CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191059_p7 (2533333)

Formula C₂₇H₂₅F₃N₅O₂

MW 508.53

InChIKey IDKQPABEUKOSHS-XDHDFSLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 5.1738

PSA 76.56

MR 139.313

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.66201

PM7_Total_Energy_ev -6563.8863

PM7_Electronic_Energy_ev -52175.13295

PM7_Dipole_Debye 33.84771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.692

PM7_LUMO_Energy_ev -4.129

PM7_COSMO_Area_square_ang 506.33

PM7_COSMO_Volue_cubic_ang 580.58

PM7_Electron_Affinity_ev 4.129

PM7_Ionization_Energy_ev 11.692

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -7.9105

PM7_Electronigativity_ev 7.9105

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 8.273966712944599

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

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

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

InChI 1/C27H24F3N5O2/c1-18-2-4-19(5-3-18)17-34-12-14-35(15-13-34)26(36)21-8-11-23(31-16-21)25-32-24(33-37-25)20-6-9-22(10-7-20)27(28,29)30/h2-11,16H,12-15,17H2,1H3/p+1/fC27H25F3N5O2/h34H/q+1

InChI_3D 1S/C27H24F3N5O2/c1-18-2-4-19(5-3-18)17-34-12-14-35(15-13-34)26(36)21-8-11-23(31-16-21)25-32-24(33-37-25)20-6-9-22(10-7-20)27(28,29)30/h2-11,16H,12-15,17H2,1H3/p+1

AuxInfo 1/1/N:25,6,7,8,9,1,2,3,4,5,10,23,24,21,22,11,26,14,15,12,13,16,17,18,19,20,27,35,36,37,28,29,30,32,31,33,34/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(28,29,30)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s8d9;s4d5;s10;s12;s17;s13;;;s21;s22;s14;s15;s16;s11d17;s18d19;d18;s20s21s22;s23s24s26;d20;s19s30;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s32;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;6.3571,4.5029,0;4.7265,5.0955,0;6.0138,3.5581,0;4.3831,4.1508,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.7117,5.2668,0;5.025,3.3773,0;-4.0477,5.9488,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5982,1.495,0;3.4635,-.0087,0;3.4694,1.9963,0;4.3346,.4926,0;6.0533,6.2066,0;4.6835,2.4374,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;2.5995,.495,0;4.3419,1.4976,0;1.7313,-1.0038,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;6.8494,4.5906,0;4.4055,5.4788,0;6.3365,3.1762,0;3.8905,4.0651,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1059,1.408,0;2.4275,1.9649,0;3.7839,-.3924,0;3.1408,-.3906,0;3.1478,2.3791,0;3.7899,2.3801,0;4.8275,.5768,0;4.504,.0222,0;5.5834,6.3774,0;6.5232,6.0358,0;6.2241,6.6765,0;5.1534,2.2666,0;4.2135,2.6082,0;4.834,1.4091,0;

Duplicates CHEMBL5191059_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191059_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191059_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191059_p7.sdf

Formula	C₂₇H₂₅F₃N₅O₂
MW	508.53
InChIKey	IDKQPABEUKOSHS-XDHDFSLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	5.1738
PSA	76.56
MR	139.313
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.66201
PM7_Total_Energy_ev	-6563.8863
PM7_Electronic_Energy_ev	-52175.13295
PM7_Dipole_Debye	33.84771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.692
PM7_LUMO_Energy_ev	-4.129
PM7_COSMO_Area_square_ang	506.33
PM7_COSMO_Volue_cubic_ang	580.58
PM7_Electron_Affinity_ev	4.129
PM7_Ionization_Energy_ev	11.692
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-7.9105
PM7_Electronigativity_ev	7.9105
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	8.273966712944599
OPENEYE_Name	[4-(p-tolylmethyl)piperazin-4-ium-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)C)C(F)(F)F
Canonical_SMILES	Cc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C27H24F3N5O2/c1-18-2-4-19(5-3-18)17-34-12-14-35(15-13-34)26(36)21-8-11-23(31-16-21)25-32-24(33-37-25)20-6-9-22(10-7-20)27(28,29)30/h2-11,16H,12-15,17H2,1H3/p+1/fC27H25F3N5O2/h34H/q+1
InChI_3D	1S/C27H24F3N5O2/c1-18-2-4-19(5-3-18)17-34-12-14-35(15-13-34)26(36)21-8-11-23(31-16-21)25-32-24(33-37-25)20-6-9-22(10-7-20)27(28,29)30/h2-11,16H,12-15,17H2,1H3/p+1
AuxInfo	1/1/N:25,6,7,8,9,1,2,3,4,5,10,23,24,21,22,11,26,14,15,12,13,16,17,18,19,20,27,35,36,37,28,29,30,32,31,33,34/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(28,29,30)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s8d9;s4d5;s10;s12;s17;s13;;;s21;s22;s14;s15;s16;s11d17;s18d19;d18;s20s21s22;s23s24s26;d20;s19s30;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s32;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;6.3571,4.5029,0;4.7265,5.0955,0;6.0138,3.5581,0;4.3831,4.1508,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.7117,5.2668,0;5.025,3.3773,0;-4.0477,5.9488,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5982,1.495,0;3.4635,-.0087,0;3.4694,1.9963,0;4.3346,.4926,0;6.0533,6.2066,0;4.6835,2.4374,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;2.5995,.495,0;4.3419,1.4976,0;1.7313,-1.0038,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;6.8494,4.5906,0;4.4055,5.4788,0;6.3365,3.1762,0;3.8905,4.0651,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1059,1.408,0;2.4275,1.9649,0;3.7839,-.3924,0;3.1408,-.3906,0;3.1478,2.3791,0;3.7899,2.3801,0;4.8275,.5768,0;4.504,.0222,0;5.5834,6.3774,0;6.5232,6.0358,0;6.2241,6.6765,0;5.1534,2.2666,0;4.2135,2.6082,0;4.834,1.4091,0;
Duplicates	CHEMBL5191059_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191059_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191059_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191059_p7.sdf