CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198840_p0 (2541783)

Formula C₃₀H₂₈F₃N₇O₃

MW 591.6

InChIKey GGNLPEJABPNUDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.54

PSA 102.41

MR 159.58

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.77082

PM7_Total_Energy_ev -7645.82492

PM7_Electronic_Energy_ev -65870.85327

PM7_Dipole_Debye 3.7247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.813

PM7_COSMO_Area_square_ang 581.76

PM7_COSMO_Volue_cubic_ang 662.37

PM7_Electron_Affinity_ev 1.813

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 4.024355176132279

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

SMILES c1cc(cc2c1cc(n2C)C(=O)N3CCN(CC3)CCC)Oc4cnc(cn4)c5nc(no5)c6ccc(cc6)C(F)(F)F

Canonical_SMILES CCCN1CCN(CC1)C(=O)c1cc2c(n1C)cc(cc2)Oc1cnc(cn1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C30H28F3N7O3/c1-3-10-39-11-13-40(14-12-39)29(41)25-15-20-6-9-22(16-24(20)38(25)2)42-26-18-34-23(17-35-26)28-36-27(37-43-28)19-4-7-21(8-5-19)30(31,32)33/h4-9,15-18H,3,10-14H2,1-2H3

InChI_3D 1S/C30H28F3N7O3/c1-3-10-39-11-13-40(14-12-39)29(41)25-15-20-6-9-22(16-24(20)38(25)2)42-26-18-34-23(17-35-26)28-36-27(37-43-28)19-4-7-21(8-5-19)30(31,32)33/h4-9,15-18H,3,10-14H2,1-2H3

AuxInfo 1/0/N:26,27,28,2,3,1,4,5,6,29,24,25,22,23,7,8,9,10,12,11,13,15,16,14,17,18,19,20,21,30,41,42,43,31,32,33,34,35,37,36,38,40,39/E:(4,5)(7,8)(11,12)(13,14)(31,32,33)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1s7;s2d3;s4d5;s8d11;s6d8;d9;d7;s10;s12;s16;s17;;;s22;s23;;;s26;s28;s13;d10s16;s9d18;s19d20;d19;s14s17s27;s21s22s23;s24s25s29;d21;s20s34;s15s18;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/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;4.2835,-1.2283,0;5.7858,-.3608,0;4.7861,-2.0987,0;6.2884,-1.2312,0;7.2912,-4.7025,0;3.0028,2.268,0;6.7912,-3.8365,0;6.2911,-2.9705,0;-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;3.9011,-.9062,0;3.9002,-1.5494,0;6.2555,-.1893,0;5.6981,.1314,0;4.3159,-2.2688,0;4.8711,-2.5914,0;6.6727,-1.5511,0;6.6708,-.9091,0;6.8582,-4.9525,0;7.7242,-4.4524,0;7.5412,-5.1354,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.2242,-3.5864,0;6.3582,-4.0865,0;6.7241,-2.7204,0;5.8581,-3.2205,0;

Duplicates CHEMBL5198840_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198840_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198840_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198840_p0.sdf

Formula	C₃₀H₂₈F₃N₇O₃
MW	591.6
InChIKey	GGNLPEJABPNUDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.54
PSA	102.41
MR	159.58
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.77082
PM7_Total_Energy_ev	-7645.82492
PM7_Electronic_Energy_ev	-65870.85327
PM7_Dipole_Debye	3.7247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.813
PM7_COSMO_Area_square_ang	581.76
PM7_COSMO_Volue_cubic_ang	662.37
PM7_Electron_Affinity_ev	1.813
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	4.024355176132279
OPENEYE_Name	[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-indol-2-yl]-(4-propylpiperazin-1-yl)methanone
SMILES	c1cc(cc2c1cc(n2C)C(=O)N3CCN(CC3)CCC)Oc4cnc(cn4)c5nc(no5)c6ccc(cc6)C(F)(F)F
Canonical_SMILES	CCCN1CCN(CC1)C(=O)c1cc2c(n1C)cc(cc2)Oc1cnc(cn1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C30H28F3N7O3/c1-3-10-39-11-13-40(14-12-39)29(41)25-15-20-6-9-22(16-24(20)38(25)2)42-26-18-34-23(17-35-26)28-36-27(37-43-28)19-4-7-21(8-5-19)30(31,32)33/h4-9,15-18H,3,10-14H2,1-2H3
InChI_3D	1S/C30H28F3N7O3/c1-3-10-39-11-13-40(14-12-39)29(41)25-15-20-6-9-22(16-24(20)38(25)2)42-26-18-34-23(17-35-26)28-36-27(37-43-28)19-4-7-21(8-5-19)30(31,32)33/h4-9,15-18H,3,10-14H2,1-2H3
AuxInfo	1/0/N:26,27,28,2,3,1,4,5,6,29,24,25,22,23,7,8,9,10,12,11,13,15,16,14,17,18,19,20,21,30,41,42,43,31,32,33,34,35,37,36,38,40,39/E:(4,5)(7,8)(11,12)(13,14)(31,32,33)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1s7;s2d3;s4d5;s8d11;s6d8;d9;d7;s10;s12;s16;s17;;;s22;s23;;;s26;s28;s13;d10s16;s9d18;s19d20;d19;s14s17s27;s21s22s23;s24s25s29;d21;s20s34;s15s18;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/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;4.2835,-1.2283,0;5.7858,-.3608,0;4.7861,-2.0987,0;6.2884,-1.2312,0;7.2912,-4.7025,0;3.0028,2.268,0;6.7912,-3.8365,0;6.2911,-2.9705,0;-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;3.9011,-.9062,0;3.9002,-1.5494,0;6.2555,-.1893,0;5.6981,.1314,0;4.3159,-2.2688,0;4.8711,-2.5914,0;6.6727,-1.5511,0;6.6708,-.9091,0;6.8582,-4.9525,0;7.7242,-4.4524,0;7.5412,-5.1354,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.2242,-3.5864,0;6.3582,-4.0865,0;6.7241,-2.7204,0;5.8581,-3.2205,0;
Duplicates	CHEMBL5198840_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198840_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198840_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198840_p0.sdf