CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197245_p7 (2540106)

Formula C₂₈H₂₅F₃N₇O₃

MW 564.55

InChIKey IVWGVYANMZGHFP-MGPNYTDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 4.974

PSA 103.61

MR 150.929

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.22083

PM7_Total_Energy_ev -7352.86836

PM7_Electronic_Energy_ev -61278.21669

PM7_Dipole_Debye 43.43337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.02

PM7_LUMO_Energy_ev -4.218

PM7_COSMO_Area_square_ang 544.59

PM7_COSMO_Volue_cubic_ang 625.18

PM7_Electron_Affinity_ev 4.218

PM7_Ionization_Energy_ev 11.02

PM7_Energy_Gap_ev 6.802

PM7_Global_Hardness_ev 3.401

PM7_Global_Softness_ev 0.2940311673037342

PM7_Chemical_Potential_ev -7.619

PM7_Electronigativity_ev 7.619

PM7_Back_Donation_Energy_ev -0.85025

PM7_Electrophilicity_ev 8.534131284916201

OPENEYE_Name (4-methylpiperazin-4-ium-1-yl)-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-indol-2-yl]methanone

SMILES c1cc(cc2c1cc(n2C)C(=O)N3CC[NH+](CC3)C)Oc4cnc(cn4)c5nc(no5)c6ccc(cc6)C(F)(F)F

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)c1cc2c(n1C)cc(cc2)Oc1cnc(cn1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C28H24F3N7O3/c1-36-9-11-38(12-10-36)27(39)23-13-18-5-8-20(14-22(18)37(23)2)40-24-16-32-21(15-33-24)26-34-25(35-41-26)17-3-6-19(7-4-17)28(29,30)31/h3-8,13-16H,9-12H2,1-2H3/p+1/fC28H25F3N7O3/h36H/q+1

InChI_3D 1S/C28H24F3N7O3/c1-36-9-11-38(12-10-36)27(39)23-13-18-5-8-20(14-22(18)37(23)2)40-24-16-32-21(15-33-24)26-34-25(35-41-26)17-3-6-19(7-4-17)28(29,30)31/h3-8,13-16H,9-12H2,1-2H3/p+1

AuxInfo 1/1/N:27,26,2,3,1,4,5,6,24,25,22,23,7,8,9,10,12,11,13,15,16,14,17,18,19,20,21,28,39,40,41,29,30,31,32,35,33,34,36,38,37/E:(3,4)(6,7)(9,10)(11,12)(29,30,31)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1s7;s2d3;s4d5;s8d11;s6d8;d9;d7;s10;s12;s16;s17;;;s22;s23;;;s13;d10s16;s9d18;s19d20;d19;s14s17s26;s21s22s23;s24s25s27;d21;s20s32;s15s18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s35;/rC:.868,-.4978,0;-6.8204,-2.7157,0;-5.2352,-3.4209,0;-7.229,-3.6341,0;-5.6438,-4.3393,0;;2.6938,-.3125,0;.868,1.5138,0;-2.5993,-.5018,0;-2.6025,1.5032,0;1.736,-.0012,0;-5.8256,-2.6137,0;-6.6427,-4.4506,0;1.736,1.0058,0;0,1.0058,0;-3.4698,.0007,0;3.2858,.5023,0;-1.732,1.0007,0;-5.4191,-1.7001,0;-4.3365,-.4981,0;4.2858,.5024,0;5.7858,-.3608,0;4.2835,-1.2283,0;6.2884,-1.2312,0;4.7861,-2.0987,0;3.0028,2.268,0;7.4367,-2.6997,0;-7.0492,-5.3643,0;-3.4671,1.0007,0;-1.7262,-.0043,0;-4.4393,-1.4927,0;-5.9212,-.8335,0;2.6938,1.3169,0;4.7859,-.3636,0;5.7911,-2.1045,0;4.7857,1.3684,0;-5.2486,-.0872,0;-.8675,1.5032,0;-7.9629,-4.9578,0;-6.1355,-5.7707,0;-7.4557,-6.2779,0;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;-2.6008,-1.0017,0;-2.6032,2.0032,0;5.6981,.1314,0;6.2555,-.1893,0;3.9002,-1.5494,0;3.9011,-.9062,0;6.6708,-.9091,0;6.6727,-1.5511,0;4.8711,-2.5914,0;4.3159,-2.2688,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.6068,-2.2295,0;7.2666,-3.1699,0;7.9069,-2.8698,0;5.7033,-2.5967,0;

Duplicates CHEMBL5197245_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197245_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197245_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197245_p7.sdf

Formula	C₂₈H₂₅F₃N₇O₃
MW	564.55
InChIKey	IVWGVYANMZGHFP-MGPNYTDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	4.974
PSA	103.61
MR	150.929
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.22083
PM7_Total_Energy_ev	-7352.86836
PM7_Electronic_Energy_ev	-61278.21669
PM7_Dipole_Debye	43.43337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.02
PM7_LUMO_Energy_ev	-4.218
PM7_COSMO_Area_square_ang	544.59
PM7_COSMO_Volue_cubic_ang	625.18
PM7_Electron_Affinity_ev	4.218
PM7_Ionization_Energy_ev	11.02
PM7_Energy_Gap_ev	6.802
PM7_Global_Hardness_ev	3.401
PM7_Global_Softness_ev	0.2940311673037342
PM7_Chemical_Potential_ev	-7.619
PM7_Electronigativity_ev	7.619
PM7_Back_Donation_Energy_ev	-0.85025
PM7_Electrophilicity_ev	8.534131284916201
OPENEYE_Name	(4-methylpiperazin-4-ium-1-yl)-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-indol-2-yl]methanone
SMILES	c1cc(cc2c1cc(n2C)C(=O)N3CC[NH+](CC3)C)Oc4cnc(cn4)c5nc(no5)c6ccc(cc6)C(F)(F)F
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)c1cc2c(n1C)cc(cc2)Oc1cnc(cn1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C28H24F3N7O3/c1-36-9-11-38(12-10-36)27(39)23-13-18-5-8-20(14-22(18)37(23)2)40-24-16-32-21(15-33-24)26-34-25(35-41-26)17-3-6-19(7-4-17)28(29,30)31/h3-8,13-16H,9-12H2,1-2H3/p+1/fC28H25F3N7O3/h36H/q+1
InChI_3D	1S/C28H24F3N7O3/c1-36-9-11-38(12-10-36)27(39)23-13-18-5-8-20(14-22(18)37(23)2)40-24-16-32-21(15-33-24)26-34-25(35-41-26)17-3-6-19(7-4-17)28(29,30)31/h3-8,13-16H,9-12H2,1-2H3/p+1
AuxInfo	1/1/N:27,26,2,3,1,4,5,6,24,25,22,23,7,8,9,10,12,11,13,15,16,14,17,18,19,20,21,28,39,40,41,29,30,31,32,35,33,34,36,38,37/E:(3,4)(6,7)(9,10)(11,12)(29,30,31)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1s7;s2d3;s4d5;s8d11;s6d8;d9;d7;s10;s12;s16;s17;;;s22;s23;;;s13;d10s16;s9d18;s19d20;d19;s14s17s26;s21s22s23;s24s25s27;d21;s20s32;s15s18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s35;/rC:.868,-.4978,0;-6.8204,-2.7157,0;-5.2352,-3.4209,0;-7.229,-3.6341,0;-5.6438,-4.3393,0;;2.6938,-.3125,0;.868,1.5138,0;-2.5993,-.5018,0;-2.6025,1.5032,0;1.736,-.0012,0;-5.8256,-2.6137,0;-6.6427,-4.4506,0;1.736,1.0058,0;0,1.0058,0;-3.4698,.0007,0;3.2858,.5023,0;-1.732,1.0007,0;-5.4191,-1.7001,0;-4.3365,-.4981,0;4.2858,.5024,0;5.7858,-.3608,0;4.2835,-1.2283,0;6.2884,-1.2312,0;4.7861,-2.0987,0;3.0028,2.268,0;7.4367,-2.6997,0;-7.0492,-5.3643,0;-3.4671,1.0007,0;-1.7262,-.0043,0;-4.4393,-1.4927,0;-5.9212,-.8335,0;2.6938,1.3169,0;4.7859,-.3636,0;5.7911,-2.1045,0;4.7857,1.3684,0;-5.2486,-.0872,0;-.8675,1.5032,0;-7.9629,-4.9578,0;-6.1355,-5.7707,0;-7.4557,-6.2779,0;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;-2.6008,-1.0017,0;-2.6032,2.0032,0;5.6981,.1314,0;6.2555,-.1893,0;3.9002,-1.5494,0;3.9011,-.9062,0;6.6708,-.9091,0;6.6727,-1.5511,0;4.8711,-2.5914,0;4.3159,-2.2688,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.6068,-2.2295,0;7.2666,-3.1699,0;7.9069,-2.8698,0;5.7033,-2.5967,0;
Duplicates	CHEMBL5197245_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197245_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197245_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197245_p7.sdf