CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112093_p7 (13229)

Formula C₃₀H₃₂F₂N₃O₃

MW 520.6

InChIKey IPCZJLSGFREFJV-VAXGIJAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.36

logP 3.4239

PSA 57.67

MR 146.652

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.66567

PM7_Total_Energy_ev -6486.28077

PM7_Electronic_Energy_ev -62189.81445

PM7_Dipole_Debye 11.25002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.761

PM7_LUMO_Energy_ev -3.574

PM7_COSMO_Area_square_ang 502.9

PM7_COSMO_Volue_cubic_ang 628.65

PM7_Electron_Affinity_ev 3.574

PM7_Ionization_Energy_ev 10.761

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -7.1675

PM7_Electronigativity_ev 7.1675

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 7.148052908028385

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

SMILES c1ccc(cc1)C[NH+](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@H+](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/p+1/fC30H32F2N3O3/h33H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:7.8011,-3.5136,0;6.9358,-4.0149,0;7.8054,-2.5136,0;-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;6.066,-3.5111,0;6.9356,-2.0098,0;-2.6004,-1.5063,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;6.0615,-2.506,0;.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;2.9643,-1.8677,0;4.832,-.6383,0;-2.5991,-3.514,0;.8674,2.5126,0;5.1961,-2.0048,0;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;8.2338,-3.7642,0;6.9359,-4.5149,0;8.2391,-2.2648,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;5.6334,-3.7618,0;6.9377,-1.5098,0;-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;2.5316,-1.6171,0;3.3969,-2.1183,0;2.7137,-2.3004,0;5.2647,-.8889,0;5.0826,-.2056,0;4.3993,-.3877,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;2.3495,-.9339,0;2.8507,-.0685,0;3.7161,-.5697,0;4.0802,-1.9363,0;

Duplicates CHEMBL112093_p7;CHEMBL113216_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p7.sdf

Formula	C₃₀H₃₂F₂N₃O₃
MW	520.6
InChIKey	IPCZJLSGFREFJV-VAXGIJAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.36
logP	3.4239
PSA	57.67
MR	146.652
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.66567
PM7_Total_Energy_ev	-6486.28077
PM7_Electronic_Energy_ev	-62189.81445
PM7_Dipole_Debye	11.25002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.761
PM7_LUMO_Energy_ev	-3.574
PM7_COSMO_Area_square_ang	502.9
PM7_COSMO_Volue_cubic_ang	628.65
PM7_Electron_Affinity_ev	3.574
PM7_Ionization_Energy_ev	10.761
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-7.1675
PM7_Electronigativity_ev	7.1675
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	7.148052908028385
OPENEYE_Name	(~{S})-benzyl-[(1~{S})-2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-pyrimidin-1-yl]-1-methyl-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](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@H+](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/p+1/fC30H32F2N3O3/h33H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:7.8011,-3.5136,0;6.9358,-4.0149,0;7.8054,-2.5136,0;-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;6.066,-3.5111,0;6.9356,-2.0098,0;-2.6004,-1.5063,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;6.0615,-2.506,0;.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;2.9643,-1.8677,0;4.832,-.6383,0;-2.5991,-3.514,0;.8674,2.5126,0;5.1961,-2.0048,0;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;8.2338,-3.7642,0;6.9359,-4.5149,0;8.2391,-2.2648,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;5.6334,-3.7618,0;6.9377,-1.5098,0;-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;2.5316,-1.6171,0;3.3969,-2.1183,0;2.7137,-2.3004,0;5.2647,-.8889,0;5.0826,-.2056,0;4.3993,-.3877,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;2.3495,-.9339,0;2.8507,-.0685,0;3.7161,-.5697,0;4.0802,-1.9363,0;
Duplicates	CHEMBL112093_p7;CHEMBL113216_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112093_p7.sdf