CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186073 (2527899)

Formula C₂₅H₂₆N₄O₂

MW 414.51

InChIKey XXZKQBKWODYKQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.2237

PSA 63.27

MR 124.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.58551

PM7_Total_Energy_ev -4755.35301

PM7_Electronic_Energy_ev -44930.6257

PM7_Dipole_Debye 3.14136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 393.12

PM7_COSMO_Volue_cubic_ang 502.63

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.12

PM7_Electronigativity_ev 4.12

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.1060049627791564

OPENEYE_Name 4-[4-[2-(5-benzyloxy-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

SMILES c1ccc(cc1)COc2ccc3c(c2)c(c[nH]3)CCc4ccnc(n4)N5CCOCC5

Canonical_SMILES O1CCN(CC1)c1nccc(n1)CCc1c[nH]c2c1cc(OCc1ccccc1)cc2

InChI 1/C25H26N4O2/c1-2-4-19(5-3-1)18-31-22-8-9-24-23(16-22)20(17-27-24)6-7-21-10-11-26-25(28-21)29-12-14-30-15-13-29/h1-5,8-11,16-17,27H,6-7,12-15,18H2

InChI_3D 1S/C25H26N4O2/c1-2-4-19(5-3-1)18-31-22-8-9-24-23(16-22)20(17-27-24)6-7-21-10-11-26-25(28-21)29-12-14-30-15-13-29/h1-5,8-11,16-17,27H,6-7,12-15,18H2

AuxInfo 1/0/N:1,2,3,4,5,23,25,7,6,8,10,19,20,21,22,9,11,24,13,14,17,16,12,15,18,26,28,27,29,30,31/E:(2,3)(4,5)(12,13)(14,15)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;;s9;d4s5;d11s12;s6d12;s7d9;s8;;;;s19;s20;s14;s13;s17s23;s10d18;d17s18;s11s15;s18s19s20;s21s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;0,1.0058,0;4.5994,-3.371,0;.868,-.4978,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;-.8624,-2.5012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;3.26,-4.8629,0;2.8977,-6.5552,0;1.6118,-5.3904,0;2.2229,-7.3002,0;.937,-6.1355,0;3.0028,-1.2636,0;-.8639,-1.5013,0;3.3117,-2.2146,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;1.2391,-7.0941,0;-.8653,-.5013,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9989,0;.8677,-.9978,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3394,-6.3209,0;3.2048,-6.9498,0;1.1888,-5.1238,0;1.8013,-4.9278,0;2.6467,-7.5656,0;2.0361,-7.764,0;.4939,-6.3672,0;.6311,-5.74,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates CHEMBL5186073

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186073.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186073.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186073.sdf

Formula	C₂₅H₂₆N₄O₂
MW	414.51
InChIKey	XXZKQBKWODYKQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.2237
PSA	63.27
MR	124.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.58551
PM7_Total_Energy_ev	-4755.35301
PM7_Electronic_Energy_ev	-44930.6257
PM7_Dipole_Debye	3.14136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	393.12
PM7_COSMO_Volue_cubic_ang	502.63
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.12
PM7_Electronigativity_ev	4.12
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.1060049627791564
OPENEYE_Name	4-[4-[2-(5-benzyloxy-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
SMILES	c1ccc(cc1)COc2ccc3c(c2)c(c[nH]3)CCc4ccnc(n4)N5CCOCC5
Canonical_SMILES	O1CCN(CC1)c1nccc(n1)CCc1c[nH]c2c1cc(OCc1ccccc1)cc2
InChI	1/C25H26N4O2/c1-2-4-19(5-3-1)18-31-22-8-9-24-23(16-22)20(17-27-24)6-7-21-10-11-26-25(28-21)29-12-14-30-15-13-29/h1-5,8-11,16-17,27H,6-7,12-15,18H2
InChI_3D	1S/C25H26N4O2/c1-2-4-19(5-3-1)18-31-22-8-9-24-23(16-22)20(17-27-24)6-7-21-10-11-26-25(28-21)29-12-14-30-15-13-29/h1-5,8-11,16-17,27H,6-7,12-15,18H2
AuxInfo	1/0/N:1,2,3,4,5,23,25,7,6,8,10,19,20,21,22,9,11,24,13,14,17,16,12,15,18,26,28,27,29,30,31/E:(2,3)(4,5)(12,13)(14,15)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;;s9;d4s5;d11s12;s6d12;s7d9;s8;;;;s19;s20;s14;s13;s17s23;s10d18;d17s18;s11s15;s18s19s20;s21s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;0,1.0058,0;4.5994,-3.371,0;.868,-.4978,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;-.8624,-2.5012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;3.26,-4.8629,0;2.8977,-6.5552,0;1.6118,-5.3904,0;2.2229,-7.3002,0;.937,-6.1355,0;3.0028,-1.2636,0;-.8639,-1.5013,0;3.3117,-2.2146,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;1.2391,-7.0941,0;-.8653,-.5013,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9989,0;.8677,-.9978,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3394,-6.3209,0;3.2048,-6.9498,0;1.1888,-5.1238,0;1.8013,-4.9278,0;2.6467,-7.5656,0;2.0361,-7.764,0;.4939,-6.3672,0;.6311,-5.74,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186073
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186073.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186073.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186073.sdf