CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195251_p0 (2537946)

Formula C₂₂H₂₂N₄O₄

MW 406.44

InChIKey UTSCSVWFCSXOLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.2611

PSA 93.13

MR 114.231

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.72291

PM7_Total_Energy_ev -4921.96384

PM7_Electronic_Energy_ev -40853.32635

PM7_Dipole_Debye 1.7174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 415.08

PM7_COSMO_Volue_cubic_ang 475.48

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 3.2033805822498587

OPENEYE_Name 2-methoxy-5-[8-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]aniline

SMILES c1cc(c(cc1c2cn3c(n2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nccn2c1nc(c2)c1ccc(c(c1)N)OC

InChI 1/C22H22N4O4/c1-27-17-6-5-13(9-15(17)23)16-12-26-8-7-24-20(22(26)25-16)14-10-18(28-2)21(30-4)19(11-14)29-3/h5-12H,23H2,1-4H3

InChI_3D 1S/C22H22N4O4/c1-27-17-6-5-13(9-15(17)23)16-12-26-8-7-24-20(22(26)25-16)14-10-18(28-2)21(30-4)19(11-14)29-3/h5-12H,23H2,1-4H3

AuxInfo 1/0/N:19,20,21,22,1,2,16,17,3,4,5,6,7,8,9,14,10,11,12,18,13,15,26,24,23,25,27,28,29,30/E:(2,3)(10,11)(18,19)(28,29)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s3;s2d9;s4;d5;d11s12;d6s7;;;d16;s8s15;;;;;s14d15;s16d18;s6s15s17;s9;s10s19;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s26;/rC:4.7832,.364,0;5.7884,.364,0;4.7834,-1.371,0;1.7347,-3.0017,0;-.0003,-3.0007,0;2.6938,.311,0;4.2858,-.5035,0;.8674,-2.5037,0;5.7886,-1.371,0;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;6.6592,-2.889,0;7.2962,-.5034,0;2.6013,-4.5048,0;-.8687,-4.5029,0;.8657,-5.5141,0;4.5326,.7966,0;6.0371,.7978,0;4.5327,-1.8037,0;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;7.1592,-2.8905,0;6.4079,-3.3213,0;

Duplicates CHEMBL5195251_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p0.sdf

Formula	C₂₂H₂₂N₄O₄
MW	406.44
InChIKey	UTSCSVWFCSXOLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.2611
PSA	93.13
MR	114.231
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.72291
PM7_Total_Energy_ev	-4921.96384
PM7_Electronic_Energy_ev	-40853.32635
PM7_Dipole_Debye	1.7174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	415.08
PM7_COSMO_Volue_cubic_ang	475.48
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	3.2033805822498587
OPENEYE_Name	2-methoxy-5-[8-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]aniline
SMILES	c1cc(c(cc1c2cn3c(n2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nccn2c1nc(c2)c1ccc(c(c1)N)OC
InChI	1/C22H22N4O4/c1-27-17-6-5-13(9-15(17)23)16-12-26-8-7-24-20(22(26)25-16)14-10-18(28-2)21(30-4)19(11-14)29-3/h5-12H,23H2,1-4H3
InChI_3D	1S/C22H22N4O4/c1-27-17-6-5-13(9-15(17)23)16-12-26-8-7-24-20(22(26)25-16)14-10-18(28-2)21(30-4)19(11-14)29-3/h5-12H,23H2,1-4H3
AuxInfo	1/0/N:19,20,21,22,1,2,16,17,3,4,5,6,7,8,9,14,10,11,12,18,13,15,26,24,23,25,27,28,29,30/E:(2,3)(10,11)(18,19)(28,29)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s3;s2d9;s4;d5;d11s12;d6s7;;;d16;s8s15;;;;;s14d15;s16d18;s6s15s17;s9;s10s19;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s26;/rC:4.7832,.364,0;5.7884,.364,0;4.7834,-1.371,0;1.7347,-3.0017,0;-.0003,-3.0007,0;2.6938,.311,0;4.2858,-.5035,0;.8674,-2.5037,0;5.7886,-1.371,0;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;6.6592,-2.889,0;7.2962,-.5034,0;2.6013,-4.5048,0;-.8687,-4.5029,0;.8657,-5.5141,0;4.5326,.7966,0;6.0371,.7978,0;4.5327,-1.8037,0;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;7.1592,-2.8905,0;6.4079,-3.3213,0;
Duplicates	CHEMBL5195251_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p0.sdf