CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191745_p0 (2534083)

Formula C₂₀H₂₂F₃N₇O

MW 433.44

InChIKey FBQYGYBRSJLUIO-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 4.0581

PSA 102.08

MR 113.827

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.30753

PM7_Total_Energy_ev -5748.4923

PM7_Electronic_Energy_ev -45964.58106

PM7_Dipole_Debye 2.34561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 429.69

PM7_COSMO_Volue_cubic_ang 477.78

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.115528904109589

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

SMILES c1c2c(cnc1N3CCOCC3)c(nnc2NC(c4cc(cc(n4)C(F)(F)F)N)C)C

Canonical_SMILES Nc1cc(nc(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)/f/h26H,24H2

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)/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:53cCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8736,1.5102,0;-3.4781,5.4964,0;-1.9781,6.3683,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.9781,6.3624,0;-2.9729,4.6273,0;-1.4729,5.4993,0;-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;-.473,5.5052,0;;-1.9678,4.6244,0;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-3.4807,7.227,0;-2.6069,3.2613,0;2.6054,2.5116,0;-.4671,4.5052,0;-.4789,6.5051,0;.527,5.5111,0;-.8749,2.0102,0;-3.9781,5.4956,0;-1.73,6.8024,0;-.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;-3.232,7.6607,0;-3.9807,7.2255,0;-2.1739,3.5113,0;

Duplicates CHEMBL5191745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p0.sdf

Formula	C₂₀H₂₂F₃N₇O
MW	433.44
InChIKey	FBQYGYBRSJLUIO-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	4.0581
PSA	102.08
MR	113.827
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.30753
PM7_Total_Energy_ev	-5748.4923
PM7_Electronic_Energy_ev	-45964.58106
PM7_Dipole_Debye	2.34561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	429.69
PM7_COSMO_Volue_cubic_ang	477.78
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.115528904109589
OPENEYE_Name	~{N}-[(1~{R})-1-[4-amino-6-(trifluoromethyl)-2-pyridyl]ethyl]-4-methyl-7-morpholino-pyrido[3,4-d]pyridazin-1-amine
SMILES	c1c2c(cnc1N3CCOCC3)c(nnc2NC(c4cc(cc(n4)C(F)(F)F)N)C)C
Canonical_SMILES	Nc1cc(nc(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)/f/h26H,24H2
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)/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:53cCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8736,1.5102,0;-3.4781,5.4964,0;-1.9781,6.3683,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.9781,6.3624,0;-2.9729,4.6273,0;-1.4729,5.4993,0;-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;-.473,5.5052,0;;-1.9678,4.6244,0;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-3.4807,7.227,0;-2.6069,3.2613,0;2.6054,2.5116,0;-.4671,4.5052,0;-.4789,6.5051,0;.527,5.5111,0;-.8749,2.0102,0;-3.9781,5.4956,0;-1.73,6.8024,0;-.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;-3.232,7.6607,0;-3.9807,7.2255,0;-2.1739,3.5113,0;
Duplicates	CHEMBL5191745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191745_p0.sdf