CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199527 (2542502)

Formula C₂₃H₂₄N₂O₇S

MW 472.51

InChIKey DQNFNAVAXBXPLV-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.1222

PSA 144.45

MR 121.545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.3883

PM7_Total_Energy_ev -5761.65422

PM7_Electronic_Energy_ev -47235.19934

PM7_Dipole_Debye 8.4256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 474.37

PM7_COSMO_Volue_cubic_ang 541.02

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 3.4323246447071325

OPENEYE_Name 4-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenoxy]butanehydroxamic acid

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

Canonical_SMILES ONC(=O)CCCOc1ccc(cc1)c1scc(n1)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C23H24N2O7S/c1-29-18-11-15(12-19(30-2)22(18)31-3)21(27)17-13-33-23(24-17)14-6-8-16(9-7-14)32-10-4-5-20(26)25-28/h6-9,11-13,28H,4-5,10H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H24N2O7S/c1-29-18-11-15(12-19(30-2)22(18)31-3)21(27)17-13-33-23(24-17)14-6-8-16(9-7-14)32-10-4-5-20(26)25-28/h6-9,11-13,28H,4-5,10H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:18,19,20,22,21,1,2,3,4,23,5,6,7,8,9,10,14,11,12,17,16,13,15,24,25,27,26,28,29,30,31,32,33/E:(1,2)(6,7)(8,9)(11,12)(18,19)(29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5;d6;d11s12;d7;s8;s9s14;;;;;s17;s21;s22;s14d15;s17;d16;d17;s25;s11s18;s12s19;s13s20;s10s23;s7s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s28;/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;5.9657,6.0976,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;5.7565,5.1197,0;5.5473,4.1419,0;5.3381,3.164,0;1.0014,0,0;5.2234,6.7677,0;-.1833,-1.7223,0;6.9172,6.4054,0;5.4327,7.7456,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;5.1289,2.1861,0;.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;6.2454,5.0151,0;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;4.7477,6.6138,0;5.0615,8.0806,0;

Duplicates CHEMBL5199527

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199527.sdf

Formula	C₂₃H₂₄N₂O₇S
MW	472.51
InChIKey	DQNFNAVAXBXPLV-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.1222
PSA	144.45
MR	121.545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.3883
PM7_Total_Energy_ev	-5761.65422
PM7_Electronic_Energy_ev	-47235.19934
PM7_Dipole_Debye	8.4256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	474.37
PM7_COSMO_Volue_cubic_ang	541.02
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	3.4323246447071325
OPENEYE_Name	4-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenoxy]butanehydroxamic acid
SMILES	c1cc(ccc1c2nc(cs2)C(=O)c3cc(c(c(c3)OC)OC)OC)OCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCOc1ccc(cc1)c1scc(n1)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C23H24N2O7S/c1-29-18-11-15(12-19(30-2)22(18)31-3)21(27)17-13-33-23(24-17)14-6-8-16(9-7-14)32-10-4-5-20(26)25-28/h6-9,11-13,28H,4-5,10H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H24N2O7S/c1-29-18-11-15(12-19(30-2)22(18)31-3)21(27)17-13-33-23(24-17)14-6-8-16(9-7-14)32-10-4-5-20(26)25-28/h6-9,11-13,28H,4-5,10H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:18,19,20,22,21,1,2,3,4,23,5,6,7,8,9,10,14,11,12,17,16,13,15,24,25,27,26,28,29,30,31,32,33/E:(1,2)(6,7)(8,9)(11,12)(18,19)(29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5;d6;d11s12;d7;s8;s9s14;;;;;s17;s21;s22;s14d15;s17;d16;d17;s25;s11s18;s12s19;s13s20;s10s23;s7s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s28;/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;5.9657,6.0976,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;5.7565,5.1197,0;5.5473,4.1419,0;5.3381,3.164,0;1.0014,0,0;5.2234,6.7677,0;-.1833,-1.7223,0;6.9172,6.4054,0;5.4327,7.7456,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;5.1289,2.1861,0;.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;6.2454,5.0151,0;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;4.7477,6.6138,0;5.0615,8.0806,0;
Duplicates	CHEMBL5199527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199527.sdf