CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111820_p0 (12908)

Formula C₃₀H₃₂F₂N₄O₃

MW 534.61

InChIKey OFKJZTZWKLEUHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 4.2785

PSA 69.36

MR 147.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.66577

PM7_Total_Energy_ev -6678.34037

PM7_Electronic_Energy_ev -63820.76111

PM7_Dipole_Debye 5.36811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 522.72

PM7_COSMO_Volue_cubic_ang 639.98

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 2.864246407576747

OPENEYE_Name 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2~{S})-2-[methyl-[2-(2-pyridyl)ethyl]amino]propyl]pyrimidine-2,4-dione

SMILES c1ccnc(c1)CCN(C)C(C)Cn2c(=O)c(c(n(c2=O)Cc3c(cccc3F)F)C)c4cccc(c4)OC

Canonical_SMILES COc1cccc(c1)c1c(=O)n(C[C@@H](N(CCc2ccccn2)C)C)c(=O)n(c1C)Cc1c(F)cccc1F

InChI 1/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3

InChI_3D 1S/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/t20-/m0/s1

AuxInfo 1/0/N:23,22,24,25,1,4,2,3,5,9,6,7,8,27,11,29,10,28,26,30,19,12,17,14,13,15,16,18,20,21,38,39,31,34,32,33,35,36,37/E:(12,13)(26,27)(31,32)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;d3;s3;s1;;s4;s5d10;;d6s10;s7d13;d8s13;d9;s12;d18;s18;;s19;;;;s13;s17;;s27;s23s28;d11s17;s19s21s26;s20s21s28;s24s29s30;d20;d21;s14s25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;.2334,9.878,0;7.8247,9.506,0;-.8675,.4975,0;1.0972,9.3741,0;-.638,9.3768,0;6.9565,10.0023,0;7.8261,8.5008,0;.8675,.4975,0;.2271,7.8729,0;-.8675,1.5027,0;1.0984,8.374,0;6.0911,8.4984,0;-.6455,8.3717,0;6.0897,9.5036,0;6.9593,7.9919,0;.8675,1.5027,0;2.6138,7.4988,0;3.485,7.9999,0;2.615,6.4988,0;4.3501,6.4962,0;3.4837,8.9999,0;2.4729,3.998,0;4.3345,2.4925,0;-1.514,6.8731,0;5.2243,7.9998,0;1.735,2.0001,0;3.4759,4.995,0;2.6025,2.4976,0;3.4729,3.995,0;0,2.0104,0;4.3575,7.5011,0;3.4788,5.995,0;3.47,2.995,0;1.7482,6.0001,0;5.2139,5.9923,0;-1.5124,7.8731,0;5.2237,10.0037,0;6.9607,6.9919,0;0,-.5,0;.2349,10.378,0;8.257,9.7572,0;-1.3001,.2469,0;1.5306,9.6234,0;-1.0698,9.6288,0;6.9558,10.5023,0;8.2602,8.2527,0;1.3001,.2469,0;.2277,7.3729,0;-1.3012,1.7514,0;2.9837,8.9993,0;3.9837,9.0006,0;3.483,9.4999,0;2.4744,4.498,0;2.4715,3.498,0;1.9729,3.9994,0;4.5858,2.9247,0;4.0833,2.0602,0;4.7668,2.2412,0;-1.014,6.8723,0;-2.014,6.874,0;-1.5148,6.3731,0;5.4736,7.5664,0;4.9749,8.4332,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9759,4.9965,0;3.9759,4.9935,0;2.3538,2.9313,0;2.8512,2.0638,0;3.9729,3.9935,0;

Duplicates CHEMBL111820_p0;CHEMBL321376_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p0.sdf

Formula	C₃₀H₃₂F₂N₄O₃
MW	534.61
InChIKey	OFKJZTZWKLEUHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	4.2785
PSA	69.36
MR	147.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.66577
PM7_Total_Energy_ev	-6678.34037
PM7_Electronic_Energy_ev	-63820.76111
PM7_Dipole_Debye	5.36811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	522.72
PM7_COSMO_Volue_cubic_ang	639.98
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	2.864246407576747
OPENEYE_Name	1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2~{S})-2-[methyl-[2-(2-pyridyl)ethyl]amino]propyl]pyrimidine-2,4-dione
SMILES	c1ccnc(c1)CCN(C)C(C)Cn2c(=O)c(c(n(c2=O)Cc3c(cccc3F)F)C)c4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)c1c(=O)n(C[C@@H](N(CCc2ccccn2)C)C)c(=O)n(c1C)Cc1c(F)cccc1F
InChI	1/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3
InChI_3D	1S/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/t20-/m0/s1
AuxInfo	1/0/N:23,22,24,25,1,4,2,3,5,9,6,7,8,27,11,29,10,28,26,30,19,12,17,14,13,15,16,18,20,21,38,39,31,34,32,33,35,36,37/E:(12,13)(26,27)(31,32)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;d3;s3;s1;;s4;s5d10;;d6s10;s7d13;d8s13;d9;s12;d18;s18;;s19;;;;s13;s17;;s27;s23s28;d11s17;s19s21s26;s20s21s28;s24s29s30;d20;d21;s14s25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;.2334,9.878,0;7.8247,9.506,0;-.8675,.4975,0;1.0972,9.3741,0;-.638,9.3768,0;6.9565,10.0023,0;7.8261,8.5008,0;.8675,.4975,0;.2271,7.8729,0;-.8675,1.5027,0;1.0984,8.374,0;6.0911,8.4984,0;-.6455,8.3717,0;6.0897,9.5036,0;6.9593,7.9919,0;.8675,1.5027,0;2.6138,7.4988,0;3.485,7.9999,0;2.615,6.4988,0;4.3501,6.4962,0;3.4837,8.9999,0;2.4729,3.998,0;4.3345,2.4925,0;-1.514,6.8731,0;5.2243,7.9998,0;1.735,2.0001,0;3.4759,4.995,0;2.6025,2.4976,0;3.4729,3.995,0;0,2.0104,0;4.3575,7.5011,0;3.4788,5.995,0;3.47,2.995,0;1.7482,6.0001,0;5.2139,5.9923,0;-1.5124,7.8731,0;5.2237,10.0037,0;6.9607,6.9919,0;0,-.5,0;.2349,10.378,0;8.257,9.7572,0;-1.3001,.2469,0;1.5306,9.6234,0;-1.0698,9.6288,0;6.9558,10.5023,0;8.2602,8.2527,0;1.3001,.2469,0;.2277,7.3729,0;-1.3012,1.7514,0;2.9837,8.9993,0;3.9837,9.0006,0;3.483,9.4999,0;2.4744,4.498,0;2.4715,3.498,0;1.9729,3.9994,0;4.5858,2.9247,0;4.0833,2.0602,0;4.7668,2.2412,0;-1.014,6.8723,0;-2.014,6.874,0;-1.5148,6.3731,0;5.4736,7.5664,0;4.9749,8.4332,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9759,4.9965,0;3.9759,4.9935,0;2.3538,2.9313,0;2.8512,2.0638,0;3.9729,3.9935,0;
Duplicates	CHEMBL111820_p0;CHEMBL321376_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p0.sdf