CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194328_p0 (2536935)

Formula C₂₆H₂₅F₃N₆O₃

MW 526.52

InChIKey XVCDPAYDRQBECA-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 6.3059

PSA 114.2

MR 135.534

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.70374

PM7_Total_Energy_ev -6929.4172

PM7_Electronic_Energy_ev -53467.90127

PM7_Dipole_Debye 10.44326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 542.68

PM7_COSMO_Volue_cubic_ang 592.06

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.195

PM7_Global_Hardness_ev 3.5975

PM7_Global_Softness_ev 0.27797081306462823

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.899375

PM7_Electrophilicity_ev 3.311889124391939

OPENEYE_Name 2-(butylamino)-~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide

SMILES c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)CNCCCC

Canonical_SMILES CCCCNCC(=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)/f/h32-33H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.013,-6.8643,0;4.4465,-6.4808,0;8.0187,-6.9705,0;7.0243,-7.0766,0;6.03,-7.1828,0;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;8.96,-6.3672,0;9.0661,-7.3615,0;9.5102,-6.8113,0;4.8506,-6.1863,0;4.0425,-6.7754,0;8.0718,-7.4677,0;7.9656,-6.4733,0;7.0774,-7.5738,0;6.9713,-6.5794,0;6.0831,-7.6799,0;5.9769,-6.6856,0;2.1673,1.7489,0;2.6605,-6.236,0;4.833,-7.746,0;

Duplicates CHEMBL5194328_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p0.sdf

Formula	C₂₆H₂₅F₃N₆O₃
MW	526.52
InChIKey	XVCDPAYDRQBECA-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	6.3059
PSA	114.2
MR	135.534
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.70374
PM7_Total_Energy_ev	-6929.4172
PM7_Electronic_Energy_ev	-53467.90127
PM7_Dipole_Debye	10.44326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	542.68
PM7_COSMO_Volue_cubic_ang	592.06
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.195
PM7_Global_Hardness_ev	3.5975
PM7_Global_Softness_ev	0.27797081306462823
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.899375
PM7_Electrophilicity_ev	3.311889124391939
OPENEYE_Name	2-(butylamino)-~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILES	c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)CNCCCC
Canonical_SMILES	CCCCNCC(=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)/f/h32-33H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.013,-6.8643,0;4.4465,-6.4808,0;8.0187,-6.9705,0;7.0243,-7.0766,0;6.03,-7.1828,0;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;8.96,-6.3672,0;9.0661,-7.3615,0;9.5102,-6.8113,0;4.8506,-6.1863,0;4.0425,-6.7754,0;8.0718,-7.4677,0;7.9656,-6.4733,0;7.0774,-7.5738,0;6.9713,-6.5794,0;6.0831,-7.6799,0;5.9769,-6.6856,0;2.1673,1.7489,0;2.6605,-6.236,0;4.833,-7.746,0;
Duplicates	CHEMBL5194328_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194328_p0.sdf