CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196490_p7 (2539283)

Formula C₂₉H₂₅F₆N₄O₃

MW 591.54

InChIKey VJQIPEBIYSNPRE-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 -127.72728

PM7_Total_Energy_ev -8315.9701

PM7_Electronic_Energy_ev -65668.70602

PM7_Dipole_Debye 21.80563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.762

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 562.64

PM7_COSMO_Volue_cubic_ang 646.23

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 11.762

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -7.9685

PM7_Electronigativity_ev 7.9685

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 8.36918310926585

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

SMILES c1cc(cc(c1)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)OCC(F)(F)F)c4nc(no4)c5ccc(cc5)C(F)(F)F

Canonical_SMILES O=C(c1cccc(c1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

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

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

AuxInfo 1/1/N:1,2,5,8,9,3,4,6,7,10,11,24,25,22,23,12,26,27,16,13,14,15,17,18,19,20,21,29,28,40,41,42,37,38,39,30,31,33,32,34,36,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31,32)(33,34,35)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;s3d4;s2d12;d5s12;s8d9;s6d7;s10d11;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:-2.3921,-2.3778,0;-2.3892,-3.3778,0;-2.2136,-8.1383,0;-3.6141,-7.1142,0;-1.5216,-1.8752,0;-2.8069,-8.9498,0;-4.2075,-7.9256,0;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;-.6541,-3.3777,0;-2.6202,-7.2247,0;-1.5246,-3.8803,0;-.6481,-2.3726,0;-.9043,3.6158,0;-3.8069,-8.8475,0;-2.1995,5.1534,0;-2.0299,-6.4175,0;-1.5261,-4.8803,0;.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;-4.3971,-9.6547,0;-4.8127,5.5671,0;-2.3376,-5.4644,0;-1.0284,-6.4218,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-.7158,-5.4671,0;-2.8438,5.9182,0;-3.5899,-10.245,0;-5.2044,-9.0645,0;-4.9874,-10.4619,0;-4.6372,4.5826,0;-4.9883,6.5516,0;-5.7972,5.3915,0;-2.8255,-2.1284,0;-2.8222,-3.6278,0;-1.7164,-8.1914,0;-3.8154,-6.6565,0;-1.5231,-1.3752,0;-2.6036,-9.4065,0;-4.7044,-7.8704,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;-.2218,-3.629,0;-.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 CHEMBL5196490_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p7.sdf

Formula	C₂₉H₂₅F₆N₄O₃
MW	591.54
InChIKey	VJQIPEBIYSNPRE-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	-127.72728
PM7_Total_Energy_ev	-8315.9701
PM7_Electronic_Energy_ev	-65668.70602
PM7_Dipole_Debye	21.80563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.762
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	562.64
PM7_COSMO_Volue_cubic_ang	646.23
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	11.762
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-7.9685
PM7_Electronigativity_ev	7.9685
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	8.36918310926585
OPENEYE_Name	[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]-[3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone
SMILES	c1cc(cc(c1)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)OCC(F)(F)F)c4nc(no4)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	O=C(c1cccc(c1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C29H24F6N4O3/c30-28(31,32)18-41-24-10-4-19(5-11-24)17-38-12-14-39(15-13-38)27(40)22-3-1-2-21(16-22)26-36-25(37-42-26)20-6-8-23(9-7-20)29(33,34)35/h1-11,16H,12-15,17-18H2/p+1/fC29H25F6N4O3/h38H/q+1
InChI_3D	1S/C29H24F6N4O3/c30-28(31,32)18-41-24-10-4-19(5-11-24)17-38-12-14-39(15-13-38)27(40)22-3-1-2-21(16-22)26-36-25(37-42-26)20-6-8-23(9-7-20)29(33,34)35/h1-11,16H,12-15,17-18H2/p+1
AuxInfo	1/1/N:1,2,5,8,9,3,4,6,7,10,11,24,25,22,23,12,26,27,16,13,14,15,17,18,19,20,21,29,28,40,41,42,37,38,39,30,31,33,32,34,36,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31,32)(33,34,35)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;s3d4;s2d12;d5s12;s8d9;s6d7;s10d11;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:-2.3921,-2.3778,0;-2.3892,-3.3778,0;-2.2136,-8.1383,0;-3.6141,-7.1142,0;-1.5216,-1.8752,0;-2.8069,-8.9498,0;-4.2075,-7.9256,0;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;-.6541,-3.3777,0;-2.6202,-7.2247,0;-1.5246,-3.8803,0;-.6481,-2.3726,0;-.9043,3.6158,0;-3.8069,-8.8475,0;-2.1995,5.1534,0;-2.0299,-6.4175,0;-1.5261,-4.8803,0;.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;-4.3971,-9.6547,0;-4.8127,5.5671,0;-2.3376,-5.4644,0;-1.0284,-6.4218,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-.7158,-5.4671,0;-2.8438,5.9182,0;-3.5899,-10.245,0;-5.2044,-9.0645,0;-4.9874,-10.4619,0;-4.6372,4.5826,0;-4.9883,6.5516,0;-5.7972,5.3915,0;-2.8255,-2.1284,0;-2.8222,-3.6278,0;-1.7164,-8.1914,0;-3.8154,-6.6565,0;-1.5231,-1.3752,0;-2.6036,-9.4065,0;-4.7044,-7.8704,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;-.2218,-3.629,0;-.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	CHEMBL5196490_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p7.sdf