CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189395_p7 (2531463)

Formula C₂₇H₂₂F₃N₆O₂

MW 519.51

InChIKey JCHPCYGJFBKVFG-BCGBNQOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 4.73708

PSA 100.35

MR 139.062

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.81111

PM7_Total_Energy_ev -6708.39119

PM7_Electronic_Energy_ev -52817.53009

PM7_Dipole_Debye 27.9714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.744

PM7_LUMO_Energy_ev -4.64

PM7_COSMO_Area_square_ang 512.06

PM7_COSMO_Volue_cubic_ang 588.37

PM7_Electron_Affinity_ev 4.64

PM7_Ionization_Energy_ev 11.744

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -8.192

PM7_Electronigativity_ev 8.192

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 9.446630630630631

OPENEYE_Name 4-[[4-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carbonyl]piperazin-1-ium-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3ccc(nc3)c4nc(no4)c5ccc(cc5)C(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C27H21F3N6O2/c28-27(29,30)22-8-5-20(6-9-22)24-33-25(38-34-24)23-10-7-21(16-32-23)26(37)36-13-11-35(12-14-36)17-19-3-1-18(15-31)2-4-19/h1-10,16H,11-14,17H2/p+1/fC27H22F3N6O2/h35H/q+1

InChI_3D 1S/C27H21F3N6O2/c28-27(29,30)22-8-5-20(6-9-22)24-33-25(38-34-24)23-10-7-21(16-32-23)26(37)36-13-11-35(12-14-36)17-19-3-1-18(15-31)2-4-19/h1-10,16H,11-14,17H2/p+1

AuxInfo 1/1/N:2,3,7,8,4,5,6,9,10,11,24,25,22,23,1,12,26,13,16,14,15,17,18,19,20,21,27,36,37,38,28,29,30,31,33,32,34,35/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(28,29,30)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s18;s15;;;s22;s23;s16;s17;t1;s12d18;s19d20;d19;s21s22s23;s24s25s26;d21;s20s31;s27;s27;s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:6.9585,6.5356,0;7.2623,4.8318,0;5.6316,5.4244,0;-4.2225,4.2137,0;-2.6385,4.9215,0;;6.9189,3.8871,0;5.2883,4.4797,0;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;6.6169,5.5957,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-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;-4.4556,6.8618,0;7.3,7.4754,0;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;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;7.7545,4.9196,0;5.3106,5.8078,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;7.2416,3.5052,0;4.7957,4.3941,0;-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;5.483,1.0331,0;

Duplicates CHEMBL5189395_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p7.sdf

Formula	C₂₇H₂₂F₃N₆O₂
MW	519.51
InChIKey	JCHPCYGJFBKVFG-BCGBNQOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	4.73708
PSA	100.35
MR	139.062
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.81111
PM7_Total_Energy_ev	-6708.39119
PM7_Electronic_Energy_ev	-52817.53009
PM7_Dipole_Debye	27.9714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.744
PM7_LUMO_Energy_ev	-4.64
PM7_COSMO_Area_square_ang	512.06
PM7_COSMO_Volue_cubic_ang	588.37
PM7_Electron_Affinity_ev	4.64
PM7_Ionization_Energy_ev	11.744
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-8.192
PM7_Electronigativity_ev	8.192
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	9.446630630630631
OPENEYE_Name	4-[[4-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carbonyl]piperazin-1-ium-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3ccc(nc3)c4nc(no4)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C27H21F3N6O2/c28-27(29,30)22-8-5-20(6-9-22)24-33-25(38-34-24)23-10-7-21(16-32-23)26(37)36-13-11-35(12-14-36)17-19-3-1-18(15-31)2-4-19/h1-10,16H,11-14,17H2/p+1/fC27H22F3N6O2/h35H/q+1
InChI_3D	1S/C27H21F3N6O2/c28-27(29,30)22-8-5-20(6-9-22)24-33-25(38-34-24)23-10-7-21(16-32-23)26(37)36-13-11-35(12-14-36)17-19-3-1-18(15-31)2-4-19/h1-10,16H,11-14,17H2/p+1
AuxInfo	1/1/N:2,3,7,8,4,5,6,9,10,11,24,25,22,23,1,12,26,13,16,14,15,17,18,19,20,21,27,36,37,38,28,29,30,31,33,32,34,35/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(28,29,30)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s18;s15;;;s22;s23;s16;s17;t1;s12d18;s19d20;d19;s21s22s23;s24s25s26;d21;s20s31;s27;s27;s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:6.9585,6.5356,0;7.2623,4.8318,0;5.6316,5.4244,0;-4.2225,4.2137,0;-2.6385,4.9215,0;;6.9189,3.8871,0;5.2883,4.4797,0;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;6.6169,5.5957,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-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;-4.4556,6.8618,0;7.3,7.4754,0;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;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;7.7545,4.9196,0;5.3106,5.8078,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;7.2416,3.5052,0;4.7957,4.3941,0;-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;5.483,1.0331,0;
Duplicates	CHEMBL5189395_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p7.sdf