CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195196_p7 (2537882)

Formula C₂₈H₂₄F₆N₅O₃

MW 592.53

InChIKey MNSQQYMBNXXVIN-MOBIVNGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 5.8065

PSA 85.79

MR 145.837

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.12803

PM7_Total_Energy_ev -8365.69985

PM7_Electronic_Energy_ev -68075.83506

PM7_Dipole_Debye 31.87922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.641

PM7_LUMO_Energy_ev -4.058

PM7_COSMO_Area_square_ang 539.23

PM7_COSMO_Volue_cubic_ang 642.56

PM7_Electron_Affinity_ev 4.058

PM7_Ionization_Energy_ev 11.641

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -7.8495

PM7_Electronigativity_ev 7.8495

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 8.125365983120137

OPENEYE_Name [4-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone

SMILES c1ccc(c(c1)C[NH+]2CCN(CC2)C(=O)c3ccc(nc3)c4nc(no4)c5ccc(cc5)C(F)(F)F)OCC(F)(F)F

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccccc1OCC(F)(F)F

InChI 1/C28H23F6N5O3/c29-27(30,31)17-41-23-4-2-1-3-20(23)16-38-11-13-39(14-12-38)26(40)19-7-10-22(35-15-19)25-36-24(37-42-25)18-5-8-21(9-6-18)28(32,33)34/h1-10,15H,11-14,16-17H2/p+1/fC28H24F6N5O3/h38H/q+1

InChI_3D 1S/C28H23F6N5O3/c29-27(30,31)17-41-23-4-2-1-3-20(23)16-38-11-13-39(14-12-38)26(40)19-7-10-22(35-15-19)25-36-24(37-42-25)18-5-8-21(9-6-18)28(32,33)34/h1-10,15H,11-14,16-17H2/p+1

AuxInfo 1/1/N:1,2,6,9,3,4,5,7,8,10,23,24,21,22,11,25,26,12,13,15,14,17,16,18,19,20,28,27,40,41,42,37,38,39,29,30,31,33,32,34,36,35/E:(5,6)(8,9)(11,12)(13,14)(29,30,31)(32,33,34)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;s7d8;d6;d9s15;s10;s12;s17;s13;;;s21;s22;s15;;s14;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s31;s16s26;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:5.623,5.4139,0;6.6067,5.5938,0;-4.2225,4.2137,0;-2.6385,4.9215,0;;5.2814,4.474,0;-4.6326,5.1314,0;-3.0485,5.8392,0;7.2554,4.826,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;5.9302,3.7062,0;6.9205,3.8783,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.5886,2.7664,0;8.5501,3.2915,0;-4.4556,6.8618,0;9.5343,3.4685,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;7.5659,3.1145,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;9.3573,4.4527,0;9.7113,2.4843,0;10.5185,3.6455,0;5.3003,5.7959,0;6.7754,6.0645,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;4.7892,4.3862,0;-5.1301,5.1815,0;-2.754,6.2432,0;7.7473,4.916,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.0585,2.5956,0;5.1187,2.9372,0;8.6386,2.7994,0;8.4616,3.7836,0;5.483,1.0331,0;

Duplicates CHEMBL5195196_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p7.sdf

Formula	C₂₈H₂₄F₆N₅O₃
MW	592.53
InChIKey	MNSQQYMBNXXVIN-MOBIVNGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	5.8065
PSA	85.79
MR	145.837
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.12803
PM7_Total_Energy_ev	-8365.69985
PM7_Electronic_Energy_ev	-68075.83506
PM7_Dipole_Debye	31.87922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.641
PM7_LUMO_Energy_ev	-4.058
PM7_COSMO_Area_square_ang	539.23
PM7_COSMO_Volue_cubic_ang	642.56
PM7_Electron_Affinity_ev	4.058
PM7_Ionization_Energy_ev	11.641
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-7.8495
PM7_Electronigativity_ev	7.8495
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	8.125365983120137
OPENEYE_Name	[4-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1ccc(c(c1)C[NH+]2CCN(CC2)C(=O)c3ccc(nc3)c4nc(no4)c5ccc(cc5)C(F)(F)F)OCC(F)(F)F
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccccc1OCC(F)(F)F
InChI	1/C28H23F6N5O3/c29-27(30,31)17-41-23-4-2-1-3-20(23)16-38-11-13-39(14-12-38)26(40)19-7-10-22(35-15-19)25-36-24(37-42-25)18-5-8-21(9-6-18)28(32,33)34/h1-10,15H,11-14,16-17H2/p+1/fC28H24F6N5O3/h38H/q+1
InChI_3D	1S/C28H23F6N5O3/c29-27(30,31)17-41-23-4-2-1-3-20(23)16-38-11-13-39(14-12-38)26(40)19-7-10-22(35-15-19)25-36-24(37-42-25)18-5-8-21(9-6-18)28(32,33)34/h1-10,15H,11-14,16-17H2/p+1
AuxInfo	1/1/N:1,2,6,9,3,4,5,7,8,10,23,24,21,22,11,25,26,12,13,15,14,17,16,18,19,20,28,27,40,41,42,37,38,39,29,30,31,33,32,34,36,35/E:(5,6)(8,9)(11,12)(13,14)(29,30,31)(32,33,34)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;s7d8;d6;d9s15;s10;s12;s17;s13;;;s21;s22;s15;;s14;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s31;s16s26;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:5.623,5.4139,0;6.6067,5.5938,0;-4.2225,4.2137,0;-2.6385,4.9215,0;;5.2814,4.474,0;-4.6326,5.1314,0;-3.0485,5.8392,0;7.2554,4.826,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;5.9302,3.7062,0;6.9205,3.8783,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.5886,2.7664,0;8.5501,3.2915,0;-4.4556,6.8618,0;9.5343,3.4685,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;7.5659,3.1145,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;9.3573,4.4527,0;9.7113,2.4843,0;10.5185,3.6455,0;5.3003,5.7959,0;6.7754,6.0645,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;4.7892,4.3862,0;-5.1301,5.1815,0;-2.754,6.2432,0;7.7473,4.916,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.0585,2.5956,0;5.1187,2.9372,0;8.6386,2.7994,0;8.4616,3.7836,0;5.483,1.0331,0;
Duplicates	CHEMBL5195196_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p7.sdf