CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107416 (7911)

Formula C₁₉H₂₀N₂O₄S

MW 372.44

InChIKey RMMPIHBMKPNINY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.6749

PSA 104.07

MR 103.358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.06755

PM7_Total_Energy_ev -4331.68881

PM7_Electronic_Energy_ev -34716.11254

PM7_Dipole_Debye 4.83346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.156

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 368.5

PM7_COSMO_Volue_cubic_ang 433.08

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 8.156

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 2.816524741913283

OPENEYE_Name 2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)thiazol-5-yl]aniline

SMILES c1cc(c(cc1c2c(ncs2)c3cc(c(c(c3)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1ncsc1c1ccc(c(c1)N)OC

InChI 1/C19H20N2O4S/c1-22-14-6-5-11(7-13(14)20)19-17(21-10-26-19)12-8-15(23-2)18(25-4)16(9-12)24-3/h5-10H,20H2,1-4H3

InChI_3D 1S/C19H20N2O4S/c1-22-14-6-5-11(7-13(14)20)19-17(21-10-26-19)12-8-15(23-2)18(25-4)16(9-12)24-3/h5-10H,20H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,21,20,22,23,24,25,26/E:(2,3)(8,9)(15,16)(23,24)/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s3;s2d9;s4;d5;d11s12;s8;s7d14;;;;;d6s14;s9;s10s16;s11s17;s12s18;s13s19;s6s15;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;/rC:-2.712,.8204,0;-3.6681,1.1307,0;-2.1765,2.4707,0;-.1807,-1.7212,0;-1.583,-.6995,0;1.3131,.9519,0;-1.9711,1.492,0;-.5889,-.8082,0;-3.1326,2.781,0;-3.8833,2.1125,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-1.7727,-2.4331,0;;-.3065,.9519,0;-5.5774,1.7518,0;.6303,-3.5494,0;-3.7602,-2.2097,0;-1.956,-4.1554,0;1.0014,0,0;-3.338,3.7597,0;-4.8345,2.4212,0;-.3644,-3.4465,0;-3.1689,-1.4032,0;-2.3616,-3.2414,0;.5007,1.5426,0;-2.6072,.3316,0;-4.0386,.7949,0;-1.8046,2.8049,0;.3166,-1.7734,0;-1.7851,-.2422,0;1.7888,1.1058,0;-5.9121,2.1232,0;-5.2427,1.3803,0;-5.9488,1.4171,0;.5789,-4.0468,0;.6818,-3.0521,0;1.1277,-3.6009,0;-3.3569,-2.5053,0;-4.1634,-1.914,0;-4.0558,-2.6129,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-1.499,-3.9527,0;-2.9656,4.0933,0;-3.8132,3.9154,0;

Duplicates CHEMBL107416

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107416.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107416.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107416.sdf

Formula	C₁₉H₂₀N₂O₄S
MW	372.44
InChIKey	RMMPIHBMKPNINY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.6749
PSA	104.07
MR	103.358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.06755
PM7_Total_Energy_ev	-4331.68881
PM7_Electronic_Energy_ev	-34716.11254
PM7_Dipole_Debye	4.83346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.156
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	368.5
PM7_COSMO_Volue_cubic_ang	433.08
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	8.156
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	2.816524741913283
OPENEYE_Name	2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)thiazol-5-yl]aniline
SMILES	c1cc(c(cc1c2c(ncs2)c3cc(c(c(c3)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1ncsc1c1ccc(c(c1)N)OC
InChI	1/C19H20N2O4S/c1-22-14-6-5-11(7-13(14)20)19-17(21-10-26-19)12-8-15(23-2)18(25-4)16(9-12)24-3/h5-10H,20H2,1-4H3
InChI_3D	1S/C19H20N2O4S/c1-22-14-6-5-11(7-13(14)20)19-17(21-10-26-19)12-8-15(23-2)18(25-4)16(9-12)24-3/h5-10H,20H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,21,20,22,23,24,25,26/E:(2,3)(8,9)(15,16)(23,24)/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s3;s2d9;s4;d5;d11s12;s8;s7d14;;;;;d6s14;s9;s10s16;s11s17;s12s18;s13s19;s6s15;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;/rC:-2.712,.8204,0;-3.6681,1.1307,0;-2.1765,2.4707,0;-.1807,-1.7212,0;-1.583,-.6995,0;1.3131,.9519,0;-1.9711,1.492,0;-.5889,-.8082,0;-3.1326,2.781,0;-3.8833,2.1125,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-1.7727,-2.4331,0;;-.3065,.9519,0;-5.5774,1.7518,0;.6303,-3.5494,0;-3.7602,-2.2097,0;-1.956,-4.1554,0;1.0014,0,0;-3.338,3.7597,0;-4.8345,2.4212,0;-.3644,-3.4465,0;-3.1689,-1.4032,0;-2.3616,-3.2414,0;.5007,1.5426,0;-2.6072,.3316,0;-4.0386,.7949,0;-1.8046,2.8049,0;.3166,-1.7734,0;-1.7851,-.2422,0;1.7888,1.1058,0;-5.9121,2.1232,0;-5.2427,1.3803,0;-5.9488,1.4171,0;.5789,-4.0468,0;.6818,-3.0521,0;1.1277,-3.6009,0;-3.3569,-2.5053,0;-4.1634,-1.914,0;-4.0558,-2.6129,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-1.499,-3.9527,0;-2.9656,4.0933,0;-3.8132,3.9154,0;
Duplicates	CHEMBL107416
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107416.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107416.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107416.sdf