CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111820_p7 (12909)

Formula C₃₀H₃₃F₂N₄O₃

MW 535.62

InChIKey OFKJZTZWKLEUHT-ADQWFYOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 2.8614

PSA 70.56

MR 149.254

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.6099

PM7_Total_Energy_ev -6686.05995

PM7_Electronic_Energy_ev -64474.08131

PM7_Dipole_Debye 11.89109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.741

PM7_LUMO_Energy_ev -3.218

PM7_COSMO_Area_square_ang 519.19

PM7_COSMO_Volue_cubic_ang 640.37

PM7_Electron_Affinity_ev 3.218

PM7_Ionization_Energy_ev 10.741

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -6.9795

PM7_Electronigativity_ev 6.9795

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 6.475265219992025

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

SMILES c1ccnc(c1)CC[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+](CCc2ccccn2)C)C)c(=O)n(c1C)Cc1c(F)cccc1F

InChI 1/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/p+1/fC30H33F2N4O3/h34H/q+1

InChI_3D 1S/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:23,22,24,25,1,4,2,3,5,9,6,7,8,27,11,29,10,28,26,30,19,12,17,14,13,15,16,18,20,21,38,39,31,34,32,33,35,36,37/E:(12,13)(26,27)(31,32)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;d3;s3;s1;;s4;s5d10;;d6s10;s7d13;d8s13;d9;s12;d18;s18;;s19;;;;s13;s17;;s27;s23s28;d11s17;s19s21s26;s20s21s28;s24s29s30;d20;d21;s14s25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;/rC:;-4.1394,7.7076,0;2.6208,11.1811,0;-.8675,.4975,0;-3.1394,7.7031,0;-4.6435,6.8379,0;1.6208,11.1768,0;3.1246,10.3113,0;.8675,.4975,0;-3.1423,5.9679,0;-.8675,1.5027,0;-2.6383,6.8377,0;1.6233,9.4417,0;-4.1475,5.9637,0;1.1195,10.3115,0;2.6284,9.4372,0;.8675,1.5027,0;-.8883,6.8373,0;-.3844,7.707,0;-.3873,5.9719,0;1.1166,6.8372,0;-.8855,8.5723,0;.7401,3.7351,0;2.9725,3.8625,0;-5.6489,5.1001,0;1.1219,8.5765,0;1.735,2.0001,0;1.1102,5.1001,0;2.6025,2.4976,0;1.6076,4.2326,0;0,2.0104,0;.6206,7.7112,0;.6127,5.9676,0;2.1051,3.3651,0;-.8886,5.1067,0;2.1166,6.8328,0;-4.6489,5.0985,0;.1195,10.3116,0;3.1296,8.5718,0;0,-.5,0;-4.3881,8.1414,0;2.8696,11.6148,0;-1.3001,.2469,0;-2.8887,8.1357,0;-5.1434,6.8402,0;1.3702,11.6095,0;3.6246,10.3134,0;1.3001,.2469,0;-2.8918,5.5353,0;-1.3012,1.7514,0;-1.3182,8.3218,0;-.4528,8.8229,0;-1.1361,9.005,0;.9888,3.3014,0;.3064,3.4864,0;.4914,4.1689,0;2.7238,4.2963,0;3.2213,3.4288,0;3.4063,4.1112,0;-5.6481,5.6001,0;-5.6497,4.6001,0;-6.1489,5.1009,0;1.5545,8.3258,0;.6893,8.8271,0;1.4863,2.4339,0;1.9837,1.5664,0;.6764,4.8514,0;1.5439,5.3488,0;2.8512,2.0638,0;3.0362,2.7463,0;2.0414,4.4813,0;1.6713,3.1164,0;

Duplicates CHEMBL111820_p7;CHEMBL321376_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p7.sdf

Formula	C₃₀H₃₃F₂N₄O₃
MW	535.62
InChIKey	OFKJZTZWKLEUHT-ADQWFYOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	2.8614
PSA	70.56
MR	149.254
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.6099
PM7_Total_Energy_ev	-6686.05995
PM7_Electronic_Energy_ev	-64474.08131
PM7_Dipole_Debye	11.89109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.741
PM7_LUMO_Energy_ev	-3.218
PM7_COSMO_Area_square_ang	519.19
PM7_COSMO_Volue_cubic_ang	640.37
PM7_Electron_Affinity_ev	3.218
PM7_Ionization_Energy_ev	10.741
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-6.9795
PM7_Electronigativity_ev	6.9795
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	6.475265219992025
OPENEYE_Name	(~{S})-[(1~{S})-2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-pyrimidin-1-yl]-1-methyl-ethyl]-methyl-[2-(2-pyridyl)ethyl]ammonium
SMILES	c1ccnc(c1)CC[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+](CCc2ccccn2)C)C)c(=O)n(c1C)Cc1c(F)cccc1F
InChI	1/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/p+1/fC30H33F2N4O3/h34H/q+1
InChI_3D	1S/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:23,22,24,25,1,4,2,3,5,9,6,7,8,27,11,29,10,28,26,30,19,12,17,14,13,15,16,18,20,21,38,39,31,34,32,33,35,36,37/E:(12,13)(26,27)(31,32)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;d3;s3;s1;;s4;s5d10;;d6s10;s7d13;d8s13;d9;s12;d18;s18;;s19;;;;s13;s17;;s27;s23s28;d11s17;s19s21s26;s20s21s28;s24s29s30;d20;d21;s14s25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;/rC:;-4.1394,7.7076,0;2.6208,11.1811,0;-.8675,.4975,0;-3.1394,7.7031,0;-4.6435,6.8379,0;1.6208,11.1768,0;3.1246,10.3113,0;.8675,.4975,0;-3.1423,5.9679,0;-.8675,1.5027,0;-2.6383,6.8377,0;1.6233,9.4417,0;-4.1475,5.9637,0;1.1195,10.3115,0;2.6284,9.4372,0;.8675,1.5027,0;-.8883,6.8373,0;-.3844,7.707,0;-.3873,5.9719,0;1.1166,6.8372,0;-.8855,8.5723,0;.7401,3.7351,0;2.9725,3.8625,0;-5.6489,5.1001,0;1.1219,8.5765,0;1.735,2.0001,0;1.1102,5.1001,0;2.6025,2.4976,0;1.6076,4.2326,0;0,2.0104,0;.6206,7.7112,0;.6127,5.9676,0;2.1051,3.3651,0;-.8886,5.1067,0;2.1166,6.8328,0;-4.6489,5.0985,0;.1195,10.3116,0;3.1296,8.5718,0;0,-.5,0;-4.3881,8.1414,0;2.8696,11.6148,0;-1.3001,.2469,0;-2.8887,8.1357,0;-5.1434,6.8402,0;1.3702,11.6095,0;3.6246,10.3134,0;1.3001,.2469,0;-2.8918,5.5353,0;-1.3012,1.7514,0;-1.3182,8.3218,0;-.4528,8.8229,0;-1.1361,9.005,0;.9888,3.3014,0;.3064,3.4864,0;.4914,4.1689,0;2.7238,4.2963,0;3.2213,3.4288,0;3.4063,4.1112,0;-5.6481,5.6001,0;-5.6497,4.6001,0;-6.1489,5.1009,0;1.5545,8.3258,0;.6893,8.8271,0;1.4863,2.4339,0;1.9837,1.5664,0;.6764,4.8514,0;1.5439,5.3488,0;2.8512,2.0638,0;3.0362,2.7463,0;2.0414,4.4813,0;1.6713,3.1164,0;
Duplicates	CHEMBL111820_p7;CHEMBL321376_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111820_p7.sdf