CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112131_p0 (13270)

Formula C₂₆H₃₁F₂N₃O₃

MW 471.55

InChIKey CGNXZWZVWKPVAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

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 0

XLogP3 0

XLogP 4.43

logP 4.518

PSA 65.26

MR 130.427

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.35644

PM7_Total_Energy_ev -5988.05503

PM7_Electronic_Energy_ev -53906.44702

PM7_Dipole_Debye 5.29491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 478.92

PM7_COSMO_Volue_cubic_ang 567.32

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.9051379657603222

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

SMILES c1cc(cc(c1)OC)c2c(n(c(=O)n(c2=O)C(C)CNCC(C)C)Cc3c(cccc3F)F)C

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

InChI 1/C26H31F2N3O3/c1-16(2)13-29-14-17(3)31-25(32)24(19-8-6-9-20(12-19)34-5)18(4)30(26(31)33)15-21-22(27)10-7-11-23(21)28/h6-12,16-17,29H,13-15H2,1-5H3

InChI_3D 1S/C26H31F2N3O3/c1-16(2)13-29-14-17(3)31-25(32)24(19-8-6-9-20(12-19)34-5)18(4)30(26(31)33)15-21-22(27)10-7-11-23(21)28/h6-12,16-17,29H,13-15H2,1-5H3/t17-/m0/s1

AuxInfo 1/0/N:18,19,20,17,21,1,2,3,4,5,6,7,23,24,22,25,26,14,8,10,9,11,12,13,15,16,33,34,29,27,28,30,31,32/E:(1,2)(10,11)(22,23)(27,28)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;;d4s7;s5d9;d6s9;s8;d13;s13;;s14;;;;;s9;;;s18s19s23;s20s24;s14s16s22;s15s16s26;s23s24;d15;d16;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;-2.6004,-1.5063,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;.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;1.7286,-4.4641,0;3.0941,-4.832,0;3.1013,.3641,0;-2.5991,-3.514,0;.8674,2.5126,0;2.0965,-3.0986,0;2.0989,-1.3665,0;2.5953,-3.9653,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;1.5977,-2.2319,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.733,-3.014,0;-.8699,3.5113,0;2.6069,3.5152,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;-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;1.4792,-4.0307,0;1.978,-4.8975,0;1.2953,-4.7135,0;2.6608,-5.0814,0;3.5275,-4.5826,0;3.3435,-5.2654,0;3.534,.1135,0;2.6687,.6147,0;3.3519,.7968,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;2.5299,-2.8492,0;1.6632,-3.348,0;1.6663,-1.1159,0;2.5316,-1.6171,0;3.0287,-3.7159,0;3.0328,-.7518,0;1.0977,-2.2312,0;

Duplicates CHEMBL112131_p0;CHEMBL113068_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p0.sdf

Formula	C₂₆H₃₁F₂N₃O₃
MW	471.55
InChIKey	CGNXZWZVWKPVAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
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	0
XLogP3	0
XLogP	4.43
logP	4.518
PSA	65.26
MR	130.427
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.35644
PM7_Total_Energy_ev	-5988.05503
PM7_Electronic_Energy_ev	-53906.44702
PM7_Dipole_Debye	5.29491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	478.92
PM7_COSMO_Volue_cubic_ang	567.32
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.9051379657603222
OPENEYE_Name	1-[(2,6-difluorophenyl)methyl]-3-[(1~{S})-2-(isobutylamino)-1-methyl-ethyl]-5-(3-methoxyphenyl)-6-methyl-pyrimidine-2,4-dione
SMILES	c1cc(cc(c1)OC)c2c(n(c(=O)n(c2=O)C(C)CNCC(C)C)Cc3c(cccc3F)F)C
Canonical_SMILES	COc1cccc(c1)c1c(=O)n([C@H](CNCC(C)C)C)c(=O)n(c1C)Cc1c(F)cccc1F
InChI	1/C26H31F2N3O3/c1-16(2)13-29-14-17(3)31-25(32)24(19-8-6-9-20(12-19)34-5)18(4)30(26(31)33)15-21-22(27)10-7-11-23(21)28/h6-12,16-17,29H,13-15H2,1-5H3
InChI_3D	1S/C26H31F2N3O3/c1-16(2)13-29-14-17(3)31-25(32)24(19-8-6-9-20(12-19)34-5)18(4)30(26(31)33)15-21-22(27)10-7-11-23(21)28/h6-12,16-17,29H,13-15H2,1-5H3/t17-/m0/s1
AuxInfo	1/0/N:18,19,20,17,21,1,2,3,4,5,6,7,23,24,22,25,26,14,8,10,9,11,12,13,15,16,33,34,29,27,28,30,31,32/E:(1,2)(10,11)(22,23)(27,28)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;;d4s7;s5d9;d6s9;s8;d13;s13;;s14;;;;;s9;;;s18s19s23;s20s24;s14s16s22;s15s16s26;s23s24;d15;d16;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;-2.6004,-1.5063,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;.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;1.7286,-4.4641,0;3.0941,-4.832,0;3.1013,.3641,0;-2.5991,-3.514,0;.8674,2.5126,0;2.0965,-3.0986,0;2.0989,-1.3665,0;2.5953,-3.9653,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;1.5977,-2.2319,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.733,-3.014,0;-.8699,3.5113,0;2.6069,3.5152,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;-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;1.4792,-4.0307,0;1.978,-4.8975,0;1.2953,-4.7135,0;2.6608,-5.0814,0;3.5275,-4.5826,0;3.3435,-5.2654,0;3.534,.1135,0;2.6687,.6147,0;3.3519,.7968,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;2.5299,-2.8492,0;1.6632,-3.348,0;1.6663,-1.1159,0;2.5316,-1.6171,0;3.0287,-3.7159,0;3.0328,-.7518,0;1.0977,-2.2312,0;
Duplicates	CHEMBL112131_p0;CHEMBL113068_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p0.sdf