CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192371 (2534742)

Formula C₂₇H₂₇F₂N₃O₄

MW 495.53

InChIKey PVQRSMNJTRDLDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

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 3.17

logP 4.5471

PSA 82.97

MR 134.692

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.08936

PM7_Total_Energy_ev -6351.18191

PM7_Electronic_Energy_ev -56722.07698

PM7_Dipole_Debye 8.65454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 479.01

PM7_COSMO_Volue_cubic_ang 577.17

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 3.031578947368421

OPENEYE_Name 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-~{N},~{N}-dimethyl-1-oxo-3~{H}-pyrrolo[3,4-c]pyridine-6-carboxamide

SMILES c1ccc(c(c1)c2c3c(cc(n2)C(=O)N(C)C)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(=O)N(C)C)F

InChI 1/C27H27F2N3O4/c1-27(2,35)16-9-11-17(12-10-16)32-14-20-19(25(32)33)13-21(26(34)31(3)4)30-24(20)18-7-5-6-8-22(18)36-15-23(28)29/h5-13,23,35H,14-15H2,1-4H3

InChI_3D 1S/C27H27F2N3O4/c1-27(2,35)16-9-11-17(12-10-16)32-14-20-19(25(32)33)13-21(26(34)31(3)4)30-24(20)18-7-5-6-8-22(18)36-15-23(28)29/h5-13,23,35H,14-15H2,1-4H3

AuxInfo 1/0/N:21,22,23,24,1,2,3,8,4,5,6,7,9,20,25,13,14,10,11,12,17,15,26,16,18,19,27,35,36,28,30,29,31,32,33,34/E:(1,2)(3,4)(9,10)(11,12)(28,29)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s17;s12;;;;;;s25;s13s21s22;s16d17;s14s18s20;s19s23s24;d18;d19;s27;s15s25;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;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;-.8675,.4975,0;2.6938,-1.3184,0;7.2963,-1.5034,0;7.2961,.4966,0;-1.7291,-1.005,0;-2.5995,.4924,0;-1.7369,-3.0073,0;-2.6017,-3.5094,0;7.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;-1.732,-.005,0;3.0029,1.262,0;-.8704,1.4975,0;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;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;-1.2291,-1.0036,0;-1.7277,-1.505,0;-2.2291,-1.0065,0;-2.8483,.0587,0;-2.3508,.9262,0;-3.0333,.7412,0;-1.9879,-2.5749,0;-1.4858,-3.4398,0;-3.0341,-3.7604,0;8.5462,-.9363,0;

Duplicates CHEMBL5192371

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192371.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192371.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192371.sdf

Formula	C₂₇H₂₇F₂N₃O₄
MW	495.53
InChIKey	PVQRSMNJTRDLDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
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	3.17
logP	4.5471
PSA	82.97
MR	134.692
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.08936
PM7_Total_Energy_ev	-6351.18191
PM7_Electronic_Energy_ev	-56722.07698
PM7_Dipole_Debye	8.65454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	479.01
PM7_COSMO_Volue_cubic_ang	577.17
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	3.031578947368421
OPENEYE_Name	4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-~{N},~{N}-dimethyl-1-oxo-3~{H}-pyrrolo[3,4-c]pyridine-6-carboxamide
SMILES	c1ccc(c(c1)c2c3c(cc(n2)C(=O)N(C)C)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(=O)N(C)C)F
InChI	1/C27H27F2N3O4/c1-27(2,35)16-9-11-17(12-10-16)32-14-20-19(25(32)33)13-21(26(34)31(3)4)30-24(20)18-7-5-6-8-22(18)36-15-23(28)29/h5-13,23,35H,14-15H2,1-4H3
InChI_3D	1S/C27H27F2N3O4/c1-27(2,35)16-9-11-17(12-10-16)32-14-20-19(25(32)33)13-21(26(34)31(3)4)30-24(20)18-7-5-6-8-22(18)36-15-23(28)29/h5-13,23,35H,14-15H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,1,2,3,8,4,5,6,7,9,20,25,13,14,10,11,12,17,15,26,16,18,19,27,35,36,28,30,29,31,32,33,34/E:(1,2)(3,4)(9,10)(11,12)(28,29)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s17;s12;;;;;;s25;s13s21s22;s16d17;s14s18s20;s19s23s24;d18;d19;s27;s15s25;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;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;-.8675,.4975,0;2.6938,-1.3184,0;7.2963,-1.5034,0;7.2961,.4966,0;-1.7291,-1.005,0;-2.5995,.4924,0;-1.7369,-3.0073,0;-2.6017,-3.5094,0;7.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;-1.732,-.005,0;3.0029,1.262,0;-.8704,1.4975,0;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;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;-1.2291,-1.0036,0;-1.7277,-1.505,0;-2.2291,-1.0065,0;-2.8483,.0587,0;-2.3508,.9262,0;-3.0333,.7412,0;-1.9879,-2.5749,0;-1.4858,-3.4398,0;-3.0341,-3.7604,0;8.5462,-.9363,0;
Duplicates	CHEMBL5192371
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192371.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192371.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192371.sdf