CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191745_p7 (2534084)

Formula C₂₀H₂₃F₃N₇O

MW 434.45

InChIKey FBQYGYBRSJLUIO-HYQPIVRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.4772

PSA 103.33

MR 114.722

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.61891

PM7_Total_Energy_ev -5755.54335

PM7_Electronic_Energy_ev -47298.61669

PM7_Dipole_Debye 13.60477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.913

PM7_LUMO_Energy_ev -5.004

PM7_COSMO_Area_square_ang 414.68

PM7_COSMO_Volue_cubic_ang 483.08

PM7_Electron_Affinity_ev 5.004

PM7_Ionization_Energy_ev 10.913

PM7_Energy_Gap_ev 5.909

PM7_Global_Hardness_ev 2.9545

PM7_Global_Softness_ev 0.33846674564224066

PM7_Chemical_Potential_ev -7.9585

PM7_Electronigativity_ev 7.9585

PM7_Back_Donation_Energy_ev -0.738625

PM7_Electrophilicity_ev 10.718856363174819

OPENEYE_Name ~{N}-[(1~{R})-1-[4-amino-6-(trifluoromethyl)pyridin-1-ium-2-yl]ethyl]-4-methyl-7-morpholino-pyrido[3,4-d]pyridazin-1-amine

SMILES c1c2c(cnc1N3CCOCC3)c(nnc2NC(c4cc(cc([nH+]4)C(F)(F)F)N)C)C

Canonical_SMILES Nc1cc([nH+]c(c1)C(F)(F)F)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C

InChI 1/C20H22F3N7O/c1-11-15-10-25-18(30-3-5-31-6-4-30)9-14(15)19(29-28-11)26-12(2)16-7-13(24)8-17(27-16)20(21,22)23/h7-10,12H,3-6H2,1-2H3,(H2,24,27)(H,26,29)/p+1/fC20H23F3N7O/h26-27H,24H2/q+1

InChI_3D 1S/C20H22F3N7O/c1-11-15-10-25-18(30-3-5-31-6-4-30)9-14(15)19(29-28-11)26-12(2)16-7-13(24)8-17(27-16)20(21,22)23/h7-10,12H,3-6H2,1-2H3,(H2,24,27)(H,26,29)/p+1/t12-/m1/s1

AuxInfo 1/1/N:17,18,13,14,15,16,2,3,1,4,10,19,7,5,6,8,9,11,12,20,29,30,31,26,21,27,22,23,24,25,28/E:(3,4)(5,6)(21,22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+NNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4s5;d2s3;s2;d3;s6;s1;s5;;;s13;s14;s10;;s8s18;s9;s4d11;d8s9;d10;d12s23;s11s13s14;s7;s12s19;s15s16;s20;s20;s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s26;s26;s27;s22;/rC:-.8736,1.5102,0;-3.1031,6.1459,0;-1.6031,7.0178,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6031,7.012,0;-2.5979,5.2768,0;-1.0979,6.1488,0;-2.6069,-.5,0;-.0013,1.0057,0;-2.6069,1.5113,0;.8614,2.506,0;1.7293,1.0036,0;1.7318,3.0088,0;2.5997,1.5065,0;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.4729,3.7613,0;-.098,6.1547,0;;-1.5928,5.2739,0;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-3.1057,7.8765,0;-2.6069,3.2613,0;2.6054,2.5116,0;-.0921,5.1547,0;-.1039,7.1547,0;.902,6.1606,0;-.8749,2.0102,0;-3.6031,6.1451,0;-1.355,7.4519,0;-.8711,-1.0011,0;.3692,2.4181,0;.6898,2.9756,0;2.0505,.6204,0;1.4073,.6212,0;1.4096,3.3911,0;2.0516,3.3932,0;3.0924,1.5915,0;2.7699,1.0363,0;-2.1072,-1.5002,0;-3.1072,-1.4998,0;-2.6074,-2,0;-3.5399,2.6453,0;-4.2229,2.4623,0;-4.4059,3.1453,0;-3.9059,4.0113,0;-2.857,8.3103,0;-3.6057,7.875,0;-2.1739,3.5113,0;-1.3415,4.8416,0;

Duplicates CHEMBL5191745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p7.sdf

Formula	C₂₀H₂₃F₃N₇O
MW	434.45
InChIKey	FBQYGYBRSJLUIO-HYQPIVRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.4772
PSA	103.33
MR	114.722
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.61891
PM7_Total_Energy_ev	-5755.54335
PM7_Electronic_Energy_ev	-47298.61669
PM7_Dipole_Debye	13.60477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.913
PM7_LUMO_Energy_ev	-5.004
PM7_COSMO_Area_square_ang	414.68
PM7_COSMO_Volue_cubic_ang	483.08
PM7_Electron_Affinity_ev	5.004
PM7_Ionization_Energy_ev	10.913
PM7_Energy_Gap_ev	5.909
PM7_Global_Hardness_ev	2.9545
PM7_Global_Softness_ev	0.33846674564224066
PM7_Chemical_Potential_ev	-7.9585
PM7_Electronigativity_ev	7.9585
PM7_Back_Donation_Energy_ev	-0.738625
PM7_Electrophilicity_ev	10.718856363174819
OPENEYE_Name	~{N}-[(1~{R})-1-[4-amino-6-(trifluoromethyl)pyridin-1-ium-2-yl]ethyl]-4-methyl-7-morpholino-pyrido[3,4-d]pyridazin-1-amine
SMILES	c1c2c(cnc1N3CCOCC3)c(nnc2NC(c4cc(cc([nH+]4)C(F)(F)F)N)C)C
Canonical_SMILES	Nc1cc([nH+]c(c1)C(F)(F)F)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C
InChI	1/C20H22F3N7O/c1-11-15-10-25-18(30-3-5-31-6-4-30)9-14(15)19(29-28-11)26-12(2)16-7-13(24)8-17(27-16)20(21,22)23/h7-10,12H,3-6H2,1-2H3,(H2,24,27)(H,26,29)/p+1/fC20H23F3N7O/h26-27H,24H2/q+1
InChI_3D	1S/C20H22F3N7O/c1-11-15-10-25-18(30-3-5-31-6-4-30)9-14(15)19(29-28-11)26-12(2)16-7-13(24)8-17(27-16)20(21,22)23/h7-10,12H,3-6H2,1-2H3,(H2,24,27)(H,26,29)/p+1/t12-/m1/s1
AuxInfo	1/1/N:17,18,13,14,15,16,2,3,1,4,10,19,7,5,6,8,9,11,12,20,29,30,31,26,21,27,22,23,24,25,28/E:(3,4)(5,6)(21,22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+NNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4s5;d2s3;s2;d3;s6;s1;s5;;;s13;s14;s10;;s8s18;s9;s4d11;d8s9;d10;d12s23;s11s13s14;s7;s12s19;s15s16;s20;s20;s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s26;s26;s27;s22;/rC:-.8736,1.5102,0;-3.1031,6.1459,0;-1.6031,7.0178,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6031,7.012,0;-2.5979,5.2768,0;-1.0979,6.1488,0;-2.6069,-.5,0;-.0013,1.0057,0;-2.6069,1.5113,0;.8614,2.506,0;1.7293,1.0036,0;1.7318,3.0088,0;2.5997,1.5065,0;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.4729,3.7613,0;-.098,6.1547,0;;-1.5928,5.2739,0;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-3.1057,7.8765,0;-2.6069,3.2613,0;2.6054,2.5116,0;-.0921,5.1547,0;-.1039,7.1547,0;.902,6.1606,0;-.8749,2.0102,0;-3.6031,6.1451,0;-1.355,7.4519,0;-.8711,-1.0011,0;.3692,2.4181,0;.6898,2.9756,0;2.0505,.6204,0;1.4073,.6212,0;1.4096,3.3911,0;2.0516,3.3932,0;3.0924,1.5915,0;2.7699,1.0363,0;-2.1072,-1.5002,0;-3.1072,-1.4998,0;-2.6074,-2,0;-3.5399,2.6453,0;-4.2229,2.4623,0;-4.4059,3.1453,0;-3.9059,4.0113,0;-2.857,8.3103,0;-3.6057,7.875,0;-2.1739,3.5113,0;-1.3415,4.8416,0;
Duplicates	CHEMBL5191745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p7.sdf