CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197505 (2540378)

Formula C₃₂H₂₈F₆N₁₂O₄

MW 758.65

InChIKey XVAUYNFRMIIVGI-SMZPKJNFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.82

logP 5.62

PSA 215.66

MR 178.206

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.76239

PM7_Total_Energy_ev -10516.13592

PM7_Electronic_Energy_ev -112258.53013

PM7_Dipole_Debye 14.83025

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 600.25

PM7_COSMO_Volue_cubic_ang 814.25

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 3.152379979416394

OPENEYE_Name 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCn3c4ccc(cc4nc3NC(=O)c5cn(nc5C(F)(F)F)C)C(=O)N)NC(=O)c6cn(nc6C(F)(F)F)C

Canonical_SMILES Cn1nc(c(c1)C(=O)Nc1nc2c(n1CCCCn1c(NC(=O)c3cn(nc3C(F)(F)F)C)nc3c1ccc(c3)C(=O)N)ccc(c2)C(=O)N)C(F)(F)F

InChI 1/C32H28F6N12O4/c1-47-13-17(23(45-47)31(33,34)35)27(53)43-29-41-19-11-15(25(39)51)5-7-21(19)49(29)9-3-4-10-50-22-8-6-16(26(40)52)12-20(22)42-30(50)44-28(54)18-14-48(2)46-24(18)32(36,37)38/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)/f/h43-44H,39-40H2

InChI_3D 1S/C32H28F6N12O4/c1-47-13-17(23(45-47)31(33,34)35)27(53)43-29-41-19-11-15(25(39)51)5-7-21(19)49(29)9-3-4-10-50-22-8-6-16(26(40)52)12-20(22)42-30(50)44-28(54)18-14-48(2)46-24(18)32(36,37)38/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,29,30,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,23,24,19,20,31,32,49,50,51,52,53,54,41,42,33,34,43,44,35,36,37,38,39,40,45,46,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36,37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;d7;d8;s5;s6;s3d13;s4d14;s11;s12;;;s9;s10;s11;s12;;;;s27;s27;s28;s17;s18;s13d19;s14d20;d17;d18;s7s25s35;s8s26s36;s15s19s29;s16s20s30;s21;s22;s19s23;s20s24;d21;d22;d23;d24;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s41;s41;s42;s42;s43;s44;/rC:;2.2426,6.9013,0;.868,.5079,0;2.6463,5.9802,0;.868,-1.5037,0;3.8288,7.6076,0;6.3755,-.56,0;7.7295,3.6066,0;0,-1.0058,0;2.8339,7.715,0;5.7859,-1.3695,0;7.7283,4.6081,0;1.736,-1.0071,0;4.239,6.6956,0;1.736,0,0;3.647,5.8809,0;6.3747,-2.1776,0;8.6797,4.9157,0;3.2858,-.5036,0;5.1968,5.3772,0;-.8653,-1.507,0;2.4285,8.6292,0;4.7859,-1.3695,0;6.9194,5.1959,0;8.1374,-.2805,0;8.9905,2.3448,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.0641,-3.1282,0;8.9872,5.8672,0;2.6938,-1.3184,0;5.1969,6.3844,0;7.3276,-1.873,0;9.2715,4.1091,0;7.3284,-.8684,0;8.6817,3.2959,0;2.6938,.311,0;4.2391,5.0662,0;-.8639,-2.507,0;3.0175,9.4373,0;4.2858,-.5035,0;6.0058,4.7893,0;-1.732,-1.0082,0;1.4341,8.7351,0;4.2859,-2.2356,0;7.024,6.1905,0;5.1136,-2.8176,0;7.0146,-3.4388,0;5.7535,-4.0787,0;8.0357,6.1747,0;9.9388,5.5597,0;9.2947,6.8188,0;-.4337,.2487,0;1.7455,6.9551,0;.868,1.0079,0;2.3524,5.5757,0;.8677,-2.0037,0;4.1225,8.0122,0;6.221,-.0845,0;7.325,3.3127,0;8.4313,-.6849,0;7.8434,.124,0;8.5418,.0135,0;9.466,2.4992,0;8.5149,2.1904,0;9.1449,1.8692,0;2.8364,2.3676,0;3.7874,2.0586,0;4.0965,3.0096,0;3.1454,3.3187,0;3.4784,1.1075,0;2.5273,1.4166,0;4.4055,3.9607,0;3.4545,4.2697,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;3.5147,9.3843,0;2.8148,9.8944,0;4.5358,-.0705,0;5.9534,4.2921,0;

Duplicates CHEMBL5197505

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197505.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197505.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197505.sdf

Formula	C₃₂H₂₈F₆N₁₂O₄
MW	758.65
InChIKey	XVAUYNFRMIIVGI-SMZPKJNFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.82
logP	5.62
PSA	215.66
MR	178.206
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.76239
PM7_Total_Energy_ev	-10516.13592
PM7_Electronic_Energy_ev	-112258.53013
PM7_Dipole_Debye	14.83025
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	600.25
PM7_COSMO_Volue_cubic_ang	814.25
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	3.152379979416394
OPENEYE_Name	1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCn3c4ccc(cc4nc3NC(=O)c5cn(nc5C(F)(F)F)C)C(=O)N)NC(=O)c6cn(nc6C(F)(F)F)C
Canonical_SMILES	Cn1nc(c(c1)C(=O)Nc1nc2c(n1CCCCn1c(NC(=O)c3cn(nc3C(F)(F)F)C)nc3c1ccc(c3)C(=O)N)ccc(c2)C(=O)N)C(F)(F)F
InChI	1/C32H28F6N12O4/c1-47-13-17(23(45-47)31(33,34)35)27(53)43-29-41-19-11-15(25(39)51)5-7-21(19)49(29)9-3-4-10-50-22-8-6-16(26(40)52)12-20(22)42-30(50)44-28(54)18-14-48(2)46-24(18)32(36,37)38/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)/f/h43-44H,39-40H2
InChI_3D	1S/C32H28F6N12O4/c1-47-13-17(23(45-47)31(33,34)35)27(53)43-29-41-19-11-15(25(39)51)5-7-21(19)49(29)9-3-4-10-50-22-8-6-16(26(40)52)12-20(22)42-30(50)44-28(54)18-14-48(2)46-24(18)32(36,37)38/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,29,30,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,23,24,19,20,31,32,49,50,51,52,53,54,41,42,33,34,43,44,35,36,37,38,39,40,45,46,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36,37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;d7;d8;s5;s6;s3d13;s4d14;s11;s12;;;s9;s10;s11;s12;;;;s27;s27;s28;s17;s18;s13d19;s14d20;d17;d18;s7s25s35;s8s26s36;s15s19s29;s16s20s30;s21;s22;s19s23;s20s24;d21;d22;d23;d24;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s41;s41;s42;s42;s43;s44;/rC:;2.2426,6.9013,0;.868,.5079,0;2.6463,5.9802,0;.868,-1.5037,0;3.8288,7.6076,0;6.3755,-.56,0;7.7295,3.6066,0;0,-1.0058,0;2.8339,7.715,0;5.7859,-1.3695,0;7.7283,4.6081,0;1.736,-1.0071,0;4.239,6.6956,0;1.736,0,0;3.647,5.8809,0;6.3747,-2.1776,0;8.6797,4.9157,0;3.2858,-.5036,0;5.1968,5.3772,0;-.8653,-1.507,0;2.4285,8.6292,0;4.7859,-1.3695,0;6.9194,5.1959,0;8.1374,-.2805,0;8.9905,2.3448,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.0641,-3.1282,0;8.9872,5.8672,0;2.6938,-1.3184,0;5.1969,6.3844,0;7.3276,-1.873,0;9.2715,4.1091,0;7.3284,-.8684,0;8.6817,3.2959,0;2.6938,.311,0;4.2391,5.0662,0;-.8639,-2.507,0;3.0175,9.4373,0;4.2858,-.5035,0;6.0058,4.7893,0;-1.732,-1.0082,0;1.4341,8.7351,0;4.2859,-2.2356,0;7.024,6.1905,0;5.1136,-2.8176,0;7.0146,-3.4388,0;5.7535,-4.0787,0;8.0357,6.1747,0;9.9388,5.5597,0;9.2947,6.8188,0;-.4337,.2487,0;1.7455,6.9551,0;.868,1.0079,0;2.3524,5.5757,0;.8677,-2.0037,0;4.1225,8.0122,0;6.221,-.0845,0;7.325,3.3127,0;8.4313,-.6849,0;7.8434,.124,0;8.5418,.0135,0;9.466,2.4992,0;8.5149,2.1904,0;9.1449,1.8692,0;2.8364,2.3676,0;3.7874,2.0586,0;4.0965,3.0096,0;3.1454,3.3187,0;3.4784,1.1075,0;2.5273,1.4166,0;4.4055,3.9607,0;3.4545,4.2697,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;3.5147,9.3843,0;2.8148,9.8944,0;4.5358,-.0705,0;5.9534,4.2921,0;
Duplicates	CHEMBL5197505
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197505.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197505.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197505.sdf