CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186683_p0 (2528552)

Formula C₂₂H₂₁N₃O₃

MW 375.43

InChIKey SFOULTOXUOSZBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.3975

PSA 57.88

MR 108.301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.88231

PM7_Total_Energy_ev -4427.41354

PM7_Electronic_Energy_ev -35988.0193

PM7_Dipole_Debye 2.46438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 393.81

PM7_COSMO_Volue_cubic_ang 445.9

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.2861645020232344

OPENEYE_Name 2-(p-tolyl)-8-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazine

SMILES c1cc(ccc1c2cn3c(n2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)C

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nccn2c1nc(c2)c1ccc(cc1)C

InChI 1/C22H21N3O3/c1-14-5-7-15(8-6-14)17-13-25-10-9-23-20(22(25)24-17)16-11-18(26-2)21(28-4)19(12-16)27-3/h5-13H,1-4H3

InChI_3D 1S/C22H21N3O3/c1-14-5-7-15(8-6-14)17-13-25-10-9-23-20(22(25)24-17)16-11-18(26-2)21(28-4)19(12-16)27-3/h5-13H,1-4H3

AuxInfo 1/0/N:19,20,21,22,3,4,1,2,16,17,5,6,7,10,8,9,14,11,12,18,13,15,24,23,25,26,27,28/E:(2,3)(5,6)(7,8)(11,12)(18,19)(26,27)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5;d6;d11s12;d7s8;;;d16;s9s15;s10;;;;s14d15;s16d18;s7s15s17;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;1.7347,-3.0017,0;-.0003,-3.0007,0;2.6938,.311,0;4.2858,-.5035,0;.8674,-2.5037,0;6.2962,-.5034,0;1.7341,-4.0069,0;-.0009,-4.0059,0;.8663,-4.5141,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;7.2962,-.5034,0;3.4661,-4.0028,0;-.8722,-5.5029,0;1.7315,-6.0146,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;2.6013,-4.5048,0;-.8687,-4.5029,0;.8657,-5.5141,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.1674,-2.7513,0;-.4329,-2.7498,0;2.8483,.7865,0;-.4337,.2487,0;.868,1.0079,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;3.2151,-3.5703,0;3.8986,-3.7517,0;3.7172,-4.4352,0;-.3722,-5.5046,0;-1.3722,-5.5011,0;-.874,-6.0029,0;1.9817,-5.5817,0;1.4812,-6.4475,0;2.1644,-6.2648,0;

Duplicates CHEMBL5186683_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186683_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186683_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186683_p0.sdf

Formula	C₂₂H₂₁N₃O₃
MW	375.43
InChIKey	SFOULTOXUOSZBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.3975
PSA	57.88
MR	108.301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.88231
PM7_Total_Energy_ev	-4427.41354
PM7_Electronic_Energy_ev	-35988.0193
PM7_Dipole_Debye	2.46438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	393.81
PM7_COSMO_Volue_cubic_ang	445.9
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.2861645020232344
OPENEYE_Name	2-(p-tolyl)-8-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazine
SMILES	c1cc(ccc1c2cn3c(n2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nccn2c1nc(c2)c1ccc(cc1)C
InChI	1/C22H21N3O3/c1-14-5-7-15(8-6-14)17-13-25-10-9-23-20(22(25)24-17)16-11-18(26-2)21(28-4)19(12-16)27-3/h5-13H,1-4H3
InChI_3D	1S/C22H21N3O3/c1-14-5-7-15(8-6-14)17-13-25-10-9-23-20(22(25)24-17)16-11-18(26-2)21(28-4)19(12-16)27-3/h5-13H,1-4H3
AuxInfo	1/0/N:19,20,21,22,3,4,1,2,16,17,5,6,7,10,8,9,14,11,12,18,13,15,24,23,25,26,27,28/E:(2,3)(5,6)(7,8)(11,12)(18,19)(26,27)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5;d6;d11s12;d7s8;;;d16;s9s15;s10;;;;s14d15;s16d18;s7s15s17;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;1.7347,-3.0017,0;-.0003,-3.0007,0;2.6938,.311,0;4.2858,-.5035,0;.8674,-2.5037,0;6.2962,-.5034,0;1.7341,-4.0069,0;-.0009,-4.0059,0;.8663,-4.5141,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;7.2962,-.5034,0;3.4661,-4.0028,0;-.8722,-5.5029,0;1.7315,-6.0146,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;2.6013,-4.5048,0;-.8687,-4.5029,0;.8657,-5.5141,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.1674,-2.7513,0;-.4329,-2.7498,0;2.8483,.7865,0;-.4337,.2487,0;.868,1.0079,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;3.2151,-3.5703,0;3.8986,-3.7517,0;3.7172,-4.4352,0;-.3722,-5.5046,0;-1.3722,-5.5011,0;-.874,-6.0029,0;1.9817,-5.5817,0;1.4812,-6.4475,0;2.1644,-6.2648,0;
Duplicates	CHEMBL5186683_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186683_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186683_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186683_p0.sdf