CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192122 (2534488)

Formula C₂₄H₂₁F₂N₃O₄

MW 453.45

InChIKey SMMRCJGCUYDFOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.7648

PSA 75.47

MR 119.922

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.2504

PM7_Total_Energy_ev -5901.1959

PM7_Electronic_Energy_ev -47806.90409

PM7_Dipole_Debye 3.16393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 444.18

PM7_COSMO_Volue_cubic_ang 509.09

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -5.125

PM7_Electronigativity_ev 5.125

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.3751766897969673

OPENEYE_Name 8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-(4-methoxy-2-methyl-phenyl)pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(cc(c1c2cc3cnc(nc3n(c2=O)c4ccc(cc4)OC(F)F)OCC)C)OC

Canonical_SMILES CCOc1ncc2c(n1)n(c1ccc(cc1)OC(F)F)c(=O)c(c2)c1ccc(cc1C)OC

InChI 1/C24H21F2N3O4/c1-4-32-24-27-13-15-12-20(19-10-9-18(31-3)11-14(19)2)22(30)29(21(15)28-24)16-5-7-17(8-6-16)33-23(25)26/h5-13,23H,4H2,1-3H3

InChI_3D 1S/C24H21F2N3O4/c1-4-32-24-27-13-15-12-20(19-10-9-18(31-3)11-14(19)2)22(30)29(21(15)28-24)16-5-7-17(8-6-16)33-23(25)26/h5-13,23H,4H2,1-3H3

AuxInfo 1/0/N:21,20,22,23,2,3,5,6,4,1,7,17,8,11,10,12,13,14,9,18,15,19,24,16,32,33,25,26,27,28,29,31,30/E:(5,6)(7,8)(25,26)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;d8;s7d9;s2d3;s5d6;s4d7;s10;;s10;s9d17;s18;s11;;;s21;;s8d16;d15s16;s12s15s19;d19;s14s22;s13s24;s16s23;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:2.3787,1.3788,0;-.0037,-1.9987,0;-1.7387,-1.9985,0;3.2491,1.8816,0;-.0038,-3.0039,0;-1.7388,-3.0037,0;2.3812,3.384,0;-2.6069,1.5113,0;1.514,1.8811,0;-1.739,1.0035,0;1.5108,2.8811,0;-.8711,-1.5011,0;-.8714,-3.5115,0;3.2548,2.8868,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;.644,3.3796,0;-3.9877,-1.8779,0;4.1204,4.387,0;-4.9877,-1.8793,0;-.0055,-5.0116,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;.866,-.5001,0;4.1207,3.387,0;-.8715,-4.5115,0;-4.9891,-.8794,0;-.5056,-5.8776,0;.8605,-5.5117,0;2.3782,.8788,0;.429,-1.7481,0;-2.1713,-1.7478,0;3.6815,1.6305,0;.4299,-3.2527,0;-2.1726,-3.2524,0;2.3796,3.884,0;-2.6069,2.0113,0;-.8749,2.0102,0;.8932,3.8131,0;.3947,2.9462,0;.2105,3.6289,0;-3.9884,-1.3779,0;-3.987,-2.3779,0;-3.4877,-1.8772,0;3.6204,4.3869,0;4.6204,4.3871,0;4.1203,4.887,0;-5.4877,-1.8801,0;-4.987,-2.3793,0;.2445,-4.5786,0;

Duplicates CHEMBL5192122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192122.sdf

Formula	C₂₄H₂₁F₂N₃O₄
MW	453.45
InChIKey	SMMRCJGCUYDFOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.7648
PSA	75.47
MR	119.922
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.2504
PM7_Total_Energy_ev	-5901.1959
PM7_Electronic_Energy_ev	-47806.90409
PM7_Dipole_Debye	3.16393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	444.18
PM7_COSMO_Volue_cubic_ang	509.09
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-5.125
PM7_Electronigativity_ev	5.125
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.3751766897969673
OPENEYE_Name	8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-(4-methoxy-2-methyl-phenyl)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(cc(c1c2cc3cnc(nc3n(c2=O)c4ccc(cc4)OC(F)F)OCC)C)OC
Canonical_SMILES	CCOc1ncc2c(n1)n(c1ccc(cc1)OC(F)F)c(=O)c(c2)c1ccc(cc1C)OC
InChI	1/C24H21F2N3O4/c1-4-32-24-27-13-15-12-20(19-10-9-18(31-3)11-14(19)2)22(30)29(21(15)28-24)16-5-7-17(8-6-16)33-23(25)26/h5-13,23H,4H2,1-3H3
InChI_3D	1S/C24H21F2N3O4/c1-4-32-24-27-13-15-12-20(19-10-9-18(31-3)11-14(19)2)22(30)29(21(15)28-24)16-5-7-17(8-6-16)33-23(25)26/h5-13,23H,4H2,1-3H3
AuxInfo	1/0/N:21,20,22,23,2,3,5,6,4,1,7,17,8,11,10,12,13,14,9,18,15,19,24,16,32,33,25,26,27,28,29,31,30/E:(5,6)(7,8)(25,26)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;d8;s7d9;s2d3;s5d6;s4d7;s10;;s10;s9d17;s18;s11;;;s21;;s8d16;d15s16;s12s15s19;d19;s14s22;s13s24;s16s23;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:2.3787,1.3788,0;-.0037,-1.9987,0;-1.7387,-1.9985,0;3.2491,1.8816,0;-.0038,-3.0039,0;-1.7388,-3.0037,0;2.3812,3.384,0;-2.6069,1.5113,0;1.514,1.8811,0;-1.739,1.0035,0;1.5108,2.8811,0;-.8711,-1.5011,0;-.8714,-3.5115,0;3.2548,2.8868,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;.644,3.3796,0;-3.9877,-1.8779,0;4.1204,4.387,0;-4.9877,-1.8793,0;-.0055,-5.0116,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;.866,-.5001,0;4.1207,3.387,0;-.8715,-4.5115,0;-4.9891,-.8794,0;-.5056,-5.8776,0;.8605,-5.5117,0;2.3782,.8788,0;.429,-1.7481,0;-2.1713,-1.7478,0;3.6815,1.6305,0;.4299,-3.2527,0;-2.1726,-3.2524,0;2.3796,3.884,0;-2.6069,2.0113,0;-.8749,2.0102,0;.8932,3.8131,0;.3947,2.9462,0;.2105,3.6289,0;-3.9884,-1.3779,0;-3.987,-2.3779,0;-3.4877,-1.8772,0;3.6204,4.3869,0;4.6204,4.3871,0;4.1203,4.887,0;-5.4877,-1.8801,0;-4.987,-2.3793,0;.2445,-4.5786,0;
Duplicates	CHEMBL5192122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192122.sdf