CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186480_p0 (2528331)

Formula C₂₁H₂₂N₄O₃

MW 378.43

InChIKey CARGOCFGMJOVLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.4507

PSA 67.79

MR 113.096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.69412

PM7_Total_Energy_ev -4505.24653

PM7_Electronic_Energy_ev -34997.74752

PM7_Dipole_Debye 4.83792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 405.64

PM7_COSMO_Volue_cubic_ang 445.8

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.207889912954429

OPENEYE_Name 1-(4-methylpiperazin-1-yl)-2-[[6-(2-pyridyloxy)-2-quinolyl]oxy]ethanone

SMILES c1ccnc(c1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C(=O)COc1ccc2c(n1)ccc(c2)Oc1ccccn1

InChI 1/C21H22N4O3/c1-24-10-12-25(13-11-24)21(26)15-27-20-8-5-16-14-17(6-7-18(16)23-20)28-19-4-2-3-9-22-19/h2-9,14H,10-13,15H2,1H3

InChI_3D 1S/C21H22N4O3/c1-24-10-12-25(13-11-24)21(26)15-27-20-8-5-16-14-17(6-7-18(16)23-20)28-19-4-2-3-9-22-19/h2-9,14H,10-13,15H2,1H3

AuxInfo 1/0/N:20,1,2,6,3,5,4,7,9,18,19,16,17,8,21,10,12,11,13,14,15,22,23,25,24,26,28,27/E:(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;s2;s3s8;s4d10;s5d8;d6;s7;;;;s16;s17;;s15;d9s13;s11d14;s15s16s17;s18s19s20;d15;s12s13;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;/rC:-1.7337,-3.0026,0;-.8698,-3.5064,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-1.7351,-2.0026,0;3.4805,-.0073,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;4.3641,3.4967,0;5.2354,4.9921,0;6.0948,3.4851,0;6.1085,5.49,0;6.9679,3.983,0;7.8477,5.4833,0;4.3588,2.4968,0;.0089,-2,0;2.6125,1.5125,0;5.2328,3.9921,0;6.979,4.9879,0;3.5008,4.0014,0;-.8653,-.5013,0;4.3535,1.4968,0;-2.1671,-3.252,0;-.8713,-4.0064,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-2.1681,-1.7526,0;3.9121,-.2597,0;.8712,-.9993,0;.4333,-3.257,0;4.7427,4.907,0;5.0665,5.4627,0;6.4138,3.1001,0;5.7706,3.1044,0;5.7884,5.8741,0;6.4305,5.8726,0;7.4611,4.0653,0;7.1355,3.512,0;7.6,5.9176,0;8.0954,5.049,0;8.2821,5.731,0;4.8588,2.4941,0;3.8588,2.4994,0;

Duplicates CHEMBL5186480_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p0.sdf

Formula	C₂₁H₂₂N₄O₃
MW	378.43
InChIKey	CARGOCFGMJOVLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.4507
PSA	67.79
MR	113.096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.69412
PM7_Total_Energy_ev	-4505.24653
PM7_Electronic_Energy_ev	-34997.74752
PM7_Dipole_Debye	4.83792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	405.64
PM7_COSMO_Volue_cubic_ang	445.8
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.207889912954429
OPENEYE_Name	1-(4-methylpiperazin-1-yl)-2-[[6-(2-pyridyloxy)-2-quinolyl]oxy]ethanone
SMILES	c1ccnc(c1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C(=O)COc1ccc2c(n1)ccc(c2)Oc1ccccn1
InChI	1/C21H22N4O3/c1-24-10-12-25(13-11-24)21(26)15-27-20-8-5-16-14-17(6-7-18(16)23-20)28-19-4-2-3-9-22-19/h2-9,14H,10-13,15H2,1H3
InChI_3D	1S/C21H22N4O3/c1-24-10-12-25(13-11-24)21(26)15-27-20-8-5-16-14-17(6-7-18(16)23-20)28-19-4-2-3-9-22-19/h2-9,14H,10-13,15H2,1H3
AuxInfo	1/0/N:20,1,2,6,3,5,4,7,9,18,19,16,17,8,21,10,12,11,13,14,15,22,23,25,24,26,28,27/E:(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;s2;s3s8;s4d10;s5d8;d6;s7;;;;s16;s17;;s15;d9s13;s11d14;s15s16s17;s18s19s20;d15;s12s13;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;/rC:-1.7337,-3.0026,0;-.8698,-3.5064,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-1.7351,-2.0026,0;3.4805,-.0073,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;4.3641,3.4967,0;5.2354,4.9921,0;6.0948,3.4851,0;6.1085,5.49,0;6.9679,3.983,0;7.8477,5.4833,0;4.3588,2.4968,0;.0089,-2,0;2.6125,1.5125,0;5.2328,3.9921,0;6.979,4.9879,0;3.5008,4.0014,0;-.8653,-.5013,0;4.3535,1.4968,0;-2.1671,-3.252,0;-.8713,-4.0064,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-2.1681,-1.7526,0;3.9121,-.2597,0;.8712,-.9993,0;.4333,-3.257,0;4.7427,4.907,0;5.0665,5.4627,0;6.4138,3.1001,0;5.7706,3.1044,0;5.7884,5.8741,0;6.4305,5.8726,0;7.4611,4.0653,0;7.1355,3.512,0;7.6,5.9176,0;8.0954,5.049,0;8.2821,5.731,0;4.8588,2.4941,0;3.8588,2.4994,0;
Duplicates	CHEMBL5186480_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p0.sdf