CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194328_p7 (2536936)

Formula C₂₆H₂₆F₃N₆O₃

MW 527.53

InChIKey XVCDPAYDRQBECA-KLVPRGGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 4.8888

PSA 118.78

MR 136.792

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.96145

PM7_Total_Energy_ev -6936.20196

PM7_Electronic_Energy_ev -53232.99572

PM7_Dipole_Debye 52.6589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -4.28

PM7_COSMO_Area_square_ang 544.45

PM7_COSMO_Volue_cubic_ang 592.86

PM7_Electron_Affinity_ev 4.28

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 5.303

PM7_Global_Hardness_ev 2.6515

PM7_Global_Softness_ev 0.3771450122572129

PM7_Chemical_Potential_ev -6.9315

PM7_Electronigativity_ev 6.9315

PM7_Back_Donation_Energy_ev -0.662875

PM7_Electrophilicity_ev 9.060096596266265

OPENEYE_Name butyl-[2-oxo-2-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]anilino]ethyl]ammonium

SMILES c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)C[NH2+]CCCC

Canonical_SMILES CCCC[NH2+]CC(=O)Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C26H25F3N6O3/c1-2-3-13-30-16-23(36)33-20-6-4-17(5-7-20)25-34-24(35-38-25)18-12-14-31-22(15-18)32-19-8-10-21(11-9-19)37-26(27,28)29/h4-12,14-15,30H,2-3,13,16H2,1H3,(H,31,32)(H,33,36)/p+1/fC26H26F3N6O3/h30,32-33H/q+1

InChI_3D 1S/C26H25F3N6O3/c1-2-3-13-30-16-23(36)33-20-6-4-17(5-7-20)25-34-24(35-38-25)18-12-14-31-22(15-18)32-19-8-10-21(11-9-19)37-26(27,28)29/h4-12,14-15,30H,2-3,13,16H2,1H3,(H,31,32)(H,33,36)/p+1

AuxInfo 1/1/N:21,23,24,1,2,3,4,5,6,7,8,9,25,11,10,22,12,13,14,15,16,17,20,18,19,26,36,37,38,32,27,30,31,28,29,33,35,34/E:(4,5)(6,7)(8,9)(10,11)(27,28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s9d10;s5d6;s3d4;s7d8;s10;s13;s12;;;s20;s21;s23;s24;;s11d17;s18d19;d18;s14s17;s15s20;s22s25;d20;s19s29;s16s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s32;/rC:2.0838,-3.2373,0;.6818,-4.2594,0;2.6759,-4.0495,0;1.2739,-5.0716,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.0897,-3.3463,0;;1.7379,3.0001,0;2.274,-4.9708,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;7.392,-10.5212,0;4.4465,-6.4808,0;6.8029,-9.7131,0;6.2138,-8.905,0;5.6247,-8.097,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;5.0356,-7.2889,0;4.2627,-4.7586,0;-.4998,-2.5429,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;2.2857,-2.7799,0;.1845,-4.3117,0;3.1729,-3.995,0;1.0699,-5.5281,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.796,-10.2266,0;6.988,-10.8157,0;7.6866,-10.9252,0;4.8506,-6.1863,0;4.0425,-6.7754,0;6.3989,-10.0076,0;7.207,-9.4185,0;5.8098,-9.1996,0;6.6179,-8.6105,0;5.2207,-8.3915,0;6.0288,-7.8024,0;2.1673,1.7489,0;2.6605,-6.236,0;5.4397,-6.9944,0;4.6316,-7.5834,0;

Duplicates CHEMBL5194328_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p7.sdf

Formula	C₂₆H₂₆F₃N₆O₃
MW	527.53
InChIKey	XVCDPAYDRQBECA-KLVPRGGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	4.8888
PSA	118.78
MR	136.792
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.96145
PM7_Total_Energy_ev	-6936.20196
PM7_Electronic_Energy_ev	-53232.99572
PM7_Dipole_Debye	52.6589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-4.28
PM7_COSMO_Area_square_ang	544.45
PM7_COSMO_Volue_cubic_ang	592.86
PM7_Electron_Affinity_ev	4.28
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	5.303
PM7_Global_Hardness_ev	2.6515
PM7_Global_Softness_ev	0.3771450122572129
PM7_Chemical_Potential_ev	-6.9315
PM7_Electronigativity_ev	6.9315
PM7_Back_Donation_Energy_ev	-0.662875
PM7_Electrophilicity_ev	9.060096596266265
OPENEYE_Name	butyl-[2-oxo-2-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]anilino]ethyl]ammonium
SMILES	c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)C[NH2+]CCCC
Canonical_SMILES	CCCC[NH2+]CC(=O)Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C26H25F3N6O3/c1-2-3-13-30-16-23(36)33-20-6-4-17(5-7-20)25-34-24(35-38-25)18-12-14-31-22(15-18)32-19-8-10-21(11-9-19)37-26(27,28)29/h4-12,14-15,30H,2-3,13,16H2,1H3,(H,31,32)(H,33,36)/p+1/fC26H26F3N6O3/h30,32-33H/q+1
InChI_3D	1S/C26H25F3N6O3/c1-2-3-13-30-16-23(36)33-20-6-4-17(5-7-20)25-34-24(35-38-25)18-12-14-31-22(15-18)32-19-8-10-21(11-9-19)37-26(27,28)29/h4-12,14-15,30H,2-3,13,16H2,1H3,(H,31,32)(H,33,36)/p+1
AuxInfo	1/1/N:21,23,24,1,2,3,4,5,6,7,8,9,25,11,10,22,12,13,14,15,16,17,20,18,19,26,36,37,38,32,27,30,31,28,29,33,35,34/E:(4,5)(6,7)(8,9)(10,11)(27,28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s9d10;s5d6;s3d4;s7d8;s10;s13;s12;;;s20;s21;s23;s24;;s11d17;s18d19;d18;s14s17;s15s20;s22s25;d20;s19s29;s16s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s32;/rC:2.0838,-3.2373,0;.6818,-4.2594,0;2.6759,-4.0495,0;1.2739,-5.0716,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.0897,-3.3463,0;;1.7379,3.0001,0;2.274,-4.9708,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;7.392,-10.5212,0;4.4465,-6.4808,0;6.8029,-9.7131,0;6.2138,-8.905,0;5.6247,-8.097,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;5.0356,-7.2889,0;4.2627,-4.7586,0;-.4998,-2.5429,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;2.2857,-2.7799,0;.1845,-4.3117,0;3.1729,-3.995,0;1.0699,-5.5281,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.796,-10.2266,0;6.988,-10.8157,0;7.6866,-10.9252,0;4.8506,-6.1863,0;4.0425,-6.7754,0;6.3989,-10.0076,0;7.207,-9.4185,0;5.8098,-9.1996,0;6.6179,-8.6105,0;5.2207,-8.3915,0;6.0288,-7.8024,0;2.1673,1.7489,0;2.6605,-6.236,0;5.4397,-6.9944,0;4.6316,-7.5834,0;
Duplicates	CHEMBL5194328_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p7.sdf