CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112131_p7 (13271)

Formula C₂₆H₃₂F₂N₃O₃

MW 472.56

InChIKey CGNXZWZVWKPVAS-OOQWYPRKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 3.1009

PSA 69.84

MR 131.684

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.26553

PM7_Total_Energy_ev -5995.55314

PM7_Electronic_Energy_ev -54471.94259

PM7_Dipole_Debye 15.22162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev -3.4

PM7_COSMO_Area_square_ang 479

PM7_COSMO_Volue_cubic_ang 566.66

PM7_Electron_Affinity_ev 3.4

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -7.0515

PM7_Electronigativity_ev 7.0515

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 6.808661132411338

OPENEYE_Name [(2~{S})-2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-pyrimidin-1-yl]propyl]-isobutyl-ammonium

SMILES c1cc(cc(c1)OC)c2c(n(c(=O)n(c2=O)C(C)C[NH2+]CC(C)C)Cc3c(cccc3F)F)C

Canonical_SMILES COc1cccc(c1)c1c(=O)n([C@H](C[NH2+]CC(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/p+1/fC26H32F2N3O3/h29H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;5.1169,.3524,0;6.4834,.7165,0;2.7479,-1.7424,0;-2.5991,-3.514,0;.8674,2.5126,0;5.481,-1.0142,0;4.1145,-1.3783,0;5.9822,-.1488,0;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;-.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;5.3675,.785,0;4.8663,-.0803,0;4.6842,.603,0;6.9161,.4659,0;6.0507,.9671,0;6.734,1.1492,0;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;5.9137,-1.2648,0;5.0483,-.7636,0;3.8639,-1.811,0;4.3651,-.9456,0;6.4149,-.3994,0;3.4997,-.4444,0;5.4125,-2.1301,0;4.7292,-2.3122,0;

Duplicates CHEMBL112131_p7;CHEMBL113068_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p7.sdf

Formula	C₂₆H₃₂F₂N₃O₃
MW	472.56
InChIKey	CGNXZWZVWKPVAS-OOQWYPRKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	3.1009
PSA	69.84
MR	131.684
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.26553
PM7_Total_Energy_ev	-5995.55314
PM7_Electronic_Energy_ev	-54471.94259
PM7_Dipole_Debye	15.22162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	-3.4
PM7_COSMO_Area_square_ang	479
PM7_COSMO_Volue_cubic_ang	566.66
PM7_Electron_Affinity_ev	3.4
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-7.0515
PM7_Electronigativity_ev	7.0515
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	6.808661132411338
OPENEYE_Name	[(2~{S})-2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-pyrimidin-1-yl]propyl]-isobutyl-ammonium
SMILES	c1cc(cc(c1)OC)c2c(n(c(=O)n(c2=O)C(C)C[NH2+]CC(C)C)Cc3c(cccc3F)F)C
Canonical_SMILES	COc1cccc(c1)c1c(=O)n([C@H](C[NH2+]CC(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/p+1/fC26H32F2N3O3/h29H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;5.1169,.3524,0;6.4834,.7165,0;2.7479,-1.7424,0;-2.5991,-3.514,0;.8674,2.5126,0;5.481,-1.0142,0;4.1145,-1.3783,0;5.9822,-.1488,0;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;-.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;5.3675,.785,0;4.8663,-.0803,0;4.6842,.603,0;6.9161,.4659,0;6.0507,.9671,0;6.734,1.1492,0;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;5.9137,-1.2648,0;5.0483,-.7636,0;3.8639,-1.811,0;4.3651,-.9456,0;6.4149,-.3994,0;3.4997,-.4444,0;5.4125,-2.1301,0;4.7292,-2.3122,0;
Duplicates	CHEMBL112131_p7;CHEMBL113068_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112131_p7.sdf