CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198393 (2541315)

Formula C₂₅H₂₂F₄N₂O₃

MW 474.46

InChIKey HUVZVKMDHMFFJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

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 4.31

logP 5.7829

PSA 62.66

MR 121.862

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.55963

PM7_Total_Energy_ev -6487.87911

PM7_Electronic_Energy_ev -52949.80881

PM7_Dipole_Debye 4.65014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 446.2

PM7_COSMO_Volue_cubic_ang 530.73

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.31936164983165

OPENEYE_Name 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-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(F)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)F)F

InChI 1/C25H22F4N2O3/c1-25(2,33)14-7-9-15(10-8-14)31-12-18-17(24(31)32)11-19(23(28)29)30-22(18)16-5-3-4-6-20(16)34-13-21(26)27/h3-11,21,23,33H,12-13H2,1-2H3

InChI_3D 1S/C25H22F4N2O3/c1-25(2,33)14-7-9-15(10-8-14)31-12-18-17(24(31)32)11-19(23(28)29)30-22(18)16-5-3-4-6-20(16)34-13-21(26)27/h3-11,21,23,33H,12-13H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,8,4,5,6,7,9,19,22,13,14,10,11,12,17,15,24,16,23,18,25,33,34,31,32,26,27,28,29,30/E:(1,2)(7,8)(9,10)(26,27)(28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;;s17;s22;s13s20s21;s16d17;s14s18s19;d18;s25;s15s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s29;/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;-1.7369,-3.0073,0;-.8675,.4975,0;-2.6017,-3.5094,0;7.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;8.2962,-.5033,0;-.872,-2.5053,0;-1.365,-.37,0;-.37,1.365,0;-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;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;-1.3012,.7462,0;-3.0341,-3.7604,0;8.5462,-.9363,0;

Duplicates CHEMBL5198393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198393.sdf

Formula	C₂₅H₂₂F₄N₂O₃
MW	474.46
InChIKey	HUVZVKMDHMFFJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
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	4.31
logP	5.7829
PSA	62.66
MR	121.862
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.55963
PM7_Total_Energy_ev	-6487.87911
PM7_Electronic_Energy_ev	-52949.80881
PM7_Dipole_Debye	4.65014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	446.2
PM7_COSMO_Volue_cubic_ang	530.73
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.31936164983165
OPENEYE_Name	4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-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(F)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)F)F
InChI	1/C25H22F4N2O3/c1-25(2,33)14-7-9-15(10-8-14)31-12-18-17(24(31)32)11-19(23(28)29)30-22(18)16-5-3-4-6-20(16)34-13-21(26)27/h3-11,21,23,33H,12-13H2,1-2H3
InChI_3D	1S/C25H22F4N2O3/c1-25(2,33)14-7-9-15(10-8-14)31-12-18-17(24(31)32)11-19(23(28)29)30-22(18)16-5-3-4-6-20(16)34-13-21(26)27/h3-11,21,23,33H,12-13H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,8,4,5,6,7,9,19,22,13,14,10,11,12,17,15,24,16,23,18,25,33,34,31,32,26,27,28,29,30/E:(1,2)(7,8)(9,10)(26,27)(28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;;s17;s22;s13s20s21;s16d17;s14s18s19;d18;s25;s15s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s29;/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;-1.7369,-3.0073,0;-.8675,.4975,0;-2.6017,-3.5094,0;7.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;8.2962,-.5033,0;-.872,-2.5053,0;-1.365,-.37,0;-.37,1.365,0;-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;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;-1.3012,.7462,0;-3.0341,-3.7604,0;8.5462,-.9363,0;
Duplicates	CHEMBL5198393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198393.sdf