CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189435_p7 (2531506)

Formula C₂₇H₂₅F₃N₅O₄S

MW 572.59

InChIKey GHMSMTUDFJNLKZ-ARHTWCTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.48

logP 5.3497

PSA 119.08

MR 147.441

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.61475

PM7_Total_Energy_ev -7330.67785

PM7_Electronic_Energy_ev -59109.44432

PM7_Dipole_Debye 21.99243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.745

PM7_LUMO_Energy_ev -4.526

PM7_COSMO_Area_square_ang 542.87

PM7_COSMO_Volue_cubic_ang 628

PM7_Electron_Affinity_ev 4.526

PM7_Ionization_Energy_ev 11.745

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -8.1355

PM7_Electronigativity_ev 8.1355

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 9.168355762570993

OPENEYE_Name [4-[(4-methylsulfonylphenyl)methyl]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)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)S(=O)(=O)C

InChI 1/C27H24F3N5O4S/c1-40(37,38)22-9-2-18(3-10-22)17-34-12-14-35(15-13-34)26(36)20-6-11-23(31-16-20)25-32-24(33-39-25)19-4-7-21(8-5-19)27(28,29)30/h2-11,16H,12-15,17H2,1H3/p+1/fC27H25F3N5O4S/h34H/q+1

InChI_3D 1S/C27H24F3N5O4S/c1-40(37,38)22-9-2-18(3-10-22)17-34-12-14-35(15-13-34)26(36)20-6-11-23(31-16-20)25-32-24(33-39-25)19-4-7-21(8-5-19)27(28,29)30/h2-11,16H,12-15,17H2,1H3/p+1

AuxInfo 1/1/N:25,6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,26,14,12,13,15,16,17,18,19,20,27,37,38,39,28,29,30,32,31,33,34,35,36,40/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(28,29,30)(37,38)/F:m/E:m/CRV:40.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s26;d20;;;s19s30;s27;s27;s27;s16s25d34d35;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;6.9154,3.8775,0;5.2848,4.4701,0;7.2588,4.8222,0;5.6281,5.4149,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-4.0477,5.9488,0;6.6169,5.5957,0;-.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;7.3,7.4754,0;5.5886,2.7664,0;-4.4556,6.8618,0;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;7.8983,6.194,0;6.0186,6.8771,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;6.9585,6.5356,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;7.2365,3.4941,0;4.7926,4.3823,0;7.7514,4.9078,0;5.3054,5.7968,0;-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;7.77,7.3046,0;6.8301,7.6462,0;7.4708,7.9453,0;6.0585,2.5956,0;5.1187,2.9372,0;5.483,1.0331,0;

Duplicates CHEMBL5189435_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189435_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189435_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189435_p7.sdf

Formula	C₂₇H₂₅F₃N₅O₄S
MW	572.59
InChIKey	GHMSMTUDFJNLKZ-ARHTWCTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.48
logP	5.3497
PSA	119.08
MR	147.441
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.61475
PM7_Total_Energy_ev	-7330.67785
PM7_Electronic_Energy_ev	-59109.44432
PM7_Dipole_Debye	21.99243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.745
PM7_LUMO_Energy_ev	-4.526
PM7_COSMO_Area_square_ang	542.87
PM7_COSMO_Volue_cubic_ang	628
PM7_Electron_Affinity_ev	4.526
PM7_Ionization_Energy_ev	11.745
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-8.1355
PM7_Electronigativity_ev	8.1355
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	9.168355762570993
OPENEYE_Name	[4-[(4-methylsulfonylphenyl)methyl]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)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)S(=O)(=O)C
InChI	1/C27H24F3N5O4S/c1-40(37,38)22-9-2-18(3-10-22)17-34-12-14-35(15-13-34)26(36)20-6-11-23(31-16-20)25-32-24(33-39-25)19-4-7-21(8-5-19)27(28,29)30/h2-11,16H,12-15,17H2,1H3/p+1/fC27H25F3N5O4S/h34H/q+1
InChI_3D	1S/C27H24F3N5O4S/c1-40(37,38)22-9-2-18(3-10-22)17-34-12-14-35(15-13-34)26(36)20-6-11-23(31-16-20)25-32-24(33-39-25)19-4-7-21(8-5-19)27(28,29)30/h2-11,16H,12-15,17H2,1H3/p+1
AuxInfo	1/1/N:25,6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,26,14,12,13,15,16,17,18,19,20,27,37,38,39,28,29,30,32,31,33,34,35,36,40/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(28,29,30)(37,38)/F:m/E:m/CRV:40.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s26;d20;;;s19s30;s27;s27;s27;s16s25d34d35;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;6.9154,3.8775,0;5.2848,4.4701,0;7.2588,4.8222,0;5.6281,5.4149,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-4.0477,5.9488,0;6.6169,5.5957,0;-.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;7.3,7.4754,0;5.5886,2.7664,0;-4.4556,6.8618,0;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;7.8983,6.194,0;6.0186,6.8771,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;6.9585,6.5356,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;7.2365,3.4941,0;4.7926,4.3823,0;7.7514,4.9078,0;5.3054,5.7968,0;-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;7.77,7.3046,0;6.8301,7.6462,0;7.4708,7.9453,0;6.0585,2.5956,0;5.1187,2.9372,0;5.483,1.0331,0;
Duplicates	CHEMBL5189435_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189435_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189435_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189435_p7.sdf