CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193929_p7 (2536488)

Formula C₂₉H₂₅F₆N₄O₃

MW 591.54

InChIKey VJXPGWAIDOHMFG-ZLLULIKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 6.4115

PSA 72.9

MR 148.042

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.31425

PM7_Total_Energy_ev -8316.03066

PM7_Electronic_Energy_ev -73983.2384

PM7_Dipole_Debye 17.55269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.437

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 506.38

PM7_COSMO_Volue_cubic_ang 653.6

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 12.437

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -8.2205

PM7_Electronigativity_ev 8.2205

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 8.013354707695957

OPENEYE_Name [4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]-[2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone

SMILES c1ccc(c(c1)c2nc(no2)c3ccc(cc3)C(F)(F)F)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F

Canonical_SMILES O=C(c1ccccc1c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C29H24F6N4O3/c30-28(31,32)18-41-22-11-5-19(6-12-22)17-38-13-15-39(16-14-38)27(40)24-4-2-1-3-23(24)26-36-25(37-42-26)20-7-9-21(10-8-20)29(33,34)35/h1-12H,13-18H2/p+1/fC29H25F6N4O3/h38H/q+1

InChI_3D 1S/C29H24F6N4O3/c30-28(31,32)18-41-22-11-5-19(6-12-22)17-38-13-15-39(16-14-38)27(40)24-4-2-1-3-23(24)26-36-25(37-42-26)20-7-9-21(10-8-20)29(33,34)35/h1-12H,13-18H2/p+1

AuxInfo 1/1/N:1,2,3,6,9,10,4,5,7,8,11,12,24,25,22,23,26,27,16,13,17,18,14,15,19,20,21,29,28,40,41,42,37,38,39,30,31,33,32,34,36,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31,32)(33,34,35)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d9;s10;s4d5;d3;d6s14;s9d10;s7d8;s11d12;s13;s14;s15;;;s22;s23;s16;;s17;s27;s19d20;d19;s21s22s23;s24s25s26;d21;s20s31;s18s27;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;2.6849,-6.1084,0;1.0967,-6.8069,0;-1.5216,-1.8752,0;3.0895,-7.0286,0;1.5013,-7.727,0;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;1.6905,-6.0023,0;-.6541,-3.3777,0;-.6481,-2.3726,0;-.9043,3.6158,0;2.4998,-7.8426,0;-2.1995,5.1534,0;1.2879,-5.0869,0;.2105,-3.8803,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-3.8283,5.7426,0;2.9024,-8.758,0;-4.8127,5.5671,0;.309,-4.8753,0;1.7937,-4.2224,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.1243,-3.4733,0;-2.8438,5.9182,0;3.8178,-8.3554,0;1.987,-9.1605,0;3.3049,-9.6734,0;-4.6372,4.5826,0;-4.9883,6.5516,0;-5.7972,5.3915,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;2.98,-5.7049,0;.5997,-6.7516,0;-1.5231,-1.3752,0;3.5867,-7.0817,0;1.2044,-8.1293,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-3.9161,6.2349,0;-3.7405,5.2504,0;1.1895,1.895,0;

Duplicates CHEMBL5193929_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193929_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193929_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193929_p7.sdf

Formula	C₂₉H₂₅F₆N₄O₃
MW	591.54
InChIKey	VJXPGWAIDOHMFG-ZLLULIKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	6.4115
PSA	72.9
MR	148.042
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.31425
PM7_Total_Energy_ev	-8316.03066
PM7_Electronic_Energy_ev	-73983.2384
PM7_Dipole_Debye	17.55269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.437
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	506.38
PM7_COSMO_Volue_cubic_ang	653.6
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	12.437
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-8.2205
PM7_Electronigativity_ev	8.2205
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	8.013354707695957
OPENEYE_Name	[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]-[2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone
SMILES	c1ccc(c(c1)c2nc(no2)c3ccc(cc3)C(F)(F)F)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F
Canonical_SMILES	O=C(c1ccccc1c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C29H24F6N4O3/c30-28(31,32)18-41-22-11-5-19(6-12-22)17-38-13-15-39(16-14-38)27(40)24-4-2-1-3-23(24)26-36-25(37-42-26)20-7-9-21(10-8-20)29(33,34)35/h1-12H,13-18H2/p+1/fC29H25F6N4O3/h38H/q+1
InChI_3D	1S/C29H24F6N4O3/c30-28(31,32)18-41-22-11-5-19(6-12-22)17-38-13-15-39(16-14-38)27(40)24-4-2-1-3-23(24)26-36-25(37-42-26)20-7-9-21(10-8-20)29(33,34)35/h1-12H,13-18H2/p+1
AuxInfo	1/1/N:1,2,3,6,9,10,4,5,7,8,11,12,24,25,22,23,26,27,16,13,17,18,14,15,19,20,21,29,28,40,41,42,37,38,39,30,31,33,32,34,36,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31,32)(33,34,35)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d9;s10;s4d5;d3;d6s14;s9d10;s7d8;s11d12;s13;s14;s15;;;s22;s23;s16;;s17;s27;s19d20;d19;s21s22s23;s24s25s26;d21;s20s31;s18s27;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;2.6849,-6.1084,0;1.0967,-6.8069,0;-1.5216,-1.8752,0;3.0895,-7.0286,0;1.5013,-7.727,0;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;1.6905,-6.0023,0;-.6541,-3.3777,0;-.6481,-2.3726,0;-.9043,3.6158,0;2.4998,-7.8426,0;-2.1995,5.1534,0;1.2879,-5.0869,0;.2105,-3.8803,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-3.8283,5.7426,0;2.9024,-8.758,0;-4.8127,5.5671,0;.309,-4.8753,0;1.7937,-4.2224,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.1243,-3.4733,0;-2.8438,5.9182,0;3.8178,-8.3554,0;1.987,-9.1605,0;3.3049,-9.6734,0;-4.6372,4.5826,0;-4.9883,6.5516,0;-5.7972,5.3915,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;2.98,-5.7049,0;.5997,-6.7516,0;-1.5231,-1.3752,0;3.5867,-7.0817,0;1.2044,-8.1293,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-3.9161,6.2349,0;-3.7405,5.2504,0;1.1895,1.895,0;
Duplicates	CHEMBL5193929_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193929_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193929_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193929_p7.sdf