CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112093_p0 (13228)

Formula C₃₀H₃₁F₂N₃O₃

MW 519.59

InChIKey IPCZJLSGFREFJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.36

logP 4.841

PSA 56.47

MR 145.394

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.72975

PM7_Total_Energy_ev -6478.61027

PM7_Electronic_Energy_ev -61383.54426

PM7_Dipole_Debye 6.37673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 504.23

PM7_COSMO_Volue_cubic_ang 624.51

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 2.9081708121164644

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

SMILES c1ccc(cc1)CN(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(Cc2ccccc2)C)C)c(=O)n(c1C)Cc1c(F)cccc1F

InChI 1/C30H31F2N3O3/c1-20(33(3)18-22-10-6-5-7-11-22)17-35-29(36)28(23-12-8-13-24(16-23)38-4)21(2)34(30(35)37)19-25-26(31)14-9-15-27(25)32/h5-16,20H,17-19H2,1-4H3

InChI_3D 1S/C30H31F2N3O3/c1-20(33(3)18-22-10-6-5-7-11-22)17-35-29(36)28(23-12-8-13-24(16-23)38-4)21(2)34(30(35)37)19-25-26(31)14-9-15-27(25)32/h5-16,20H,17-19H2,1-4H3/t20-/m0/s1

AuxInfo 1/0/N:24,23,25,26,1,2,3,4,5,7,8,6,9,10,11,12,29,28,27,30,20,14,13,16,15,17,18,19,21,22,37,38,33,31,32,34,35,36/E:(6,7)(10,11)(14,15)(26,27)(31,32)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;s4;d5;s5;;s6d12;d7s8;;d9s12;s10d15;d11s15;s13;d19;s19;;s20;;;;s15;s14;;s24s29;s20s22s27;s21s22s29;s25s28s30;d21;d22;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:7.8067,.4968,0;6.9428,1.0005,0;7.8082,-.5032,0;-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;6.0716,.4991,0;6.937,-1.0046,0;-2.6004,-1.5063,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;6.0642,-.506,0;.8674,3.5126,0;-1.7329,-2.014,0;-.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;3.9667,-.1371,0;4.3294,-2.5036,0;-2.5991,-3.514,0;.8674,2.5126,0;5.1975,-1.0048,0;2.6001,-.5012,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;4.3308,-1.5036,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.733,-3.014,0;-.8699,3.5113,0;2.6069,3.5152,0;8.24,.7462,0;6.9442,1.5005,0;8.2412,-.7532,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;5.6396,.751,0;6.9378,-1.5046,0;-3.0342,-1.755,0;-.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;3.534,.1135,0;4.2173,.2956,0;4.3993,-.3877,0;4.8294,-2.5043,0;3.8294,-2.5029,0;4.3287,-3.0036,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;4.9481,-.5714,0;5.4469,-1.4382,0;2.8507,-.0685,0;2.3495,-.9339,0;3.2149,-1.4351,0;

Duplicates CHEMBL112093_p0;CHEMBL113216_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p0.sdf

Formula	C₃₀H₃₁F₂N₃O₃
MW	519.59
InChIKey	IPCZJLSGFREFJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.36
logP	4.841
PSA	56.47
MR	145.394
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.72975
PM7_Total_Energy_ev	-6478.61027
PM7_Electronic_Energy_ev	-61383.54426
PM7_Dipole_Debye	6.37673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	504.23
PM7_COSMO_Volue_cubic_ang	624.51
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	2.9081708121164644
OPENEYE_Name	3-[(2~{S})-2-[benzyl(methyl)amino]propyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)CN(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(Cc2ccccc2)C)C)c(=O)n(c1C)Cc1c(F)cccc1F
InChI	1/C30H31F2N3O3/c1-20(33(3)18-22-10-6-5-7-11-22)17-35-29(36)28(23-12-8-13-24(16-23)38-4)21(2)34(30(35)37)19-25-26(31)14-9-15-27(25)32/h5-16,20H,17-19H2,1-4H3
InChI_3D	1S/C30H31F2N3O3/c1-20(33(3)18-22-10-6-5-7-11-22)17-35-29(36)28(23-12-8-13-24(16-23)38-4)21(2)34(30(35)37)19-25-26(31)14-9-15-27(25)32/h5-16,20H,17-19H2,1-4H3/t20-/m0/s1
AuxInfo	1/0/N:24,23,25,26,1,2,3,4,5,7,8,6,9,10,11,12,29,28,27,30,20,14,13,16,15,17,18,19,21,22,37,38,33,31,32,34,35,36/E:(6,7)(10,11)(14,15)(26,27)(31,32)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;s4;d5;s5;;s6d12;d7s8;;d9s12;s10d15;d11s15;s13;d19;s19;;s20;;;;s15;s14;;s24s29;s20s22s27;s21s22s29;s25s28s30;d21;d22;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:7.8067,.4968,0;6.9428,1.0005,0;7.8082,-.5032,0;-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;6.0716,.4991,0;6.937,-1.0046,0;-2.6004,-1.5063,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;6.0642,-.506,0;.8674,3.5126,0;-1.7329,-2.014,0;-.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;3.9667,-.1371,0;4.3294,-2.5036,0;-2.5991,-3.514,0;.8674,2.5126,0;5.1975,-1.0048,0;2.6001,-.5012,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;4.3308,-1.5036,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.733,-3.014,0;-.8699,3.5113,0;2.6069,3.5152,0;8.24,.7462,0;6.9442,1.5005,0;8.2412,-.7532,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;5.6396,.751,0;6.9378,-1.5046,0;-3.0342,-1.755,0;-.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;3.534,.1135,0;4.2173,.2956,0;4.3993,-.3877,0;4.8294,-2.5043,0;3.8294,-2.5029,0;4.3287,-3.0036,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;4.9481,-.5714,0;5.4469,-1.4382,0;2.8507,-.0685,0;2.3495,-.9339,0;3.2149,-1.4351,0;
Duplicates	CHEMBL112093_p0;CHEMBL113216_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p0.sdf