CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199356_p0 (2542314)

Formula C₂₉H₂₄F₃N₅O₃

MW 547.54

InChIKey LCUKRLGGQBQTPJ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.34568

PSA 83.62

MR 146.837

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.21664

PM7_Total_Energy_ev -7097.68598

PM7_Electronic_Energy_ev -69274.97795

PM7_Dipole_Debye 6.15645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 453.02

PM7_COSMO_Volue_cubic_ang 626.81

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.040710744058728

OPENEYE_Name 4-[[5-[[(1~{S})-3-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxy-benzonitrile

SMILES C(#N)c1ccc(cc1Oc2ccccc2)Cn3cncc3CN4CC(=O)N(CC4)c5cccc(c5)OC(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1Oc1ccccc1)Cn1cncc1CN1CCN(C(=O)C1)c1cccc(c1)OC(F)(F)F

InChI 1/C29H24F3N5O3/c30-29(31,32)40-26-8-4-5-23(14-26)37-12-11-35(19-28(37)38)18-24-16-34-20-36(24)17-21-9-10-22(15-33)27(13-21)39-25-6-2-1-3-7-25/h1-10,13-14,16,20H,11-12,17-19H2

InChI_3D 1S/C29H24F3N5O3/c30-29(31,32)40-26-8-4-5-23(14-26)37-12-11-35(19-28(37)38)18-24-16-34-20-36(24)17-21-9-10-22(15-33)27(13-21)39-25-6-2-1-3-7-25/h1-10,13-14,16,20H,11-12,17-19H2

AuxInfo 1/0/N:2,3,4,5,8,9,10,11,7,6,26,25,12,13,1,14,27,28,24,15,17,16,18,22,19,20,21,23,29,38,39,40,30,31,34,32,33,35,36,37/E:(2,3)(6,7)(30,31,32)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;d5;s3;d4;s5;;;;;s1s6;s7d12;s8d13;d9s10;d11s13;s12d16;d14;;s23;;s25;s17;s22;;t1;s14d15;s15s22s27;s18s23s25;s24s26s28;d23;s19s21;s20s29;s29;s29;s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-4.7007,2.5419,0;-3.5233,8.1885,0;-2.7765,7.5235,0;-4.4745,7.8798,0;1.7371,-2.9989,0;-3.0026,2.1855,0;-2.0532,2.4997,0;1.7327,-1.9989,0;-2.9829,6.5397,0;-4.6809,6.896,0;.8673,-3.5028,0;-2.5938,4.1485,0;-.0024,-2.0015,0;1.6782,4.0979,0;.3675,5.0531,0;-3.7514,2.8562,0;-1.845,3.4779,0;.8674,-1.4976,0;-3.9362,6.221,0;-.0069,-3.0066,0;-3.5507,3.8411,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8943,3.788,0;.8674,2.5126,0;-1.5197,-4.8838,0;-5.65,2.2276,0;1.3691,5.0504,0;.0564,4.0981,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-4.2956,4.5083,0;-1.5211,-3.8838,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;-3.4206,8.6779,0;-2.3016,7.6799,0;-4.8465,8.2139,0;2.1708,-3.2476,0;-3.1046,1.696,0;-1.6808,2.1661,0;2.1654,-1.7482,0;-2.6095,6.2072,0;-5.1565,6.7417,0;.8695,-4.0028,0;-2.4896,4.6376,0;-.435,-1.7508,0;2.1535,3.9426,0;.0743,5.4581,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.0494,4.2633,0;-.7393,3.3126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5199356_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p0.sdf

Formula	C₂₉H₂₄F₃N₅O₃
MW	547.54
InChIKey	LCUKRLGGQBQTPJ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.34568
PSA	83.62
MR	146.837
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.21664
PM7_Total_Energy_ev	-7097.68598
PM7_Electronic_Energy_ev	-69274.97795
PM7_Dipole_Debye	6.15645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	453.02
PM7_COSMO_Volue_cubic_ang	626.81
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.040710744058728
OPENEYE_Name	4-[[5-[[(1~{S})-3-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxy-benzonitrile
SMILES	C(#N)c1ccc(cc1Oc2ccccc2)Cn3cncc3CN4CC(=O)N(CC4)c5cccc(c5)OC(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1Oc1ccccc1)Cn1cncc1CN1CCN(C(=O)C1)c1cccc(c1)OC(F)(F)F
InChI	1/C29H24F3N5O3/c30-29(31,32)40-26-8-4-5-23(14-26)37-12-11-35(19-28(37)38)18-24-16-34-20-36(24)17-21-9-10-22(15-33)27(13-21)39-25-6-2-1-3-7-25/h1-10,13-14,16,20H,11-12,17-19H2
InChI_3D	1S/C29H24F3N5O3/c30-29(31,32)40-26-8-4-5-23(14-26)37-12-11-35(19-28(37)38)18-24-16-34-20-36(24)17-21-9-10-22(15-33)27(13-21)39-25-6-2-1-3-7-25/h1-10,13-14,16,20H,11-12,17-19H2
AuxInfo	1/0/N:2,3,4,5,8,9,10,11,7,6,26,25,12,13,1,14,27,28,24,15,17,16,18,22,19,20,21,23,29,38,39,40,30,31,34,32,33,35,36,37/E:(2,3)(6,7)(30,31,32)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;d5;s3;d4;s5;;;;;s1s6;s7d12;s8d13;d9s10;d11s13;s12d16;d14;;s23;;s25;s17;s22;;t1;s14d15;s15s22s27;s18s23s25;s24s26s28;d23;s19s21;s20s29;s29;s29;s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-4.7007,2.5419,0;-3.5233,8.1885,0;-2.7765,7.5235,0;-4.4745,7.8798,0;1.7371,-2.9989,0;-3.0026,2.1855,0;-2.0532,2.4997,0;1.7327,-1.9989,0;-2.9829,6.5397,0;-4.6809,6.896,0;.8673,-3.5028,0;-2.5938,4.1485,0;-.0024,-2.0015,0;1.6782,4.0979,0;.3675,5.0531,0;-3.7514,2.8562,0;-1.845,3.4779,0;.8674,-1.4976,0;-3.9362,6.221,0;-.0069,-3.0066,0;-3.5507,3.8411,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8943,3.788,0;.8674,2.5126,0;-1.5197,-4.8838,0;-5.65,2.2276,0;1.3691,5.0504,0;.0564,4.0981,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-4.2956,4.5083,0;-1.5211,-3.8838,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;-3.4206,8.6779,0;-2.3016,7.6799,0;-4.8465,8.2139,0;2.1708,-3.2476,0;-3.1046,1.696,0;-1.6808,2.1661,0;2.1654,-1.7482,0;-2.6095,6.2072,0;-5.1565,6.7417,0;.8695,-4.0028,0;-2.4896,4.6376,0;-.435,-1.7508,0;2.1535,3.9426,0;.0743,5.4581,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.0494,4.2633,0;-.7393,3.3126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5199356_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p0.sdf