CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186885_p0 (2528767)

Formula C₂₂H₂₁N₃O₄

MW 391.43

InChIKey VFQAQTGJUGXELL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

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 3.86

logP 4.0977

PSA 67.11

MR 109.827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.70097

PM7_Total_Energy_ev -4722.19638

PM7_Electronic_Energy_ev -38197.89837

PM7_Dipole_Debye 3.78655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 404.41

PM7_COSMO_Volue_cubic_ang 458.63

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.230251536816785

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

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

Canonical_SMILES COc1ccc(cc1)c1cn2c(n1)c(ncc2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C22H21N3O4/c1-26-16-7-5-14(6-8-16)17-13-25-10-9-23-20(22(25)24-17)15-11-18(27-2)21(29-4)19(12-15)28-3/h5-13H,1-4H3

InChI_3D 1S/C22H21N3O4/c1-26-16-7-5-14(6-8-16)17-13-25-10-9-23-20(22(25)24-17)15-11-18(27-2)21(29-4)19(12-15)28-3/h5-13H,1-4H3

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,16,17,5,6,7,8,9,10,14,11,12,18,13,15,24,23,25,26,27,28,29/E:(2,3)(5,6)(7,8)(11,12)(18,19)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5;d6;d11s12;d7s8;;;d16;s9s15;;;;;s14d15;s16d18;s7s15s17;s10s19;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;7.7963,-1.3694,0;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;7.2962,-.5034,0;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;8.2292,-1.1193,0;7.3633,-1.6194,0;8.0463,-1.8024,0;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 CHEMBL5186885_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p0.sdf

Formula	C₂₂H₂₁N₃O₄
MW	391.43
InChIKey	VFQAQTGJUGXELL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
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	3.86
logP	4.0977
PSA	67.11
MR	109.827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.70097
PM7_Total_Energy_ev	-4722.19638
PM7_Electronic_Energy_ev	-38197.89837
PM7_Dipole_Debye	3.78655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	404.41
PM7_COSMO_Volue_cubic_ang	458.63
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.230251536816785
OPENEYE_Name	2-(4-methoxyphenyl)-8-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazine
SMILES	c1cc(ccc1c2cn3c(n2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cn2c(n1)c(ncc2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C22H21N3O4/c1-26-16-7-5-14(6-8-16)17-13-25-10-9-23-20(22(25)24-17)15-11-18(27-2)21(29-4)19(12-15)28-3/h5-13H,1-4H3
InChI_3D	1S/C22H21N3O4/c1-26-16-7-5-14(6-8-16)17-13-25-10-9-23-20(22(25)24-17)15-11-18(27-2)21(29-4)19(12-15)28-3/h5-13H,1-4H3
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,16,17,5,6,7,8,9,10,14,11,12,18,13,15,24,23,25,26,27,28,29/E:(2,3)(5,6)(7,8)(11,12)(18,19)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5;d6;d11s12;d7s8;;;d16;s9s15;;;;;s14d15;s16d18;s7s15s17;s10s19;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;7.7963,-1.3694,0;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;7.2962,-.5034,0;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;8.2292,-1.1193,0;7.3633,-1.6194,0;8.0463,-1.8024,0;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	CHEMBL5186885_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p0.sdf