CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196246_p0 (2539012)

Formula C₂₅H₂₈F₃N₅O₂

MW 487.53

InChIKey ALLIMXLDTJFWHR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.3722

PSA 64.85

MR 134.732

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.42368

PM7_Total_Energy_ev -6365.81465

PM7_Electronic_Energy_ev -56331.88852

PM7_Dipole_Debye 6.2081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 455.86

PM7_COSMO_Volue_cubic_ang 577.5

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 3.5556999121265376

OPENEYE_Name ~{N}-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-(4-pyridyl)furan-2-carboxamide

SMILES c1cc(c(cc1C(F)(F)F)NC(=O)c2ccc(o2)c3ccncc3)N4CCN(CC4)CCN(C)C

Canonical_SMILES CN(CCN1CCN(CC1)c1ccc(cc1NC(=O)c1ccc(o1)c1ccncc1)C(F)(F)F)C

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)/f/h30H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.5232,-7.5427,0;-5.7062,-5.8203,0;-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;-5.0662,-7.7455,0;-5.9802,-7.3398,0;-5.726,-7.9997,0;-6.1104,-6.1147,0;-5.302,-5.5259,0;-6.0005,-5.4161,0;-3.1815,-5.9201,0;-3.0758,-6.9145,0;-4.0702,-7.0202,0;-4.1759,-6.0258,0;.1805,-4.315,0;

Duplicates CHEMBL5196246_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p0.sdf

Formula	C₂₅H₂₈F₃N₅O₂
MW	487.53
InChIKey	ALLIMXLDTJFWHR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.3722
PSA	64.85
MR	134.732
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.42368
PM7_Total_Energy_ev	-6365.81465
PM7_Electronic_Energy_ev	-56331.88852
PM7_Dipole_Debye	6.2081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	455.86
PM7_COSMO_Volue_cubic_ang	577.5
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	3.5556999121265376
OPENEYE_Name	~{N}-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-(4-pyridyl)furan-2-carboxamide
SMILES	c1cc(c(cc1C(F)(F)F)NC(=O)c2ccc(o2)c3ccncc3)N4CCN(CC4)CCN(C)C
Canonical_SMILES	CN(CCN1CCN(CC1)c1ccc(cc1NC(=O)c1ccc(o1)c1ccncc1)C(F)(F)F)C
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)/f/h30H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.5232,-7.5427,0;-5.7062,-5.8203,0;-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;-5.0662,-7.7455,0;-5.9802,-7.3398,0;-5.726,-7.9997,0;-6.1104,-6.1147,0;-5.302,-5.5259,0;-6.0005,-5.4161,0;-3.1815,-5.9201,0;-3.0758,-6.9145,0;-4.0702,-7.0202,0;-4.1759,-6.0258,0;.1805,-4.315,0;
Duplicates	CHEMBL5196246_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196246_p0.sdf