CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185095 (2526854)

Formula C₂₉H₃₀F₂N₂O₄

MW 508.57

InChIKey RJAZVGFZTDXJBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

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 1

XLogP3 0

XLogP 4.12

logP 5.7393

PSA 71.89

MR 139.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.24965

PM7_Total_Energy_ev -6451.35425

PM7_Electronic_Energy_ev -59581.31907

PM7_Dipole_Debye 1.71989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 489.13

PM7_COSMO_Volue_cubic_ang 602.22

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.934052106502682

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

SMILES c1ccc(c(c1)c2c3c(cc(n2)C4CCOCC4)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)C1CCOCC1)F

InChI 1/C29H30F2N2O4/c1-29(2,35)19-7-9-20(10-8-19)33-16-23-22(28(33)34)15-24(18-11-13-36-14-12-18)32-27(23)21-5-3-4-6-25(21)37-17-26(30)31/h3-10,15,18,26,35H,11-14,16-17H2,1-2H3

InChI_3D 1S/C29H30F2N2O4/c1-29(2,35)19-7-9-20(10-8-19)33-16-23-22(28(33)34)15-24(18-11-13-36-14-12-18)32-27(23)21-5-3-4-6-25(21)37-17-26(30)31/h3-10,15,18,26,35H,11-14,16-17H2,1-2H3

AuxInfo 1/0/N:25,26,1,2,3,8,4,5,6,7,20,21,22,23,9,19,27,24,13,14,10,11,12,17,15,28,16,18,29,36,37,30,31,32,34,33,35/E:(1,2)(7,8)(9,10)(11,12)(13,14)(30,31)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;s20;s21;s17s20s21;;;;s27;s13s25s26;s16d17;s14s18s19;d18;s22s23;s29;s15s27;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s34;/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;-2.1602,1.6373,0;-1.8556,-.0708,0;-3.1497,1.4608,0;-2.8451,-.2473,0;-1.5181,.8706,0;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;-3.4973,.5176,0;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;-1.7271,1.8873,0;-2.3316,2.1069,0;-1.8541,-.5708,0;-1.3628,-.1557,0;-3.1497,1.9608,0;-3.642,1.5486,0;-3.2767,-.4998,0;-2.6723,-.7164,0;-1.1971,1.2539,0;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 CHEMBL5185095

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185095.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185095.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185095.sdf

Formula	C₂₉H₃₀F₂N₂O₄
MW	508.57
InChIKey	RJAZVGFZTDXJBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
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	1
XLogP3	0
XLogP	4.12
logP	5.7393
PSA	71.89
MR	139.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.24965
PM7_Total_Energy_ev	-6451.35425
PM7_Electronic_Energy_ev	-59581.31907
PM7_Dipole_Debye	1.71989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	489.13
PM7_COSMO_Volue_cubic_ang	602.22
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.934052106502682
OPENEYE_Name	4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-6-tetrahydropyran-4-yl-3~{H}-pyrrolo[3,4-c]pyridin-1-one
SMILES	c1ccc(c(c1)c2c3c(cc(n2)C4CCOCC4)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)C1CCOCC1)F
InChI	1/C29H30F2N2O4/c1-29(2,35)19-7-9-20(10-8-19)33-16-23-22(28(33)34)15-24(18-11-13-36-14-12-18)32-27(23)21-5-3-4-6-25(21)37-17-26(30)31/h3-10,15,18,26,35H,11-14,16-17H2,1-2H3
InChI_3D	1S/C29H30F2N2O4/c1-29(2,35)19-7-9-20(10-8-19)33-16-23-22(28(33)34)15-24(18-11-13-36-14-12-18)32-27(23)21-5-3-4-6-25(21)37-17-26(30)31/h3-10,15,18,26,35H,11-14,16-17H2,1-2H3
AuxInfo	1/0/N:25,26,1,2,3,8,4,5,6,7,20,21,22,23,9,19,27,24,13,14,10,11,12,17,15,28,16,18,29,36,37,30,31,32,34,33,35/E:(1,2)(7,8)(9,10)(11,12)(13,14)(30,31)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;s20;s21;s17s20s21;;;;s27;s13s25s26;s16d17;s14s18s19;d18;s22s23;s29;s15s27;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s34;/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;-2.1602,1.6373,0;-1.8556,-.0708,0;-3.1497,1.4608,0;-2.8451,-.2473,0;-1.5181,.8706,0;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;-3.4973,.5176,0;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;-1.7271,1.8873,0;-2.3316,2.1069,0;-1.8541,-.5708,0;-1.3628,-.1557,0;-3.1497,1.9608,0;-3.642,1.5486,0;-3.2767,-.4998,0;-2.6723,-.7164,0;-1.1971,1.2539,0;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	CHEMBL5185095
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185095.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185095.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185095.sdf