CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193757 (2536294)

Formula C₂₇H₂₇F₃N₂O₃

MW 484.52

InChIKey YKUWUGHPGADOEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 6.0499

PSA 62.66

MR 131.308

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.12762

PM7_Total_Energy_ev -6335.89542

PM7_Electronic_Energy_ev -55085.25308

PM7_Dipole_Debye 6.39073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 470.86

PM7_COSMO_Volue_cubic_ang 565.52

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 2.858037900402023

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

SMILES c1ccc(c(c1)c2c3c(cc(n2)C(C)(C)F)C(=O)N(C3)c4ccc(cc4)C(C)(C)O)OCC(F)F

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

InChI 1/C27H27F3N2O3/c1-26(2,30)22-13-19-20(24(31-22)18-7-5-6-8-21(18)35-15-23(28)29)14-32(25(19)33)17-11-9-16(10-12-17)27(3,4)34/h5-13,23,34H,14-15H2,1-4H3

InChI_3D 1S/C27H27F3N2O3/c1-26(2,30)22-13-19-20(24(31-22)18-7-5-6-8-21(18)35-15-23(28)29)14-32(25(19)33)17-11-9-16(10-12-17)27(3,4)34/h5-13,23,34H,14-15H2,1-4H3

AuxInfo 1/0/N:22,23,20,21,1,2,3,8,4,5,6,7,9,19,24,13,14,10,11,12,15,17,25,16,18,27,26,33,34,35,28,29,30,31,32/E:(1,2)(3,4)(9,10)(11,12)(28,29)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;;;;s24;s13s20s21;s17s22s23;s16d17;s14s18s19;d18;s26;s15s24;s25;s25;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s31;/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;7.2963,-1.5034,0;7.2961,.4966,0;-.37,1.365,0;-1.365,-.37,0;-1.7369,-3.0073,0;-2.6017,-3.5094,0;7.2962,-.5034,0;-.8675,.4975,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;8.2962,-.5033,0;-.872,-2.5053,0;-2.0996,-4.3742,0;-3.1037,-2.6446,0;-1.735,.995,0;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;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;-.8037,1.6137,0;.0637,1.1162,0;-.1213,1.7987,0;-1.7987,-.1213,0;-.9312,-.6187,0;-1.6137,-.8037,0;-1.9879,-2.5749,0;-1.4858,-3.4398,0;-3.0341,-3.7604,0;8.5462,-.9363,0;

Duplicates CHEMBL5193757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193757.sdf

Formula	C₂₇H₂₇F₃N₂O₃
MW	484.52
InChIKey	YKUWUGHPGADOEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	6.0499
PSA	62.66
MR	131.308
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.12762
PM7_Total_Energy_ev	-6335.89542
PM7_Electronic_Energy_ev	-55085.25308
PM7_Dipole_Debye	6.39073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	470.86
PM7_COSMO_Volue_cubic_ang	565.52
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	2.858037900402023
OPENEYE_Name	4-[2-(2,2-difluoroethoxy)phenyl]-6-(1-fluoro-1-methyl-ethyl)-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-3~{H}-pyrrolo[3,4-c]pyridin-1-one
SMILES	c1ccc(c(c1)c2c3c(cc(n2)C(C)(C)F)C(=O)N(C3)c4ccc(cc4)C(C)(C)O)OCC(F)F
Canonical_SMILES	FC(COc1ccccc1c1nc(cc2c1CN(C2=O)c1ccc(cc1)C(O)(C)C)C(F)(C)C)F
InChI	1/C27H27F3N2O3/c1-26(2,30)22-13-19-20(24(31-22)18-7-5-6-8-21(18)35-15-23(28)29)14-32(25(19)33)17-11-9-16(10-12-17)27(3,4)34/h5-13,23,34H,14-15H2,1-4H3
InChI_3D	1S/C27H27F3N2O3/c1-26(2,30)22-13-19-20(24(31-22)18-7-5-6-8-21(18)35-15-23(28)29)14-32(25(19)33)17-11-9-16(10-12-17)27(3,4)34/h5-13,23,34H,14-15H2,1-4H3
AuxInfo	1/0/N:22,23,20,21,1,2,3,8,4,5,6,7,9,19,24,13,14,10,11,12,15,17,25,16,18,27,26,33,34,35,28,29,30,31,32/E:(1,2)(3,4)(9,10)(11,12)(28,29)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;;;;s24;s13s20s21;s17s22s23;s16d17;s14s18s19;d18;s26;s15s24;s25;s25;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s31;/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;7.2963,-1.5034,0;7.2961,.4966,0;-.37,1.365,0;-1.365,-.37,0;-1.7369,-3.0073,0;-2.6017,-3.5094,0;7.2962,-.5034,0;-.8675,.4975,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;8.2962,-.5033,0;-.872,-2.5053,0;-2.0996,-4.3742,0;-3.1037,-2.6446,0;-1.735,.995,0;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;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;-.8037,1.6137,0;.0637,1.1162,0;-.1213,1.7987,0;-1.7987,-.1213,0;-.9312,-.6187,0;-1.6137,-.8037,0;-1.9879,-2.5749,0;-1.4858,-3.4398,0;-3.0341,-3.7604,0;8.5462,-.9363,0;
Duplicates	CHEMBL5193757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193757.sdf