CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190699 (2532949)

Formula C₁₉H₂₂F₃N₇O

MW 421.43

InChIKey LRLGRVNVGBZJTE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.2332

PSA 80.99

MR 108.675

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.03113

PM7_Total_Energy_ev -5624.48066

PM7_Electronic_Energy_ev -44574.72547

PM7_Dipole_Debye 8.86493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 410.21

PM7_COSMO_Volue_cubic_ang 469.58

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 3.121366120218579

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

SMILES c1c2c(cnc1N3CCOCC3)c(nnc2NC(c4cn(nc4C(F)(F)F)C)C)C

Canonical_SMILES Cn1nc(c(c1)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C)C(F)(F)F

InChI 1/C19H22F3N7O/c1-11(15-10-28(3)27-17(15)19(20,21)22)24-18-13-8-16(29-4-6-30-7-5-29)23-9-14(13)12(2)25-26-18/h8-11H,4-7H2,1-3H3,(H,24,26)/f/h24H

InChI_3D 1S/C19H22F3N7O/c1-11(15-10-28(3)27-17(15)19(20,21)22)24-18-13-8-16(29-4-6-30-7-5-29)23-9-14(13)12(2)25-26-18/h8-11H,4-7H2,1-3H3,(H,24,26)/t11-/m1/s1

AuxInfo 1/1/N:16,15,17,11,12,13,14,1,2,3,18,7,4,5,6,9,8,10,19,28,29,30,20,26,21,23,22,24,25,27/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3;s5;s6;s1;s4;;;s11;s12;s7;;;s6s16;s8;s2d9;d7;d8;d10s21;s3s17s22;s9s11s12;s10s18;s13s14;s19;s19;s19;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s26;/rC:-.8736,1.5102,0;-.871,-.5011,0;-1.9771,4.7333,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.9729,4.6273,0;-2.6069,-.5,0;-3.3784,5.5413,0;-.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;-.8542,6.1194,0;-3.4729,3.7613,0;-4.3569,5.7476,0;;-3.4748,-.0022,0;-2.6382,6.2143,0;-3.4748,1.0035,0;-1.7677,5.7128,0;.8646,1.5059,0;-2.6069,3.2613,0;2.6054,2.5116,0;-4.5632,4.7691,0;-4.1507,6.7261,0;-5.3354,5.9538,0;-.8749,2.0102,0;-.8711,-1.0011,0;-1.6424,4.3618,0;.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;-1.0575,6.5762,0;-.6508,5.6626,0;-.3974,6.3228,0;-3.9059,4.0113,0;-2.1739,3.5113,0;

Duplicates CHEMBL5190699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190699.sdf

Formula	C₁₉H₂₂F₃N₇O
MW	421.43
InChIKey	LRLGRVNVGBZJTE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.2332
PSA	80.99
MR	108.675
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.03113
PM7_Total_Energy_ev	-5624.48066
PM7_Electronic_Energy_ev	-44574.72547
PM7_Dipole_Debye	8.86493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	410.21
PM7_COSMO_Volue_cubic_ang	469.58
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	3.121366120218579
OPENEYE_Name	4-methyl-~{N}-[(1~{R})-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl]-7-morpholino-pyrido[3,4-d]pyridazin-1-amine
SMILES	c1c2c(cnc1N3CCOCC3)c(nnc2NC(c4cn(nc4C(F)(F)F)C)C)C
Canonical_SMILES	Cn1nc(c(c1)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C)C(F)(F)F
InChI	1/C19H22F3N7O/c1-11(15-10-28(3)27-17(15)19(20,21)22)24-18-13-8-16(29-4-6-30-7-5-29)23-9-14(13)12(2)25-26-18/h8-11H,4-7H2,1-3H3,(H,24,26)/f/h24H
InChI_3D	1S/C19H22F3N7O/c1-11(15-10-28(3)27-17(15)19(20,21)22)24-18-13-8-16(29-4-6-30-7-5-29)23-9-14(13)12(2)25-26-18/h8-11H,4-7H2,1-3H3,(H,24,26)/t11-/m1/s1
AuxInfo	1/1/N:16,15,17,11,12,13,14,1,2,3,18,7,4,5,6,9,8,10,19,28,29,30,20,26,21,23,22,24,25,27/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3;s5;s6;s1;s4;;;s11;s12;s7;;;s6s16;s8;s2d9;d7;d8;d10s21;s3s17s22;s9s11s12;s10s18;s13s14;s19;s19;s19;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s26;/rC:-.8736,1.5102,0;-.871,-.5011,0;-1.9771,4.7333,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.9729,4.6273,0;-2.6069,-.5,0;-3.3784,5.5413,0;-.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;-.8542,6.1194,0;-3.4729,3.7613,0;-4.3569,5.7476,0;;-3.4748,-.0022,0;-2.6382,6.2143,0;-3.4748,1.0035,0;-1.7677,5.7128,0;.8646,1.5059,0;-2.6069,3.2613,0;2.6054,2.5116,0;-4.5632,4.7691,0;-4.1507,6.7261,0;-5.3354,5.9538,0;-.8749,2.0102,0;-.8711,-1.0011,0;-1.6424,4.3618,0;.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;-1.0575,6.5762,0;-.6508,5.6626,0;-.3974,6.3228,0;-3.9059,4.0113,0;-2.1739,3.5113,0;
Duplicates	CHEMBL5190699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190699.sdf