CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189221_p0 (2531280)

Formula C₂₂H₂₆ClFN₄O

MW 416.93

InChIKey ADMPICHNNHZPIC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.2499

PSA 50.28

MR 115.913

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.22969

PM7_Total_Energy_ev -4822.97482

PM7_Electronic_Energy_ev -37748.90589

PM7_Dipole_Debye 4.50796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 430.15

PM7_COSMO_Volue_cubic_ang 490.12

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.0282300713494896

OPENEYE_Name ~{N}-[6-(2-chloro-5-fluoro-phenyl)pyridazin-3-yl]-2-(tetrahydropyran-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine

SMILES c1cc(c(cc1F)c2ccc(nn2)NC3CC4(C3)CN(C4)CC5CCOCC5)Cl

Canonical_SMILES Clc1ccc(cc1c1ccc(nn1)NC1CC2(C1)CN(C2)CC1CCOCC1)F

InChI 1/C22H26ClFN4O/c23-19-2-1-16(24)9-18(19)20-3-4-21(27-26-20)25-17-10-22(11-17)13-28(14-22)12-15-5-7-29-8-6-15/h1-4,9,15,17H,5-8,10-14H2,(H,25,27)/f/h25H

InChI_3D 1S/C22H26ClFN4O/c23-19-2-1-16(24)9-18(19)20-3-4-21(27-26-20)25-17-10-22(11-17)13-28(14-22)12-15-5-7-29-8-6-15/h1-4,9,15,17H,5-8,10-14H2,(H,25,27)

AuxInfo 1/1/N:1,2,3,4,11,12,17,18,5,13,14,22,15,16,19,7,20,6,8,9,10,21,29,28,26,23,24,25,27/E:(5,6)(7,8)(10,11)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;s1d5;s2d6;s3s6;s4;;;;;;;s11;s12;s11s12;s13s14;s13s14s15s16;s19;d9;d10s23;s15s16s22;s10s20;s17s18;s7;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s26;/rC:7.0471,-.3227,0;6.3389,-1.036,0;3.8836,1.4159,0;2.9175,1.6742,0;5.8158,.8997,0;5.1076,.1863,0;6.782,.6415,0;5.3656,-.7852,0;4.1415,.4445,0;2.2069,.9707,0;-6.518,-.3222,0;-5.3993,1.004,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-7.2863,.326,0;-6.1676,1.6521,0;-5.5784,.0201,0;;-1.4142,.0051,0;-3.8284,.0138,0;3.4335,-.2686,0;2.4649,-.0008,0;-2.8284,.0102,0;1.2419,1.233,0;-7.115,1.3164,0;7.4865,1.3512,0;4.661,-1.4948,0;7.5307,-.4497,0;6.4715,-1.5182,0;4.2374,1.7692,0;2.7892,2.1575,0;5.6854,1.3824,0;-6.2683,-.7553,0;-6.9016,-.6429,0;-5.1477,1.4361,0;-4.9302,.8308,0;-1.0569,1.0645,0;-.3498,1.062,0;-.3573,-1.0593,0;-1.0644,-1.0568,0;-2.4711,1.0695,0;-1.764,1.067,0;-1.7715,-1.0543,0;-2.4786,-1.0518,0;-7.5366,-.1068,0;-7.7564,.4964,0;-6.4147,2.0868,0;-5.7831,1.9718,0;-5.4924,-.4724,0;.3523,-.3548,0;-3.8266,.5138,0;-3.8302,-.4862,0;1.1142,1.7164,0;

Duplicates CHEMBL5189221_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p0.sdf

Formula	C₂₂H₂₆ClFN₄O
MW	416.93
InChIKey	ADMPICHNNHZPIC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.2499
PSA	50.28
MR	115.913
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.22969
PM7_Total_Energy_ev	-4822.97482
PM7_Electronic_Energy_ev	-37748.90589
PM7_Dipole_Debye	4.50796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	430.15
PM7_COSMO_Volue_cubic_ang	490.12
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.0282300713494896
OPENEYE_Name	~{N}-[6-(2-chloro-5-fluoro-phenyl)pyridazin-3-yl]-2-(tetrahydropyran-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine
SMILES	c1cc(c(cc1F)c2ccc(nn2)NC3CC4(C3)CN(C4)CC5CCOCC5)Cl
Canonical_SMILES	Clc1ccc(cc1c1ccc(nn1)NC1CC2(C1)CN(C2)CC1CCOCC1)F
InChI	1/C22H26ClFN4O/c23-19-2-1-16(24)9-18(19)20-3-4-21(27-26-20)25-17-10-22(11-17)13-28(14-22)12-15-5-7-29-8-6-15/h1-4,9,15,17H,5-8,10-14H2,(H,25,27)/f/h25H
InChI_3D	1S/C22H26ClFN4O/c23-19-2-1-16(24)9-18(19)20-3-4-21(27-26-20)25-17-10-22(11-17)13-28(14-22)12-15-5-7-29-8-6-15/h1-4,9,15,17H,5-8,10-14H2,(H,25,27)
AuxInfo	1/1/N:1,2,3,4,11,12,17,18,5,13,14,22,15,16,19,7,20,6,8,9,10,21,29,28,26,23,24,25,27/E:(5,6)(7,8)(10,11)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;s1d5;s2d6;s3s6;s4;;;;;;;s11;s12;s11s12;s13s14;s13s14s15s16;s19;d9;d10s23;s15s16s22;s10s20;s17s18;s7;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s26;/rC:7.0471,-.3227,0;6.3389,-1.036,0;3.8836,1.4159,0;2.9175,1.6742,0;5.8158,.8997,0;5.1076,.1863,0;6.782,.6415,0;5.3656,-.7852,0;4.1415,.4445,0;2.2069,.9707,0;-6.518,-.3222,0;-5.3993,1.004,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-7.2863,.326,0;-6.1676,1.6521,0;-5.5784,.0201,0;;-1.4142,.0051,0;-3.8284,.0138,0;3.4335,-.2686,0;2.4649,-.0008,0;-2.8284,.0102,0;1.2419,1.233,0;-7.115,1.3164,0;7.4865,1.3512,0;4.661,-1.4948,0;7.5307,-.4497,0;6.4715,-1.5182,0;4.2374,1.7692,0;2.7892,2.1575,0;5.6854,1.3824,0;-6.2683,-.7553,0;-6.9016,-.6429,0;-5.1477,1.4361,0;-4.9302,.8308,0;-1.0569,1.0645,0;-.3498,1.062,0;-.3573,-1.0593,0;-1.0644,-1.0568,0;-2.4711,1.0695,0;-1.764,1.067,0;-1.7715,-1.0543,0;-2.4786,-1.0518,0;-7.5366,-.1068,0;-7.7564,.4964,0;-6.4147,2.0868,0;-5.7831,1.9718,0;-5.4924,-.4724,0;.3523,-.3548,0;-3.8266,.5138,0;-3.8302,-.4862,0;1.1142,1.7164,0;
Duplicates	CHEMBL5189221_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p0.sdf