CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186244 (2528078)

Formula C₂₁H₂₃N₅O₃

MW 393.44

InChIKey CPDNJGSZIKWQHB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.43

PSA 83.73

MR 116.787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.98594

PM7_Total_Energy_ev -4704.43231

PM7_Electronic_Energy_ev -36926.27542

PM7_Dipole_Debye 8.87078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 411.68

PM7_COSMO_Volue_cubic_ang 449.44

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 3.4139907583582496

OPENEYE_Name ~{N}-[3-(3-morpholinofuro[2,3-c]pyridazin-6-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(cc(c1)NC(=O)N2CCCC2)c3cc4cc(nnc4o3)N5CCOCC5

Canonical_SMILES O=C(N1CCCC1)Nc1cccc(c1)c1cc2c(o1)nnc(c2)N1CCOCC1

InChI 1/C21H23N5O3/c27-21(26-6-1-2-7-26)22-17-5-3-4-15(12-17)18-13-16-14-19(23-24-20(16)29-18)25-8-10-28-11-9-25/h3-5,12-14H,1-2,6-11H2,(H,22,27)/f/h22H

InChI_3D 1S/C21H23N5O3/c27-21(26-6-1-2-7-26)22-17-5-3-4-15(12-17)18-13-16-14-19(23-24-20(16)29-18)25-8-10-28-11-9-25/h3-5,12-14H,1-2,6-11H2,(H,22,27)

AuxInfo 1/1/N:14,15,1,2,3,16,17,18,19,20,21,6,4,5,8,7,9,10,11,12,13,26,22,23,24,25,27,29,28/E:(1,2)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4d5;s2d6;d3s6;d4s8;s5;s7;;;s14;s14;s15;;;s18;s19;d11;d12s22;s11s18s19;s13s16s17;s9s13;d13;s10s12;s20s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:5.787,1.3721,0;4.787,1.3677,0;6.291,.5024,0;2.6938,-.3125,0;.868,-.4978,0;4.7897,-.3674,0;1.736,-.0012,0;4.2858,.5024,0;5.7948,-.3718,0;3.2858,.5023,0;;1.736,1.0058,0;7.2962,-1.2356,0;8.135,-3.6872,0;9.0024,-3.1865,0;7.3937,-3.0161,0;8.7965,-2.2063,0;-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;0,1.0058,0;.868,1.5138,0;-.8653,-.5013,0;7.7975,-2.1009,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;-2.6049,-1.509,0;6.0358,1.8059,0;4.5364,1.8003,0;6.791,.5046,0;2.8483,-.788,0;.8677,-.9978,0;4.5391,-.8001,0;8.4286,-4.092,0;7.7629,-4.0211,0;9.4781,-3.0327,0;9.2054,-3.6434,0;7.0996,-3.4205,0;6.9603,-2.7668,0;8.797,-1.7063,0;9.2939,-2.1549,0;-.3688,-1.4128,0;-.6888,-1.9707,0;-2.0522,.3829,0;-1.409,.3829,0;-1.4081,-2.3871,0;-2.0501,-2.3899,0;-3.093,-.5894,0;-2.7712,-.0339,0;6.0468,-1.6705,0;

Duplicates CHEMBL5186244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186244.sdf

Formula	C₂₁H₂₃N₅O₃
MW	393.44
InChIKey	CPDNJGSZIKWQHB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.43
PSA	83.73
MR	116.787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.98594
PM7_Total_Energy_ev	-4704.43231
PM7_Electronic_Energy_ev	-36926.27542
PM7_Dipole_Debye	8.87078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	411.68
PM7_COSMO_Volue_cubic_ang	449.44
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	3.4139907583582496
OPENEYE_Name	~{N}-[3-(3-morpholinofuro[2,3-c]pyridazin-6-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(cc(c1)NC(=O)N2CCCC2)c3cc4cc(nnc4o3)N5CCOCC5
Canonical_SMILES	O=C(N1CCCC1)Nc1cccc(c1)c1cc2c(o1)nnc(c2)N1CCOCC1
InChI	1/C21H23N5O3/c27-21(26-6-1-2-7-26)22-17-5-3-4-15(12-17)18-13-16-14-19(23-24-20(16)29-18)25-8-10-28-11-9-25/h3-5,12-14H,1-2,6-11H2,(H,22,27)/f/h22H
InChI_3D	1S/C21H23N5O3/c27-21(26-6-1-2-7-26)22-17-5-3-4-15(12-17)18-13-16-14-19(23-24-20(16)29-18)25-8-10-28-11-9-25/h3-5,12-14H,1-2,6-11H2,(H,22,27)
AuxInfo	1/1/N:14,15,1,2,3,16,17,18,19,20,21,6,4,5,8,7,9,10,11,12,13,26,22,23,24,25,27,29,28/E:(1,2)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4d5;s2d6;d3s6;d4s8;s5;s7;;;s14;s14;s15;;;s18;s19;d11;d12s22;s11s18s19;s13s16s17;s9s13;d13;s10s12;s20s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:5.787,1.3721,0;4.787,1.3677,0;6.291,.5024,0;2.6938,-.3125,0;.868,-.4978,0;4.7897,-.3674,0;1.736,-.0012,0;4.2858,.5024,0;5.7948,-.3718,0;3.2858,.5023,0;;1.736,1.0058,0;7.2962,-1.2356,0;8.135,-3.6872,0;9.0024,-3.1865,0;7.3937,-3.0161,0;8.7965,-2.2063,0;-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;0,1.0058,0;.868,1.5138,0;-.8653,-.5013,0;7.7975,-2.1009,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;-2.6049,-1.509,0;6.0358,1.8059,0;4.5364,1.8003,0;6.791,.5046,0;2.8483,-.788,0;.8677,-.9978,0;4.5391,-.8001,0;8.4286,-4.092,0;7.7629,-4.0211,0;9.4781,-3.0327,0;9.2054,-3.6434,0;7.0996,-3.4205,0;6.9603,-2.7668,0;8.797,-1.7063,0;9.2939,-2.1549,0;-.3688,-1.4128,0;-.6888,-1.9707,0;-2.0522,.3829,0;-1.409,.3829,0;-1.4081,-2.3871,0;-2.0501,-2.3899,0;-3.093,-.5894,0;-2.7712,-.0339,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5186244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186244.sdf