CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199938_p7 (2542930)

Formula C₃₁H₃₇F₃N₇

MW 564.68

InChIKey XTJARSYKQDZEOI-TXBQQLQENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 5.1786

PSA 63.31

MR 161.735

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.56332

PM7_Total_Energy_ev -7000.47617

PM7_Electronic_Energy_ev -69748.3697

PM7_Dipole_Debye 41.83182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.586

PM7_LUMO_Energy_ev -4.222

PM7_COSMO_Area_square_ang 544.87

PM7_COSMO_Volue_cubic_ang 689.06

PM7_Electron_Affinity_ev 4.222

PM7_Ionization_Energy_ev 10.586

PM7_Energy_Gap_ev 6.364

PM7_Global_Hardness_ev 3.182

PM7_Global_Softness_ev 0.3142677561282212

PM7_Chemical_Potential_ev -7.404

PM7_Electronigativity_ev 7.404

PM7_Back_Donation_Energy_ev -0.7955

PM7_Electrophilicity_ev 8.613956002514142

OPENEYE_Name 2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-1-piperidyl]ethyl-dimethyl-ammonium

SMILES c1cc(ccc1c2c(n(cn2)C3CCN(CC3)CC[NH+](C)C)c4ccnc(n4)Nc5cc(cc(c5)C)C)C(F)(F)F

Canonical_SMILES C[NH+](CCN1CCC(CC1)n1cnc(c1c1ccnc(n1)Nc1cc(C)cc(c1)C)c1ccc(cc1)C(F)(F)F)C

InChI 1/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)/p+1/fC31H37F3N7/h37,39H/q+1

InChI_3D 1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)/p+1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,20,21,9,22,23,30,29,6,7,8,10,13,14,11,12,15,24,16,17,18,19,31,39,40,41,32,33,37,34,38,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)(21,22)(32,33,34)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;;s1d2;s3d4;d6s7;s6d8;d7s8;s5;s11;s16d17;;;;s20;s21;s20s21;s13;s14;;;;s29;s12;s9d19;d10s17;d16s19;s10s18s24;s22s23s29;s15s19;s27s28s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s37;s38;/rC:4.084,-2.9593,0;3.545,-1.3102,0;5.0395,-2.6471,0;4.5005,-.9979,0;;2.611,4.513,0;3.4741,3.0078,0;1.7391,3.0128,0;0,1.0051,0;.3675,-3.7881,0;3.3416,-2.2893,0;5.2526,-1.6648,0;3.477,4.013,0;1.742,4.018,0;2.6052,2.5026,0;.8674,-.4976,0;1.6782,-2.8329,0;.8674,-2.2476,0;1.7348,1.0051,0;-2.3923,-1.6708,0;-1.7457,-3.2808,0;-3.3251,-2.0454,0;-2.6785,-3.6554,0;-1.6073,-2.2904,0;4.3438,4.5117,0;.8782,4.5217,0;-5.8842,-5.0855,0;-7.1848,-4.5302,0;-4.4009,-3.4122,0;-5.3289,-3.7849,0;6.2031,-1.3541,0;.8674,1.5126,0;1.3691,-3.7854,0;1.7348,0,0;.0564,-2.8331,0;-3.4729,-3.0396,0;2.6023,1.5026,0;-6.2568,-4.1575,0;6.5137,-2.3047,0;5.8925,-.4036,0;7.1536,-1.0435,0;3.9802,-3.4484,0;3.1724,-.9768,0;5.4106,-2.9821,0;4.6022,-.5084,0;-.4327,-.2506,0;2.6124,5.013,0;3.9071,2.7578,0;1.3047,2.7653,0;-.4337,1.2538,0;.0743,-4.1931,0;-2.0194,-1.3377,0;-2.6559,-1.2459,0;-1.6423,-3.77,0;-1.246,-3.2634,0;-3.427,-1.5559,0;-3.8249,-2.0598,0;-3.0495,-3.9906,0;-2.4136,-4.0794,0;-1.3712,-1.8496,0;4.0944,4.9451,0;4.5931,4.0784,0;4.7771,4.7611,0;1.1301,4.9537,0;.6263,4.0898,0;.4463,4.7736,0;-6.3482,-5.2718,0;-5.4202,-4.8992,0;-5.6979,-5.5495,0;-6.9985,-4.9941,0;-7.3711,-4.0662,0;-7.6488,-4.7165,0;-4.2146,-3.8762,0;-4.5872,-2.9482,0;-5.1425,-4.2488,0;-5.5152,-3.3209,0;3.0346,1.2513,0;-6.4432,-3.6935,0;

Duplicates CHEMBL5199938_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p7.sdf

Formula	C₃₁H₃₇F₃N₇
MW	564.68
InChIKey	XTJARSYKQDZEOI-TXBQQLQENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	5.1786
PSA	63.31
MR	161.735
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.56332
PM7_Total_Energy_ev	-7000.47617
PM7_Electronic_Energy_ev	-69748.3697
PM7_Dipole_Debye	41.83182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.586
PM7_LUMO_Energy_ev	-4.222
PM7_COSMO_Area_square_ang	544.87
PM7_COSMO_Volue_cubic_ang	689.06
PM7_Electron_Affinity_ev	4.222
PM7_Ionization_Energy_ev	10.586
PM7_Energy_Gap_ev	6.364
PM7_Global_Hardness_ev	3.182
PM7_Global_Softness_ev	0.3142677561282212
PM7_Chemical_Potential_ev	-7.404
PM7_Electronigativity_ev	7.404
PM7_Back_Donation_Energy_ev	-0.7955
PM7_Electrophilicity_ev	8.613956002514142
OPENEYE_Name	2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-1-piperidyl]ethyl-dimethyl-ammonium
SMILES	c1cc(ccc1c2c(n(cn2)C3CCN(CC3)CC[NH+](C)C)c4ccnc(n4)Nc5cc(cc(c5)C)C)C(F)(F)F
Canonical_SMILES	C[NH+](CCN1CCC(CC1)n1cnc(c1c1ccnc(n1)Nc1cc(C)cc(c1)C)c1ccc(cc1)C(F)(F)F)C
InChI	1/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)/p+1/fC31H37F3N7/h37,39H/q+1
InChI_3D	1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)/p+1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,20,21,9,22,23,30,29,6,7,8,10,13,14,11,12,15,24,16,17,18,19,31,39,40,41,32,33,37,34,38,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)(21,22)(32,33,34)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;;s1d2;s3d4;d6s7;s6d8;d7s8;s5;s11;s16d17;;;;s20;s21;s20s21;s13;s14;;;;s29;s12;s9d19;d10s17;d16s19;s10s18s24;s22s23s29;s15s19;s27s28s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s37;s38;/rC:4.084,-2.9593,0;3.545,-1.3102,0;5.0395,-2.6471,0;4.5005,-.9979,0;;2.611,4.513,0;3.4741,3.0078,0;1.7391,3.0128,0;0,1.0051,0;.3675,-3.7881,0;3.3416,-2.2893,0;5.2526,-1.6648,0;3.477,4.013,0;1.742,4.018,0;2.6052,2.5026,0;.8674,-.4976,0;1.6782,-2.8329,0;.8674,-2.2476,0;1.7348,1.0051,0;-2.3923,-1.6708,0;-1.7457,-3.2808,0;-3.3251,-2.0454,0;-2.6785,-3.6554,0;-1.6073,-2.2904,0;4.3438,4.5117,0;.8782,4.5217,0;-5.8842,-5.0855,0;-7.1848,-4.5302,0;-4.4009,-3.4122,0;-5.3289,-3.7849,0;6.2031,-1.3541,0;.8674,1.5126,0;1.3691,-3.7854,0;1.7348,0,0;.0564,-2.8331,0;-3.4729,-3.0396,0;2.6023,1.5026,0;-6.2568,-4.1575,0;6.5137,-2.3047,0;5.8925,-.4036,0;7.1536,-1.0435,0;3.9802,-3.4484,0;3.1724,-.9768,0;5.4106,-2.9821,0;4.6022,-.5084,0;-.4327,-.2506,0;2.6124,5.013,0;3.9071,2.7578,0;1.3047,2.7653,0;-.4337,1.2538,0;.0743,-4.1931,0;-2.0194,-1.3377,0;-2.6559,-1.2459,0;-1.6423,-3.77,0;-1.246,-3.2634,0;-3.427,-1.5559,0;-3.8249,-2.0598,0;-3.0495,-3.9906,0;-2.4136,-4.0794,0;-1.3712,-1.8496,0;4.0944,4.9451,0;4.5931,4.0784,0;4.7771,4.7611,0;1.1301,4.9537,0;.6263,4.0898,0;.4463,4.7736,0;-6.3482,-5.2718,0;-5.4202,-4.8992,0;-5.6979,-5.5495,0;-6.9985,-4.9941,0;-7.3711,-4.0662,0;-7.6488,-4.7165,0;-4.2146,-3.8762,0;-4.5872,-2.9482,0;-5.1425,-4.2488,0;-5.5152,-3.3209,0;3.0346,1.2513,0;-6.4432,-3.6935,0;
Duplicates	CHEMBL5199938_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p7.sdf