CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190384_p7 (2532599)

Formula C₂₇H₂₄ClF₃N₅O₃

MW 558.97

InChIKey IMTJWWUDDTWQOT-KNNVBYLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 67

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 4.67

logP 5.4411

PSA 85.79

MR 145.845

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.59696

PM7_Total_Energy_ev -7111.93181

PM7_Electronic_Energy_ev -56496.94607

PM7_Dipole_Debye 17.41369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.11

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 539.71

PM7_COSMO_Volue_cubic_ang 614.91

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 11.11

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -7.6655

PM7_Electronigativity_ev 7.6655

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 8.529523914936856

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

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)c1noc(n1)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C27H23ClF3N5O3/c28-21-6-3-19(4-7-21)24-33-25(39-34-24)23-10-5-20(15-32-23)26(37)36-13-11-35(12-14-36)16-18-1-8-22(9-2-18)38-17-27(29,30)31/h1-10,15H,11-14,16-17H2/p+1/fC27H24ClF3N5O3/h35H/q+1

InChI_3D 1S/C27H23ClF3N5O3/c28-21-6-3-19(4-7-21)24-33-25(39-34-24)23-10-5-20(15-32-23)26(37)36-13-11-35(12-14-36)16-18-1-8-22(9-2-18)38-17-27(29,30)31/h1-10,15H,11-14,16-17H2/p+1

AuxInfo 1/1/N:4,5,1,2,3,8,9,6,7,10,23,24,21,22,11,25,26,14,12,13,16,15,17,18,19,20,27,39,36,37,38,28,29,30,32,31,33,35,34/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(29,30,31)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s17;s13;;;s21;s22;s14;;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s30;s15s26;s27;s27;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-4.0477,5.9488,0;-.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;6.3153,7.3013,0;5.6722,8.067,0;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;6.9585,6.5356,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.4556,6.8618,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-5.1301,5.1815,0;-2.754,6.2432,0;-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;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;

Duplicates CHEMBL5190384_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190384_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190384_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190384_p7.sdf

Formula	C₂₇H₂₄ClF₃N₅O₃
MW	558.97
InChIKey	IMTJWWUDDTWQOT-KNNVBYLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	67
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	4.67
logP	5.4411
PSA	85.79
MR	145.845
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.59696
PM7_Total_Energy_ev	-7111.93181
PM7_Electronic_Energy_ev	-56496.94607
PM7_Dipole_Debye	17.41369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.11
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	539.71
PM7_COSMO_Volue_cubic_ang	614.91
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	11.11
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-7.6655
PM7_Electronigativity_ev	7.6655
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	8.529523914936856
OPENEYE_Name	[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)c1noc(n1)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C27H23ClF3N5O3/c28-21-6-3-19(4-7-21)24-33-25(39-34-24)23-10-5-20(15-32-23)26(37)36-13-11-35(12-14-36)16-18-1-8-22(9-2-18)38-17-27(29,30)31/h1-10,15H,11-14,16-17H2/p+1/fC27H24ClF3N5O3/h35H/q+1
InChI_3D	1S/C27H23ClF3N5O3/c28-21-6-3-19(4-7-21)24-33-25(39-34-24)23-10-5-20(15-32-23)26(37)36-13-11-35(12-14-36)16-18-1-8-22(9-2-18)38-17-27(29,30)31/h1-10,15H,11-14,16-17H2/p+1
AuxInfo	1/1/N:4,5,1,2,3,8,9,6,7,10,23,24,21,22,11,25,26,14,12,13,16,15,17,18,19,20,27,39,36,37,38,28,29,30,32,31,33,35,34/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(29,30,31)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s17;s13;;;s21;s22;s14;;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s30;s15s26;s27;s27;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-4.0477,5.9488,0;-.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;6.3153,7.3013,0;5.6722,8.067,0;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;6.9585,6.5356,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.4556,6.8618,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-5.1301,5.1815,0;-2.754,6.2432,0;-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;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;
Duplicates	CHEMBL5190384_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190384_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190384_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190384_p7.sdf