CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192011 (2534367)

Formula C₂₅H₂₁F₃N₄O

MW 450.47

InChIKey IIPMUFPTFYPICX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 6.1228

PSA 59.81

MR 120.606

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.45782

PM7_Total_Energy_ev -5790.24962

PM7_Electronic_Energy_ev -49448.02402

PM7_Dipole_Debye 9.51073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 394.99

PM7_COSMO_Volue_cubic_ang 531.12

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.929537493645145

OPENEYE_Name ~{N}-(4-phenylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]butanamide

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)CCCn3cc(nn3)c4ccc(cc4)C(F)(F)F

Canonical_SMILES O=C(Nc1ccc(cc1)c1ccccc1)CCCn1nnc(c1)c1ccc(cc1)C(F)(F)F

InChI 1/C25H21F3N4O/c26-25(27,28)21-12-8-20(9-13-21)23-17-32(31-30-23)16-4-7-24(33)29-22-14-10-19(11-15-22)18-5-2-1-3-6-18/h1-3,5-6,8-15,17H,4,7,16H2,(H,29,33)/f/h29H

InChI_3D 1S/C25H21F3N4O/c26-25(27,28)21-12-8-20(9-13-21)23-17-32(31-30-23)16-4-7-24(33)29-22-14-10-19(11-15-22)18-5-2-1-3-6-18/h1-3,5-6,8-15,17H,4,7,16H2,(H,29,33)

AuxInfo 1/1/N:1,2,3,23,4,5,22,6,7,8,9,10,11,12,13,24,14,15,16,17,18,19,20,21,25,31,32,33,29,26,27,28,30/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;;d4s5;s8d9s15;s6d7;s10d11;s12d13;d14s17;;s21;s22;s23;s18;s20;d26;s14s24s27;s19s21;d21;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s29;/rC:-.0748,11.1103,0;.7935,10.6141,0;-.9415,10.6114,0;.795,9.6089,0;-.94,9.6062,0;.1259,-2.673,0;-1.2765,-1.6513,0;.7981,7.6037,0;-.9369,7.601,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;.7996,6.5985,0;-.9354,6.5958,0;;-.0717,9.0999,0;-.0702,8.0999,0;-.2823,-1.76,0;-1.4662,-3.3849,0;-.0671,6.0895,0;.3065,-.9518,0;.8012,4.5908,0;.8027,3.5908,0;.8042,2.5908,0;.8058,1.5908,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0656,5.0895,0;1.6664,5.0921,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;-.0756,11.6103,0;1.2257,10.8654,0;-1.3746,10.8614,0;1.2291,9.3608,0;-1.3734,9.3569,0;.6231,-2.7252,0;-1.4786,-1.194,0;1.2303,7.855,0;-1.37,7.851,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;1.2337,6.3504,0;-1.3688,6.3465,0;-.4756,.1543,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;-.4982,4.8388,0;

Duplicates CHEMBL5192011

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192011.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192011.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192011.sdf

Formula	C₂₅H₂₁F₃N₄O
MW	450.47
InChIKey	IIPMUFPTFYPICX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	6.1228
PSA	59.81
MR	120.606
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.45782
PM7_Total_Energy_ev	-5790.24962
PM7_Electronic_Energy_ev	-49448.02402
PM7_Dipole_Debye	9.51073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	394.99
PM7_COSMO_Volue_cubic_ang	531.12
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.929537493645145
OPENEYE_Name	~{N}-(4-phenylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]butanamide
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)CCCn3cc(nn3)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)c1ccccc1)CCCn1nnc(c1)c1ccc(cc1)C(F)(F)F
InChI	1/C25H21F3N4O/c26-25(27,28)21-12-8-20(9-13-21)23-17-32(31-30-23)16-4-7-24(33)29-22-14-10-19(11-15-22)18-5-2-1-3-6-18/h1-3,5-6,8-15,17H,4,7,16H2,(H,29,33)/f/h29H
InChI_3D	1S/C25H21F3N4O/c26-25(27,28)21-12-8-20(9-13-21)23-17-32(31-30-23)16-4-7-24(33)29-22-14-10-19(11-15-22)18-5-2-1-3-6-18/h1-3,5-6,8-15,17H,4,7,16H2,(H,29,33)
AuxInfo	1/1/N:1,2,3,23,4,5,22,6,7,8,9,10,11,12,13,24,14,15,16,17,18,19,20,21,25,31,32,33,29,26,27,28,30/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;;d4s5;s8d9s15;s6d7;s10d11;s12d13;d14s17;;s21;s22;s23;s18;s20;d26;s14s24s27;s19s21;d21;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s29;/rC:-.0748,11.1103,0;.7935,10.6141,0;-.9415,10.6114,0;.795,9.6089,0;-.94,9.6062,0;.1259,-2.673,0;-1.2765,-1.6513,0;.7981,7.6037,0;-.9369,7.601,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;.7996,6.5985,0;-.9354,6.5958,0;;-.0717,9.0999,0;-.0702,8.0999,0;-.2823,-1.76,0;-1.4662,-3.3849,0;-.0671,6.0895,0;.3065,-.9518,0;.8012,4.5908,0;.8027,3.5908,0;.8042,2.5908,0;.8058,1.5908,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0656,5.0895,0;1.6664,5.0921,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;-.0756,11.6103,0;1.2257,10.8654,0;-1.3746,10.8614,0;1.2291,9.3608,0;-1.3734,9.3569,0;.6231,-2.7252,0;-1.4786,-1.194,0;1.2303,7.855,0;-1.37,7.851,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;1.2337,6.3504,0;-1.3688,6.3465,0;-.4756,.1543,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;-.4982,4.8388,0;
Duplicates	CHEMBL5192011
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192011.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192011.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192011.sdf