CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193588 (2536097)

Formula C₂₄H₂₆N₂O₅S

MW 454.54

InChIKey CXYVYIBATAZISJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.7578

PSA 98.36

MR 122.454

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.22041

PM7_Total_Energy_ev -5322.36462

PM7_Electronic_Energy_ev -44797.89988

PM7_Dipole_Debye 4.19231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 464.63

PM7_COSMO_Volue_cubic_ang 540.28

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.0581789843647353

OPENEYE_Name ~{N}-isobutyl-~{N}-[[2-[(4-methoxyphenoxy)methyl]thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N(Cc3csc(n3)COc4ccc(cc4)OC)CC(C)C)OCO2

Canonical_SMILES COc1ccc(cc1)OCc1scc(n1)CN(C(=O)c1ccc2c(c1)OCO2)CC(C)C

InChI 1/C24H26N2O5S/c1-16(2)11-26(24(27)17-4-9-21-22(10-17)31-15-30-21)12-18-14-32-23(25-18)13-29-20-7-5-19(28-3)6-8-20/h4-10,14,16H,11-13,15H2,1-3H3

InChI_3D 1S/C24H26N2O5S/c1-16(2)11-26(24(27)17-4-9-21-22(10-17)31-15-30-21)12-18-14-32-23(25-18)13-29-20-7-5-19(28-3)6-8-20/h4-10,14,16H,11-13,15H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,3,4,5,6,2,7,23,21,22,8,17,24,9,14,12,13,10,11,15,16,25,26,27,30,31,28,29,32/E:(1,2)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1d7;s2;s7d10;s3d4;s5d6;d8;;s9;;;;;s14;s15;;s18s19s23;s14d15;s16s21s23;d16;s10s17;s11s17;s12s20;s13s22;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-1.3961,-4.8649,0;-1.9847,-5.6804,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;-2.7979,-3.8404,0;-.3065,.9519,0;-1.8027,-3.945,0;-2.9839,-5.5667,0;-3.3911,-4.6455,0;5.4505,-.4499,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;-4.605,-5.7326,0;-3.0606,-.4104,0;-4.1609,-1.2989,0;7.1442,-.8123,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;.2222,-2.6364,0;-3.7343,-6.2383,0;-4.393,-4.748,0;6.1928,-1.12,0;3.216,1.5674,0;.5007,1.5426,0;-.8988,-4.9171,0;-1.7826,-6.1377,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-2.9997,-3.383,0;-.7821,1.1062,0;-4.8096,-6.1888,0;-5.0802,-5.5768,0;-3.5578,-.3575,0;-2.5634,-.4633,0;-3.0077,.0868,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;6.9904,-.3365,0;7.2981,-1.288,0;7.62,-.6584,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.2194,-1.902,0;

Duplicates CHEMBL5193588

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193588.sdf

Formula	C₂₄H₂₆N₂O₅S
MW	454.54
InChIKey	CXYVYIBATAZISJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.7578
PSA	98.36
MR	122.454
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.22041
PM7_Total_Energy_ev	-5322.36462
PM7_Electronic_Energy_ev	-44797.89988
PM7_Dipole_Debye	4.19231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	464.63
PM7_COSMO_Volue_cubic_ang	540.28
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.0581789843647353
OPENEYE_Name	~{N}-isobutyl-~{N}-[[2-[(4-methoxyphenoxy)methyl]thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N(Cc3csc(n3)COc4ccc(cc4)OC)CC(C)C)OCO2
Canonical_SMILES	COc1ccc(cc1)OCc1scc(n1)CN(C(=O)c1ccc2c(c1)OCO2)CC(C)C
InChI	1/C24H26N2O5S/c1-16(2)11-26(24(27)17-4-9-21-22(10-17)31-15-30-21)12-18-14-32-23(25-18)13-29-20-7-5-19(28-3)6-8-20/h4-10,14,16H,11-13,15H2,1-3H3
InChI_3D	1S/C24H26N2O5S/c1-16(2)11-26(24(27)17-4-9-21-22(10-17)31-15-30-21)12-18-14-32-23(25-18)13-29-20-7-5-19(28-3)6-8-20/h4-10,14,16H,11-13,15H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,3,4,5,6,2,7,23,21,22,8,17,24,9,14,12,13,10,11,15,16,25,26,27,30,31,28,29,32/E:(1,2)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1d7;s2;s7d10;s3d4;s5d6;d8;;s9;;;;;s14;s15;;s18s19s23;s14d15;s16s21s23;d16;s10s17;s11s17;s12s20;s13s22;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-1.3961,-4.8649,0;-1.9847,-5.6804,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;-2.7979,-3.8404,0;-.3065,.9519,0;-1.8027,-3.945,0;-2.9839,-5.5667,0;-3.3911,-4.6455,0;5.4505,-.4499,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;-4.605,-5.7326,0;-3.0606,-.4104,0;-4.1609,-1.2989,0;7.1442,-.8123,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;.2222,-2.6364,0;-3.7343,-6.2383,0;-4.393,-4.748,0;6.1928,-1.12,0;3.216,1.5674,0;.5007,1.5426,0;-.8988,-4.9171,0;-1.7826,-6.1377,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-2.9997,-3.383,0;-.7821,1.1062,0;-4.8096,-6.1888,0;-5.0802,-5.5768,0;-3.5578,-.3575,0;-2.5634,-.4633,0;-3.0077,.0868,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;6.9904,-.3365,0;7.2981,-1.288,0;7.62,-.6584,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.2194,-1.902,0;
Duplicates	CHEMBL5193588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193588.sdf