CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189769 (2531886)

Formula C₂₅H₂₇N₃O₇S

MW 513.56

InChIKey KMTQIUYZKFIUIV-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.37

logP 4.5351

PSA 164.32

MR 134.172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.64847

PM7_Total_Energy_ev -6234.81822

PM7_Electronic_Energy_ev -52570.20455

PM7_Dipole_Debye 11.33909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 519.03

PM7_COSMO_Volue_cubic_ang 590.92

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.514414535666218

OPENEYE_Name 6-(hydroxyamino)-6-oxo-~{N}-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]hexanamide

SMILES c1cc(ccc1c2nc(cs2)C(=O)c3cc(c(c(c3)OC)OC)OC)NC(=O)CCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCC(=O)Nc1ccc(cc1)c1scc(n1)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C25H27N3O7S/c1-33-19-12-16(13-20(34-2)24(19)35-3)23(31)18-14-36-25(27-18)15-8-10-17(11-9-15)26-21(29)6-4-5-7-22(30)28-32/h8-14,32H,4-7H2,1-3H3,(H,26,29)(H,28,30)/f/h26,28H

InChI_3D 1S/C25H27N3O7S/c1-33-19-12-16(13-20(34-2)24(19)35-3)23(31)18-14-36-25(27-18)15-8-10-17(11-9-15)26-21(29)6-4-5-7-22(30)28-32/h8-14,32H,4-7H2,1-3H3,(H,26,29)(H,28,30)

AuxInfo 1/1/N:19,20,21,24,25,22,23,1,2,3,4,5,6,7,8,9,10,14,11,12,17,18,16,13,15,27,26,28,30,31,29,32,33,34,35,36/E:(1,2)(8,9)(10,11)(12,13)(19,20)(33,34)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5;d6;d11s12;d7;s8;s9s14;;;;;;s17;s18;s22;s23s24;s14d15;s10s17;s18;d16;d17;d18;s28;s11s19;s12s20;s13s21;s7s15;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s32;/rC:2.4709,2.2382,0;3.0049,.5874,0;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;-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;10.0954,4.7028,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;6.2895,3.4717,0;9.1439,4.395,0;7.241,3.7795,0;8.1925,4.0873,0;1.0014,0,0;5.1289,2.1861,0;10.3046,5.6806,0;-.1833,-1.7223,0;4.5958,3.8341,0;10.8377,4.0326,0;11.2561,5.9884,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;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;6.1357,3.9475,0;6.4434,2.996,0;9.2978,3.9193,0;8.9901,4.8707,0;7.0871,4.2552,0;7.3949,3.3038,0;8.3463,3.6115,0;8.0386,4.563,0;5.5,1.8511,0;9.9335,6.0157,0;11.3607,6.4773,0;

Duplicates CHEMBL5189769

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189769.sdf

Formula	C₂₅H₂₇N₃O₇S
MW	513.56
InChIKey	KMTQIUYZKFIUIV-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.37
logP	4.5351
PSA	164.32
MR	134.172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.64847
PM7_Total_Energy_ev	-6234.81822
PM7_Electronic_Energy_ev	-52570.20455
PM7_Dipole_Debye	11.33909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	519.03
PM7_COSMO_Volue_cubic_ang	590.92
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.514414535666218
OPENEYE_Name	6-(hydroxyamino)-6-oxo-~{N}-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]hexanamide
SMILES	c1cc(ccc1c2nc(cs2)C(=O)c3cc(c(c(c3)OC)OC)OC)NC(=O)CCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCC(=O)Nc1ccc(cc1)c1scc(n1)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C25H27N3O7S/c1-33-19-12-16(13-20(34-2)24(19)35-3)23(31)18-14-36-25(27-18)15-8-10-17(11-9-15)26-21(29)6-4-5-7-22(30)28-32/h8-14,32H,4-7H2,1-3H3,(H,26,29)(H,28,30)/f/h26,28H
InChI_3D	1S/C25H27N3O7S/c1-33-19-12-16(13-20(34-2)24(19)35-3)23(31)18-14-36-25(27-18)15-8-10-17(11-9-15)26-21(29)6-4-5-7-22(30)28-32/h8-14,32H,4-7H2,1-3H3,(H,26,29)(H,28,30)
AuxInfo	1/1/N:19,20,21,24,25,22,23,1,2,3,4,5,6,7,8,9,10,14,11,12,17,18,16,13,15,27,26,28,30,31,29,32,33,34,35,36/E:(1,2)(8,9)(10,11)(12,13)(19,20)(33,34)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5;d6;d11s12;d7;s8;s9s14;;;;;;s17;s18;s22;s23s24;s14d15;s10s17;s18;d16;d17;d18;s28;s11s19;s12s20;s13s21;s7s15;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s32;/rC:2.4709,2.2382,0;3.0049,.5874,0;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;-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;10.0954,4.7028,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;6.2895,3.4717,0;9.1439,4.395,0;7.241,3.7795,0;8.1925,4.0873,0;1.0014,0,0;5.1289,2.1861,0;10.3046,5.6806,0;-.1833,-1.7223,0;4.5958,3.8341,0;10.8377,4.0326,0;11.2561,5.9884,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;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;6.1357,3.9475,0;6.4434,2.996,0;9.2978,3.9193,0;8.9901,4.8707,0;7.0871,4.2552,0;7.3949,3.3038,0;8.3463,3.6115,0;8.0386,4.563,0;5.5,1.8511,0;9.9335,6.0157,0;11.3607,6.4773,0;
Duplicates	CHEMBL5189769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189769.sdf