CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192892 (2535339)

Formula C₂₃H₂₂F₂N₆O

MW 436.47

InChIKey DIYNYEGNVUSOIR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.874

PSA 77.75

MR 117.325

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.83518

PM7_Total_Energy_ev -5463.57307

PM7_Electronic_Energy_ev -43407.17073

PM7_Dipole_Debye 8.15852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 451.13

PM7_COSMO_Volue_cubic_ang 503.26

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.4381445333333334

OPENEYE_Name ~{N}-[(1~{S})-1-(3,5-difluorophenyl)ethyl]-6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridyl]-4-methyl-pyridazin-3-amine

SMILES c1cc(nc(c1n2cc(nc2)C)OC)c3cc(c(nn3)NC(c4cc(cc(c4)F)F)C)C

Canonical_SMILES COc1nc(ccc1n1cnc(c1)C)c1nnc(c(c1)C)N[C@H](c1cc(F)cc(c1)F)C

InChI 1/C23H22F2N6O/c1-13-7-20(19-5-6-21(23(28-19)32-4)31-11-14(2)26-12-31)29-30-22(13)27-15(3)16-8-17(24)10-18(25)9-16/h5-12,15H,1-4H3,(H,27,30)/f/h27H

InChI_3D 1S/C23H22F2N6O/c1-13-7-20(19-5-6-21(23(28-19)32-4)31-11-14(2)26-12-31)29-30-22(13)27-15(3)16-8-17(24)10-18(25)9-16/h5-12,15H,1-4H3,(H,27,30)/t15-/m0/s1

AuxInfo 1/1/N:19,20,21,22,2,1,5,3,4,6,7,8,10,16,23,9,12,13,14,15,11,17,18,31,32,24,29,25,26,27,28,30/E:(8,9)(17,18)(24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3s4;d5;s1;s3d6;d4s6;s2;s5s14;d7;s10;d11;s10;s16;;;s9s21;d8s16;d14s18;d15;d17s26;s7s8s11;s17s23;s18s22;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s29;/rC:;-.8675,.4975,0;-6.224,5.7661,0;-7.7291,4.9028,0;-1.7351,3.0052,0;-7.7243,6.6378,0;2.6479,.4,0;1.8382,-1.0027,0;-6.7239,4.9,0;-2.6025,3.5028,0;.8675,.4975,0;-6.7191,6.635,0;-8.2344,5.7717,0;-.8675,1.5027,0;-1.735,2.0001,0;3.3191,-.3413,0;-3.4699,3.0051,0;.8675,1.5027,0;-2.6025,4.5028,0;4.3135,-.2354,0;-5.3521,2.5166,0;1.7379,3.0001,0;-5.8509,3.3833,0;2.8185,-1.2086,0;0,2.0104,0;-2.6024,1.4926,0;-3.4698,2,0;1.7328,-.0038,0;-4.9842,3.8821,0;1.735,2.0001,0;-6.2155,7.4989,0;-9.2344,5.7745,0;0,-.5,0;-1.3001,.2469,0;-5.724,5.7647,0;-7.979,4.4697,0;-1.3024,3.2559,0;-7.9718,7.0722,0;2.752,.8891,0;1.4671,-1.3377,0;-3.1025,4.5028,0;-2.1025,4.5028,0;-2.6026,5.0028,0;4.3664,-.7326,0;4.2605,.2618,0;4.8107,-.1824,0;-4.9187,2.766,0;-5.7854,2.2672,0;-5.1026,2.0833,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-6.2843,3.1339,0;-4.9836,4.3821,0;

Duplicates CHEMBL5192892

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192892.sdf

Formula	C₂₃H₂₂F₂N₆O
MW	436.47
InChIKey	DIYNYEGNVUSOIR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.874
PSA	77.75
MR	117.325
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.83518
PM7_Total_Energy_ev	-5463.57307
PM7_Electronic_Energy_ev	-43407.17073
PM7_Dipole_Debye	8.15852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	451.13
PM7_COSMO_Volue_cubic_ang	503.26
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.4381445333333334
OPENEYE_Name	~{N}-[(1~{S})-1-(3,5-difluorophenyl)ethyl]-6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridyl]-4-methyl-pyridazin-3-amine
SMILES	c1cc(nc(c1n2cc(nc2)C)OC)c3cc(c(nn3)NC(c4cc(cc(c4)F)F)C)C
Canonical_SMILES	COc1nc(ccc1n1cnc(c1)C)c1nnc(c(c1)C)N[C@H](c1cc(F)cc(c1)F)C
InChI	1/C23H22F2N6O/c1-13-7-20(19-5-6-21(23(28-19)32-4)31-11-14(2)26-12-31)29-30-22(13)27-15(3)16-8-17(24)10-18(25)9-16/h5-12,15H,1-4H3,(H,27,30)/f/h27H
InChI_3D	1S/C23H22F2N6O/c1-13-7-20(19-5-6-21(23(28-19)32-4)31-11-14(2)26-12-31)29-30-22(13)27-15(3)16-8-17(24)10-18(25)9-16/h5-12,15H,1-4H3,(H,27,30)/t15-/m0/s1
AuxInfo	1/1/N:19,20,21,22,2,1,5,3,4,6,7,8,10,16,23,9,12,13,14,15,11,17,18,31,32,24,29,25,26,27,28,30/E:(8,9)(17,18)(24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3s4;d5;s1;s3d6;d4s6;s2;s5s14;d7;s10;d11;s10;s16;;;s9s21;d8s16;d14s18;d15;d17s26;s7s8s11;s17s23;s18s22;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s29;/rC:;-.8675,.4975,0;-6.224,5.7661,0;-7.7291,4.9028,0;-1.7351,3.0052,0;-7.7243,6.6378,0;2.6479,.4,0;1.8382,-1.0027,0;-6.7239,4.9,0;-2.6025,3.5028,0;.8675,.4975,0;-6.7191,6.635,0;-8.2344,5.7717,0;-.8675,1.5027,0;-1.735,2.0001,0;3.3191,-.3413,0;-3.4699,3.0051,0;.8675,1.5027,0;-2.6025,4.5028,0;4.3135,-.2354,0;-5.3521,2.5166,0;1.7379,3.0001,0;-5.8509,3.3833,0;2.8185,-1.2086,0;0,2.0104,0;-2.6024,1.4926,0;-3.4698,2,0;1.7328,-.0038,0;-4.9842,3.8821,0;1.735,2.0001,0;-6.2155,7.4989,0;-9.2344,5.7745,0;0,-.5,0;-1.3001,.2469,0;-5.724,5.7647,0;-7.979,4.4697,0;-1.3024,3.2559,0;-7.9718,7.0722,0;2.752,.8891,0;1.4671,-1.3377,0;-3.1025,4.5028,0;-2.1025,4.5028,0;-2.6026,5.0028,0;4.3664,-.7326,0;4.2605,.2618,0;4.8107,-.1824,0;-4.9187,2.766,0;-5.7854,2.2672,0;-5.1026,2.0833,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-6.2843,3.1339,0;-4.9836,4.3821,0;
Duplicates	CHEMBL5192892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192892.sdf