CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189221_p7 (2531281)

Formula C₂₂H₂₇ClFN₄O

MW 417.93

InChIKey ADMPICHNNHZPIC-SGEBHCPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.4641

PSA 51.48

MR 116.875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.2336

PM7_Total_Energy_ev -4830.00304

PM7_Electronic_Energy_ev -38308.47221

PM7_Dipole_Debye 22.83618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 431.53

PM7_COSMO_Volue_cubic_ang 493.7

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -7.583

PM7_Electronigativity_ev 7.583

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 7.929107694429123

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

SMILES c1cc(c(cc1F)c2ccc(nn2)NC3CC4(C3)C[NH+](C4)CC5CCOCC5)Cl

Canonical_SMILES Clc1ccc(cc1c1ccc(nn1)N[C@@H]1C[C@]2(C1)C[N@@H+](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)/p+1/fC22H27ClFN4O/h25,28H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-5.7346,-3.3622,0;-5.8812,-1.6334,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-6.7362,-3.4471,0;-6.8828,-1.7184,0;-5.3122,-2.4557,0;;-1.4142,.0051,0;-4.0703,-1.2228,0;3.4335,-.2686,0;2.4649,-.0008,0;-2.8284,.0102,0;1.2419,1.233,0;-7.3154,-2.6257,0;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;-5.2517,-3.4919,0;-5.779,-3.8602,0;-6.0089,-1.15,0;-5.4271,-1.4242,0;-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;-6.6071,-3.9302,0;-7.1891,-3.659,0;-7.3649,-1.5858,0;-6.837,-1.2205,0;-4.9031,-2.7432,0;.3523,-.3548,0;-4.4226,-.8679,0;-3.718,-1.5776,0;1.1142,1.7164,0;-3.1807,.365,0;

Duplicates CHEMBL5189221_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p7.sdf

Formula	C₂₂H₂₇ClFN₄O
MW	417.93
InChIKey	ADMPICHNNHZPIC-SGEBHCPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.4641
PSA	51.48
MR	116.875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.2336
PM7_Total_Energy_ev	-4830.00304
PM7_Electronic_Energy_ev	-38308.47221
PM7_Dipole_Debye	22.83618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	431.53
PM7_COSMO_Volue_cubic_ang	493.7
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-7.583
PM7_Electronigativity_ev	7.583
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	7.929107694429123
OPENEYE_Name	~{N}-[6-(2-chloro-5-fluoro-phenyl)pyridazin-3-yl]-2-(tetrahydropyran-4-ylmethyl)-2-azoniaspiro[3.3]heptan-6-amine
SMILES	c1cc(c(cc1F)c2ccc(nn2)NC3CC4(C3)C[NH+](C4)CC5CCOCC5)Cl
Canonical_SMILES	Clc1ccc(cc1c1ccc(nn1)N[C@@H]1C[C@]2(C1)C[N@@H+](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)/p+1/fC22H27ClFN4O/h25,28H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-5.7346,-3.3622,0;-5.8812,-1.6334,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-6.7362,-3.4471,0;-6.8828,-1.7184,0;-5.3122,-2.4557,0;;-1.4142,.0051,0;-4.0703,-1.2228,0;3.4335,-.2686,0;2.4649,-.0008,0;-2.8284,.0102,0;1.2419,1.233,0;-7.3154,-2.6257,0;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;-5.2517,-3.4919,0;-5.779,-3.8602,0;-6.0089,-1.15,0;-5.4271,-1.4242,0;-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;-6.6071,-3.9302,0;-7.1891,-3.659,0;-7.3649,-1.5858,0;-6.837,-1.2205,0;-4.9031,-2.7432,0;.3523,-.3548,0;-4.4226,-.8679,0;-3.718,-1.5776,0;1.1142,1.7164,0;-3.1807,.365,0;
Duplicates	CHEMBL5189221_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189221_p7.sdf