CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111980_p0 (13096)

Formula C₂₉H₂₈F₃N₃O₃

MW 523.56

InChIKey VUIUYLRWRNMOSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 5.2013

PSA 65.26

MR 140.451

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.7668

PM7_Total_Energy_ev -6780.89054

PM7_Electronic_Energy_ev -66404.91267

PM7_Dipole_Debye 6.35474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 451.78

PM7_COSMO_Volue_cubic_ang 625.83

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.8000432625458225

OPENEYE_Name 1-[(2,6-difluorophenyl)methyl]-3-[(1~{R})-2-[(2-fluorophenyl)methylamino]-1-methyl-ethyl]-5-(3-methoxyphenyl)-6-methyl-pyrimidine-2,4-dione

SMILES c1ccc(c(c1)CNCC(C)n2c(=O)c(c(n(c2=O)Cc3c(cccc3F)F)C)c4cccc(c4)OC)F

Canonical_SMILES COc1cccc(c1)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(c1=O)[C@@H](CNCc1ccccc1F)C

InChI 1/C29H28F3N3O3/c1-18(15-33-16-21-8-4-5-11-24(21)30)35-28(36)27(20-9-6-10-22(14-20)38-3)19(2)34(29(35)37)17-23-25(31)12-7-13-26(23)32/h4-14,18,33H,15-17H2,1-3H3

InChI_3D 1S/C29H28F3N3O3/c1-18(15-33-16-21-8-4-5-11-24(21)30)35-28(36)27(20-9-6-10-22(14-20)38-3)19(2)34(29(35)37)17-23-25(31)12-7-13-26(23)32/h4-14,18,33H,15-17H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:24,23,25,1,2,3,4,6,5,7,8,9,10,11,28,27,26,29,20,12,13,15,14,16,17,18,19,21,22,36,37,38,32,30,31,33,34,35/E:(12,13)(25,26)(31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s2;d4;s4;;s5d11;d6;;d7s11;d8s13;s9d14;d10s14;s12;d19;s19;;s20;;;s14;s13;;s24s28;s20s22s26;s21s22s29;s27s28;d21;d22;s15s25;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;/rC:5.847,-5.3808,0;4.9832,-5.8846,0;-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;5.8483,-4.3807,0;-2.6004,-1.5063,0;4.1119,-5.3834,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;4.977,-3.8795,0;.8674,3.5126,0;-1.7329,-2.014,0;4.1044,-4.3783,0;-.0046,4.0126,0;1.7394,4.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;2.7479,-1.7424,0;-2.5991,-3.514,0;.8674,2.5126,0;4.9784,-2.8795,0;4.1145,-1.3783,0;3.2491,-.8771,0;.8674,1.5126,0;1.7348,0,0;4.9798,-1.8795,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.733,-3.014,0;3.2376,-3.8796,0;-.8699,3.5113,0;2.6069,3.5152,0;6.2804,-5.6301,0;4.9847,-6.3846,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;6.2813,-4.1307,0;-3.0342,-1.755,0;3.68,-5.6354,0;-.4384,5.2614,0;2.162,5.2703,0;-.4317,-1.7551,0;-1.7668,1.442,0;-1.2693,2.3095,0;-1.9518,2.1245,0;3.1806,-1.993,0;2.3153,-1.4918,0;2.4973,-2.1751,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;4.4784,-2.8788,0;5.4784,-2.8802,0;4.3651,-.9456,0;3.8639,-1.811,0;3.4997,-.4444,0;5.4132,-1.6301,0;

Duplicates CHEMBL111980_p0;CHEMBL112461_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p0.sdf

Formula	C₂₉H₂₈F₃N₃O₃
MW	523.56
InChIKey	VUIUYLRWRNMOSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	5.2013
PSA	65.26
MR	140.451
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.7668
PM7_Total_Energy_ev	-6780.89054
PM7_Electronic_Energy_ev	-66404.91267
PM7_Dipole_Debye	6.35474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	451.78
PM7_COSMO_Volue_cubic_ang	625.83
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.8000432625458225
OPENEYE_Name	1-[(2,6-difluorophenyl)methyl]-3-[(1~{R})-2-[(2-fluorophenyl)methylamino]-1-methyl-ethyl]-5-(3-methoxyphenyl)-6-methyl-pyrimidine-2,4-dione
SMILES	c1ccc(c(c1)CNCC(C)n2c(=O)c(c(n(c2=O)Cc3c(cccc3F)F)C)c4cccc(c4)OC)F
Canonical_SMILES	COc1cccc(c1)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(c1=O)[C@@H](CNCc1ccccc1F)C
InChI	1/C29H28F3N3O3/c1-18(15-33-16-21-8-4-5-11-24(21)30)35-28(36)27(20-9-6-10-22(14-20)38-3)19(2)34(29(35)37)17-23-25(31)12-7-13-26(23)32/h4-14,18,33H,15-17H2,1-3H3
InChI_3D	1S/C29H28F3N3O3/c1-18(15-33-16-21-8-4-5-11-24(21)30)35-28(36)27(20-9-6-10-22(14-20)38-3)19(2)34(29(35)37)17-23-25(31)12-7-13-26(23)32/h4-14,18,33H,15-17H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:24,23,25,1,2,3,4,6,5,7,8,9,10,11,28,27,26,29,20,12,13,15,14,16,17,18,19,21,22,36,37,38,32,30,31,33,34,35/E:(12,13)(25,26)(31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s2;d4;s4;;s5d11;d6;;d7s11;d8s13;s9d14;d10s14;s12;d19;s19;;s20;;;s14;s13;;s24s28;s20s22s26;s21s22s29;s27s28;d21;d22;s15s25;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;/rC:5.847,-5.3808,0;4.9832,-5.8846,0;-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;5.8483,-4.3807,0;-2.6004,-1.5063,0;4.1119,-5.3834,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;4.977,-3.8795,0;.8674,3.5126,0;-1.7329,-2.014,0;4.1044,-4.3783,0;-.0046,4.0126,0;1.7394,4.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;2.7479,-1.7424,0;-2.5991,-3.514,0;.8674,2.5126,0;4.9784,-2.8795,0;4.1145,-1.3783,0;3.2491,-.8771,0;.8674,1.5126,0;1.7348,0,0;4.9798,-1.8795,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.733,-3.014,0;3.2376,-3.8796,0;-.8699,3.5113,0;2.6069,3.5152,0;6.2804,-5.6301,0;4.9847,-6.3846,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;6.2813,-4.1307,0;-3.0342,-1.755,0;3.68,-5.6354,0;-.4384,5.2614,0;2.162,5.2703,0;-.4317,-1.7551,0;-1.7668,1.442,0;-1.2693,2.3095,0;-1.9518,2.1245,0;3.1806,-1.993,0;2.3153,-1.4918,0;2.4973,-2.1751,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;4.4784,-2.8788,0;5.4784,-2.8802,0;4.3651,-.9456,0;3.8639,-1.811,0;3.4997,-.4444,0;5.4132,-1.6301,0;
Duplicates	CHEMBL111980_p0;CHEMBL112461_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p0.sdf