CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199356_p7 (2542315)

Formula C₂₉H₂₅F₃N₅O₃

MW 548.55

InChIKey LCUKRLGGQBQTPJ-NQEUHMFJNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.55988

PSA 84.82

MR 147.8

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.72028

PM7_Total_Energy_ev -7104.49108

PM7_Electronic_Energy_ev -68959.25524

PM7_Dipole_Debye 14.04902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.803

PM7_LUMO_Energy_ev -4.299

PM7_COSMO_Area_square_ang 463.76

PM7_COSMO_Volue_cubic_ang 634.96

PM7_Electron_Affinity_ev 4.299

PM7_Ionization_Energy_ev 11.803

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -8.051

PM7_Electronigativity_ev 8.051

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 8.637873267590619

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

SMILES C(#N)c1ccc(cc1Oc2ccccc2)Cn3cncc3C[NH+]4CC(=O)N(CC4)c5cccc(c5)OC(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1Oc1ccccc1)Cn1cncc1C[N@@H+]1CCN(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/p+1/fC29H25F3N5O3/h35H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-4.5374,-.7139,0;-7.2749,4.3632,0;-6.2752,4.3357,0;-7.8035,3.5143,0;1.7371,-2.9989,0;-3.0091,.1075,0;-2.4855,.9595,0;1.7327,-1.9989,0;-5.7993,3.4503,0;-7.3275,2.6289,0;.8673,-3.5028,0;-3.9611,1.8723,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-4.0139,.1381,0;-2.9564,1.8417,0;.8674,-1.4976,0;-6.3231,2.5924,0;-.0069,-3.0066,0;-4.495,1.0206,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4291,2.6914,0;-.2601,2.851,0;-1.5197,-4.8838,0;-5.061,-1.5659,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-5.4945,1.051,0;-1.5211,-3.8838,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;-7.5116,4.8036,0;-6.0128,4.7613,0;-8.3032,3.5302,0;2.1708,-3.2476,0;-2.7717,-.3325,0;-1.9857,.9443,0;2.1654,-1.7482,0;-5.2995,3.4366,0;-7.5918,2.2044,0;.8695,-4.0028,0;-4.1966,2.3134,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5199356_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p7.sdf

Formula	C₂₉H₂₅F₃N₅O₃
MW	548.55
InChIKey	LCUKRLGGQBQTPJ-NQEUHMFJNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.55988
PSA	84.82
MR	147.8
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.72028
PM7_Total_Energy_ev	-7104.49108
PM7_Electronic_Energy_ev	-68959.25524
PM7_Dipole_Debye	14.04902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.803
PM7_LUMO_Energy_ev	-4.299
PM7_COSMO_Area_square_ang	463.76
PM7_COSMO_Volue_cubic_ang	634.96
PM7_Electron_Affinity_ev	4.299
PM7_Ionization_Energy_ev	11.803
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-8.051
PM7_Electronigativity_ev	8.051
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	8.637873267590619
OPENEYE_Name	4-[[5-[[(1~{S})-3-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-ium-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxy-benzonitrile
SMILES	C(#N)c1ccc(cc1Oc2ccccc2)Cn3cncc3C[NH+]4CC(=O)N(CC4)c5cccc(c5)OC(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1Oc1ccccc1)Cn1cncc1C[N@@H+]1CCN(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/p+1/fC29H25F3N5O3/h35H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-4.5374,-.7139,0;-7.2749,4.3632,0;-6.2752,4.3357,0;-7.8035,3.5143,0;1.7371,-2.9989,0;-3.0091,.1075,0;-2.4855,.9595,0;1.7327,-1.9989,0;-5.7993,3.4503,0;-7.3275,2.6289,0;.8673,-3.5028,0;-3.9611,1.8723,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-4.0139,.1381,0;-2.9564,1.8417,0;.8674,-1.4976,0;-6.3231,2.5924,0;-.0069,-3.0066,0;-4.495,1.0206,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4291,2.6914,0;-.2601,2.851,0;-1.5197,-4.8838,0;-5.061,-1.5659,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-5.4945,1.051,0;-1.5211,-3.8838,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;-7.5116,4.8036,0;-6.0128,4.7613,0;-8.3032,3.5302,0;2.1708,-3.2476,0;-2.7717,-.3325,0;-1.9857,.9443,0;2.1654,-1.7482,0;-5.2995,3.4366,0;-7.5918,2.2044,0;.8695,-4.0028,0;-4.1966,2.3134,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5199356_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199356_p7.sdf