CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186885_p7 (2528768)

Formula C₂₂H₂₂N₃O₄

MW 392.43

InChIKey VFQAQTGJUGXELL-ZFWBLXKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.3119

PSA 70.01

MR 110.79

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.85036

PM7_Total_Energy_ev -4729.57721

PM7_Electronic_Energy_ev -38661.41991

PM7_Dipole_Debye 7.666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.708

PM7_LUMO_Energy_ev -4.865

PM7_COSMO_Area_square_ang 406.36

PM7_COSMO_Volue_cubic_ang 458.32

PM7_Electron_Affinity_ev 4.865

PM7_Ionization_Energy_ev 11.708

PM7_Energy_Gap_ev 6.843

PM7_Global_Hardness_ev 3.4215

PM7_Global_Softness_ev 0.29226947245360224

PM7_Chemical_Potential_ev -8.2865

PM7_Electronigativity_ev 8.2865

PM7_Back_Donation_Energy_ev -0.855375

PM7_Electrophilicity_ev 10.03449981733158

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

SMILES c1cc(ccc1c2cn3c([nH+]2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cn2c([nH]1)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/p+1/fC22H22N3O4/h24H/q+1

InChI_3D 1S/C22H22N3O4/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/h5-13,24H,1-4H3

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;2.8483,-1.7939,0;

Duplicates CHEMBL5186885_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p7.sdf

Formula	C₂₂H₂₂N₃O₄
MW	392.43
InChIKey	VFQAQTGJUGXELL-ZFWBLXKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.3119
PSA	70.01
MR	110.79
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.85036
PM7_Total_Energy_ev	-4729.57721
PM7_Electronic_Energy_ev	-38661.41991
PM7_Dipole_Debye	7.666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.708
PM7_LUMO_Energy_ev	-4.865
PM7_COSMO_Area_square_ang	406.36
PM7_COSMO_Volue_cubic_ang	458.32
PM7_Electron_Affinity_ev	4.865
PM7_Ionization_Energy_ev	11.708
PM7_Energy_Gap_ev	6.843
PM7_Global_Hardness_ev	3.4215
PM7_Global_Softness_ev	0.29226947245360224
PM7_Chemical_Potential_ev	-8.2865
PM7_Electronigativity_ev	8.2865
PM7_Back_Donation_Energy_ev	-0.855375
PM7_Electrophilicity_ev	10.03449981733158
OPENEYE_Name	2-(4-methoxyphenyl)-8-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazin-1-ium
SMILES	c1cc(ccc1c2cn3c([nH+]2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cn2c([nH]1)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/p+1/fC22H22N3O4/h24H/q+1
InChI_3D	1S/C22H22N3O4/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/h5-13,24H,1-4H3
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;2.8483,-1.7939,0;
Duplicates	CHEMBL5186885_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186885_p7.sdf