CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197585 (2540466)

Formula C₂₈H₂₈F₂N₂O₄

MW 494.54

InChIKey ATZAIHIRNHQQLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.1332

PSA 71.89

MR 135.035

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.1991

PM7_Total_Energy_ev -6300.44038

PM7_Electronic_Energy_ev -56576.55293

PM7_Dipole_Debye 6.19343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 483.52

PM7_COSMO_Volue_cubic_ang 580.45

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.8965056604994177

OPENEYE_Name 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-6-(3-methyloxetan-3-yl)-3~{H}-pyrrolo[3,4-c]pyridin-1-one

SMILES c1ccc(c(c1)c2c3c(cc(n2)C4(COC4)C)C(=O)N(C3)c5ccc(cc5)C(C)(C)O)OCC(F)F

Canonical_SMILES FC(COc1ccccc1c1nc(cc2c1CN(C2=O)c1ccc(cc1)C(O)(C)C)C1(C)COC1)F

InChI 1/C28H28F2N2O4/c1-27(2,34)17-8-10-18(11-9-17)32-13-21-20(26(32)33)12-23(28(3)15-35-16-28)31-25(21)19-6-4-5-7-22(19)36-14-24(29)30/h4-12,24,34H,13-16H2,1-3H3

InChI_3D 1S/C28H28F2N2O4/c1-27(2,34)17-8-10-18(11-9-17)32-13-21-20(26(32)33)12-23(28(3)15-35-16-28)31-25(21)19-6-4-5-7-22(19)36-14-24(29)30/h4-12,24,34H,13-16H2,1-3H3

AuxInfo 1/0/N:24,25,23,1,2,3,8,4,5,6,7,9,19,26,20,21,13,14,10,11,12,15,17,27,16,18,28,22,35,36,29,30,31,33,32,34/E:(1,2)(8,9)(10,11)(15,16)(29,30)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;s17s20s21;s22;;;;s26;s13s24s25;s16d17;s14s18s19;d18;s20s21;s28;s15s26;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s33;/rC:1.7386,-4.0043,0;.8753,-4.5088,0;1.7392,-3.0042,0;5.7986,.364,0;5.7987,-1.371,0;4.7934,.364,0;4.7936,-1.371,0;.0035,-4.0083,0;.868,.5079,0;.8674,-2.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;-.0048,-3.0032,0;.868,-1.5037,0;;2.6938,.311,0;2.6938,-1.3184,0;-2.3855,1.368,0;-2.0155,.0032,0;-1.5181,.8706,0;-.6475,2.3887,0;7.2963,-1.5034,0;7.2961,.4966,0;-1.7369,-3.0073,0;-2.6017,-3.5094,0;7.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;-2.8829,.5006,0;8.2962,-.5033,0;-.872,-2.5053,0;-2.0996,-4.3742,0;-3.1037,-2.6446,0;2.1723,-4.2532,0;.8772,-5.0088,0;2.1719,-2.7538,0;6.0493,.7967,0;6.0494,-1.8036,0;4.5447,.7977,0;4.5449,-1.8048,0;-.4281,-4.2606,0;.868,1.0079,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-2.1367,1.8018,0;-2.8192,1.6168,0;-2.2643,-.4306,0;-1.5818,-.2456,0;-1.0812,2.6374,0;-.2138,2.1399,0;-.3988,2.8224,0;6.7963,-1.5034,0;7.7963,-1.5033,0;7.2963,-2.0034,0;7.7961,.4967,0;6.7961,.4966,0;7.2961,.9966,0;-1.9879,-2.5749,0;-1.4858,-3.4398,0;-3.0341,-3.7604,0;8.5462,-.9363,0;

Duplicates CHEMBL5197585

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197585.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197585.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197585.sdf

Formula	C₂₈H₂₈F₂N₂O₄
MW	494.54
InChIKey	ATZAIHIRNHQQLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.1332
PSA	71.89
MR	135.035
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.1991
PM7_Total_Energy_ev	-6300.44038
PM7_Electronic_Energy_ev	-56576.55293
PM7_Dipole_Debye	6.19343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	483.52
PM7_COSMO_Volue_cubic_ang	580.45
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.8965056604994177
OPENEYE_Name	4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-6-(3-methyloxetan-3-yl)-3~{H}-pyrrolo[3,4-c]pyridin-1-one
SMILES	c1ccc(c(c1)c2c3c(cc(n2)C4(COC4)C)C(=O)N(C3)c5ccc(cc5)C(C)(C)O)OCC(F)F
Canonical_SMILES	FC(COc1ccccc1c1nc(cc2c1CN(C2=O)c1ccc(cc1)C(O)(C)C)C1(C)COC1)F
InChI	1/C28H28F2N2O4/c1-27(2,34)17-8-10-18(11-9-17)32-13-21-20(26(32)33)12-23(28(3)15-35-16-28)31-25(21)19-6-4-5-7-22(19)36-14-24(29)30/h4-12,24,34H,13-16H2,1-3H3
InChI_3D	1S/C28H28F2N2O4/c1-27(2,34)17-8-10-18(11-9-17)32-13-21-20(26(32)33)12-23(28(3)15-35-16-28)31-25(21)19-6-4-5-7-22(19)36-14-24(29)30/h4-12,24,34H,13-16H2,1-3H3
AuxInfo	1/0/N:24,25,23,1,2,3,8,4,5,6,7,9,19,26,20,21,13,14,10,11,12,15,17,27,16,18,28,22,35,36,29,30,31,33,32,34/E:(1,2)(8,9)(10,11)(15,16)(29,30)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;s17s20s21;s22;;;;s26;s13s24s25;s16d17;s14s18s19;d18;s20s21;s28;s15s26;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s33;/rC:1.7386,-4.0043,0;.8753,-4.5088,0;1.7392,-3.0042,0;5.7986,.364,0;5.7987,-1.371,0;4.7934,.364,0;4.7936,-1.371,0;.0035,-4.0083,0;.868,.5079,0;.8674,-2.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;-.0048,-3.0032,0;.868,-1.5037,0;;2.6938,.311,0;2.6938,-1.3184,0;-2.3855,1.368,0;-2.0155,.0032,0;-1.5181,.8706,0;-.6475,2.3887,0;7.2963,-1.5034,0;7.2961,.4966,0;-1.7369,-3.0073,0;-2.6017,-3.5094,0;7.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;-2.8829,.5006,0;8.2962,-.5033,0;-.872,-2.5053,0;-2.0996,-4.3742,0;-3.1037,-2.6446,0;2.1723,-4.2532,0;.8772,-5.0088,0;2.1719,-2.7538,0;6.0493,.7967,0;6.0494,-1.8036,0;4.5447,.7977,0;4.5449,-1.8048,0;-.4281,-4.2606,0;.868,1.0079,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-2.1367,1.8018,0;-2.8192,1.6168,0;-2.2643,-.4306,0;-1.5818,-.2456,0;-1.0812,2.6374,0;-.2138,2.1399,0;-.3988,2.8224,0;6.7963,-1.5034,0;7.7963,-1.5033,0;7.2963,-2.0034,0;7.7961,.4967,0;6.7961,.4966,0;7.2961,.9966,0;-1.9879,-2.5749,0;-1.4858,-3.4398,0;-3.0341,-3.7604,0;8.5462,-.9363,0;
Duplicates	CHEMBL5197585
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197585.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197585.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197585.sdf