CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196246_p7 (2539013)

Formula C₂₅H₂₉F₃N₅O₂

MW 488.54

InChIKey ALLIMXLDTJFWHR-ITJXIVOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.9551

PSA 66.05

MR 135.99

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.373

PM7_Total_Energy_ev -6372.87206

PM7_Electronic_Energy_ev -57086.72502

PM7_Dipole_Debye 32.36575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.816

PM7_LUMO_Energy_ev -4.04

PM7_COSMO_Area_square_ang 453.9

PM7_COSMO_Volue_cubic_ang 581.03

PM7_Electron_Affinity_ev 4.04

PM7_Ionization_Energy_ev 10.816

PM7_Energy_Gap_ev 6.776

PM7_Global_Hardness_ev 3.388

PM7_Global_Softness_ev 0.29515938606847697

PM7_Chemical_Potential_ev -7.428

PM7_Electronigativity_ev 7.428

PM7_Back_Donation_Energy_ev -0.847

PM7_Electrophilicity_ev 8.142736717827628

OPENEYE_Name dimethyl-[2-[4-[2-[[5-(4-pyridyl)furan-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]ammonium

SMILES c1cc(c(cc1C(F)(F)F)NC(=O)c2ccc(o2)c3ccncc3)N4CCN(CC4)CC[NH+](C)C

Canonical_SMILES O=C(c1ccc(o1)c1ccncc1)Nc1cc(ccc1N1CCN(CC1)CC[NH+](C)C)C(F)(F)F

InChI 1/C25H28F3N5O2/c1-31(2)11-12-32-13-15-33(16-14-32)21-4-3-19(25(26,27)28)17-20(21)30-24(34)23-6-5-22(35-23)18-7-9-29-10-8-18/h3-10,17H,11-16H2,1-2H3,(H,30,34)/p+1/fC25H29F3N5O2/h30-31H/q+1

InChI_3D 1S/C25H28F3N5O2/c1-31(2)11-12-32-13-15-33(16-14-32)21-4-3-19(25(26,27)28)17-20(21)30-24(34)23-6-5-22(35-23)18-7-9-29-10-8-18/h3-10,17H,11-16H2,1-2H3,(H,30,34)/p+1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,8,9,24,23,19,20,17,18,7,10,11,13,12,14,15,16,25,33,34,35,26,29,30,28,27,31,32/E:(1,2)(7,8)(9,10)(13,14)(15,16)(26,27,28)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;d5;s6;s5d6;s1d7;s2;s7d12;d3s10;d4;s15;;;s17;s18;;;;s23;s11;s8d9;s12s17s18;s19s20s23;s13s16;s21s22s24;d16;s14s15;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;/rC:2.4429,-6.7023,0;1.4485,-6.8079,0;-.8107,-1.5853,0;-.5017,-2.5379,0;-.8675,.4975,0;.8675,.4975,0;2.2646,-4.9763,0;-.8675,1.5027,0;.8675,1.5027,0;;2.8539,-5.7906,0;.8591,-5.9936,0;1.2642,-5.0737,0;0,-1,0;.4999,-2.5407,0;1.0862,-3.3508,0;-.5385,-7.0144,0;-.7218,-5.2893,0;-1.538,-7.1206,0;-1.7213,-5.3955,0;-5.0118,-7.623,0;-6.1119,-6.7343,0;-3.1287,-6.4173,0;-4.1231,-6.523,0;3.8488,-5.6894,0;0,2.0104,0;-.1353,-6.0993,0;-2.1343,-6.3117,0;.6778,-4.2636,0;-5.1175,-6.6286,0;2.0809,-3.2481,0;.8111,-1.5856,0;3.7475,-4.6945,0;3.9501,-6.6842,0;4.8437,-5.5881,0;2.736,-7.1073,0;1.2449,-7.2646,0;-1.286,-1.43,0;-.7962,-2.9419,0;-1.3001,.2469,0;1.3001,.2469,0;2.4701,-4.5205,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.053,-7.1339,0;-.5723,-7.5132,0;-.8597,-4.8087,0;-.2722,-5.0704,0;-1.3987,-7.6008,0;-1.9863,-7.342,0;-2.2061,-5.2732,0;-1.686,-4.8967,0;-4.5146,-7.5702,0;-5.509,-7.6759,0;-4.959,-8.1203,0;-6.059,-7.2315,0;-6.1647,-6.2371,0;-6.6091,-6.7871,0;-3.1815,-5.9201,0;-3.0758,-6.9145,0;-4.0702,-7.0202,0;-4.1759,-6.0258,0;.1805,-4.315,0;-5.1703,-6.1314,0;

Duplicates CHEMBL5196246_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p7.sdf

Formula	C₂₅H₂₉F₃N₅O₂
MW	488.54
InChIKey	ALLIMXLDTJFWHR-ITJXIVOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.9551
PSA	66.05
MR	135.99
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.373
PM7_Total_Energy_ev	-6372.87206
PM7_Electronic_Energy_ev	-57086.72502
PM7_Dipole_Debye	32.36575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.816
PM7_LUMO_Energy_ev	-4.04
PM7_COSMO_Area_square_ang	453.9
PM7_COSMO_Volue_cubic_ang	581.03
PM7_Electron_Affinity_ev	4.04
PM7_Ionization_Energy_ev	10.816
PM7_Energy_Gap_ev	6.776
PM7_Global_Hardness_ev	3.388
PM7_Global_Softness_ev	0.29515938606847697
PM7_Chemical_Potential_ev	-7.428
PM7_Electronigativity_ev	7.428
PM7_Back_Donation_Energy_ev	-0.847
PM7_Electrophilicity_ev	8.142736717827628
OPENEYE_Name	dimethyl-[2-[4-[2-[[5-(4-pyridyl)furan-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]ammonium
SMILES	c1cc(c(cc1C(F)(F)F)NC(=O)c2ccc(o2)c3ccncc3)N4CCN(CC4)CC[NH+](C)C
Canonical_SMILES	O=C(c1ccc(o1)c1ccncc1)Nc1cc(ccc1N1CCN(CC1)CC[NH+](C)C)C(F)(F)F
InChI	1/C25H28F3N5O2/c1-31(2)11-12-32-13-15-33(16-14-32)21-4-3-19(25(26,27)28)17-20(21)30-24(34)23-6-5-22(35-23)18-7-9-29-10-8-18/h3-10,17H,11-16H2,1-2H3,(H,30,34)/p+1/fC25H29F3N5O2/h30-31H/q+1
InChI_3D	1S/C25H28F3N5O2/c1-31(2)11-12-32-13-15-33(16-14-32)21-4-3-19(25(26,27)28)17-20(21)30-24(34)23-6-5-22(35-23)18-7-9-29-10-8-18/h3-10,17H,11-16H2,1-2H3,(H,30,34)/p+1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,8,9,24,23,19,20,17,18,7,10,11,13,12,14,15,16,25,33,34,35,26,29,30,28,27,31,32/E:(1,2)(7,8)(9,10)(13,14)(15,16)(26,27,28)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;d5;s6;s5d6;s1d7;s2;s7d12;d3s10;d4;s15;;;s17;s18;;;;s23;s11;s8d9;s12s17s18;s19s20s23;s13s16;s21s22s24;d16;s14s15;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;/rC:2.4429,-6.7023,0;1.4485,-6.8079,0;-.8107,-1.5853,0;-.5017,-2.5379,0;-.8675,.4975,0;.8675,.4975,0;2.2646,-4.9763,0;-.8675,1.5027,0;.8675,1.5027,0;;2.8539,-5.7906,0;.8591,-5.9936,0;1.2642,-5.0737,0;0,-1,0;.4999,-2.5407,0;1.0862,-3.3508,0;-.5385,-7.0144,0;-.7218,-5.2893,0;-1.538,-7.1206,0;-1.7213,-5.3955,0;-5.0118,-7.623,0;-6.1119,-6.7343,0;-3.1287,-6.4173,0;-4.1231,-6.523,0;3.8488,-5.6894,0;0,2.0104,0;-.1353,-6.0993,0;-2.1343,-6.3117,0;.6778,-4.2636,0;-5.1175,-6.6286,0;2.0809,-3.2481,0;.8111,-1.5856,0;3.7475,-4.6945,0;3.9501,-6.6842,0;4.8437,-5.5881,0;2.736,-7.1073,0;1.2449,-7.2646,0;-1.286,-1.43,0;-.7962,-2.9419,0;-1.3001,.2469,0;1.3001,.2469,0;2.4701,-4.5205,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.053,-7.1339,0;-.5723,-7.5132,0;-.8597,-4.8087,0;-.2722,-5.0704,0;-1.3987,-7.6008,0;-1.9863,-7.342,0;-2.2061,-5.2732,0;-1.686,-4.8967,0;-4.5146,-7.5702,0;-5.509,-7.6759,0;-4.959,-8.1203,0;-6.059,-7.2315,0;-6.1647,-6.2371,0;-6.6091,-6.7871,0;-3.1815,-5.9201,0;-3.0758,-6.9145,0;-4.0702,-7.0202,0;-4.1759,-6.0258,0;.1805,-4.315,0;-5.1703,-6.1314,0;
Duplicates	CHEMBL5196246_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p7.sdf