,3.0594,0;4.8491,3.2686,0;4.2598,10.5636,0;3.9957,11.3884,0;5.3753,9.5475,0;
Duplicates	CHEMBL5188491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188491.sdf