CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186505 (2528359)

Formula C₃₀H₃₂F₂N₂O₃

MW 506.59

InChIKey GCCYKMQBBRQCSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

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 2

XLogP3 0

XLogP 5.85

logP 6.893

PSA 62.66

MR 143.681

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.25818

PM7_Total_Energy_ev -6306.41218

PM7_Electronic_Energy_ev -58816.99252

PM7_Dipole_Debye 4.52858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 501.06

PM7_COSMO_Volue_cubic_ang 604.23

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.729527356794246

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

SMILES c1ccc(c(c1)c2c3c(cc(n2)C4CCCCC4)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)C1CCCCC1)F

InChI 1/C30H32F2N2O3/c1-30(2,36)20-12-14-21(15-13-20)34-17-24-23(29(34)35)16-25(19-8-4-3-5-9-19)33-28(24)22-10-6-7-11-26(22)37-18-27(31)32/h6-7,10-16,19,27,36H,3-5,8-9,17-18H2,1-2H3

InChI_3D 1S/C30H32F2N2O3/c1-30(2,36)20-12-14-21(15-13-20)34-17-24-23(29(34)35)16-25(19-8-4-3-5-9-19)33-28(24)22-10-6-7-11-26(22)37-18-27(31)32/h6-7,10-16,19,27,36H,3-5,8-9,17-18H2,1-2H3

AuxInfo 1/0/N:26,27,20,21,22,1,2,23,24,3,8,4,5,6,7,9,19,28,25,13,14,10,11,12,17,15,29,16,18,30,36,37,31,32,33,34,35/E:(1,2)(4,5)(8,9)(12,13)(14,15)(31,32)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;s20;s20;s21;s22;s17s23s24;;;;s28;s13s26s27;s16d17;s14s18s19;d18;s30;s15s28;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;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;-3.4962,.5118,0;-2.8519,-.253,0;-3.1615,1.4542,0;-1.8628,-.0736,0;-2.1724,1.6336,0;-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;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;-3.9307,.7593,0;-3.8161,.1276,0;-3.2842,-.5042,0;-2.6791,-.7221,0;-3.1644,1.9542,0;-3.6545,1.5377,0;-1.8614,-.5736,0;-1.3703,-.1599,0;-1.7416,1.8874,0;-2.3467,2.1022,0;-1.1993,1.2558,0;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 CHEMBL5186505

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186505.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186505.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186505.sdf

Formula	C₃₀H₃₂F₂N₂O₃
MW	506.59
InChIKey	GCCYKMQBBRQCSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
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	2
XLogP3	0
XLogP	5.85
logP	6.893
PSA	62.66
MR	143.681
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.25818
PM7_Total_Energy_ev	-6306.41218
PM7_Electronic_Energy_ev	-58816.99252
PM7_Dipole_Debye	4.52858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	501.06
PM7_COSMO_Volue_cubic_ang	604.23
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.729527356794246
OPENEYE_Name	6-cyclohexyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-3~{H}-pyrrolo[3,4-c]pyridin-1-one
SMILES	c1ccc(c(c1)c2c3c(cc(n2)C4CCCCC4)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)C1CCCCC1)F
InChI	1/C30H32F2N2O3/c1-30(2,36)20-12-14-21(15-13-20)34-17-24-23(29(34)35)16-25(19-8-4-3-5-9-19)33-28(24)22-10-6-7-11-26(22)37-18-27(31)32/h6-7,10-16,19,27,36H,3-5,8-9,17-18H2,1-2H3
InChI_3D	1S/C30H32F2N2O3/c1-30(2,36)20-12-14-21(15-13-20)34-17-24-23(29(34)35)16-25(19-8-4-3-5-9-19)33-28(24)22-10-6-7-11-26(22)37-18-27(31)32/h6-7,10-16,19,27,36H,3-5,8-9,17-18H2,1-2H3
AuxInfo	1/0/N:26,27,20,21,22,1,2,23,24,3,8,4,5,6,7,9,19,28,25,13,14,10,11,12,17,15,29,16,18,30,36,37,31,32,33,34,35/E:(1,2)(4,5)(8,9)(12,13)(14,15)(31,32)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;s20;s20;s21;s22;s17s23s24;;;;s28;s13s26s27;s16d17;s14s18s19;d18;s30;s15s28;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;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;-3.4962,.5118,0;-2.8519,-.253,0;-3.1615,1.4542,0;-1.8628,-.0736,0;-2.1724,1.6336,0;-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;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;-3.9307,.7593,0;-3.8161,.1276,0;-3.2842,-.5042,0;-2.6791,-.7221,0;-3.1644,1.9542,0;-3.6545,1.5377,0;-1.8614,-.5736,0;-1.3703,-.1599,0;-1.7416,1.8874,0;-2.3467,2.1022,0;-1.1993,1.2558,0;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	CHEMBL5186505
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186505.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186505.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186505.sdf