CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187259 (2529156)

Formula C₂₄H₂₃F₃N₆O₃

MW 500.48

InChIKey FMAUNNHWYUDVKV-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 5.6768

PSA 107.1

MR 124.955

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.86886

PM7_Total_Energy_ev -6656.26789

PM7_Electronic_Energy_ev -49131.03795

PM7_Dipole_Debye 2.96694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 513.06

PM7_COSMO_Volue_cubic_ang 563.33

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 3.0576011029411765

OPENEYE_Name 1-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]oxazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

SMILES c1cc(ccc1C(F)(F)F)NC(=O)Nc2nc(co2)COc3ccc(cc3)CCCCn4ccnn4

Canonical_SMILES O=C(Nc1ccc(cc1)C(F)(F)F)Nc1occ(n1)COc1ccc(cc1)CCCCn1ccnn1

InChI 1/C24H23F3N6O3/c25-24(26,27)18-6-8-19(9-7-18)29-22(34)31-23-30-20(16-36-23)15-35-21-10-4-17(5-11-21)3-1-2-13-33-14-12-28-32-33/h4-12,14,16H,1-3,13,15H2,(H2,29,30,31,34)/f/h29,31H

InChI_3D 1S/C24H23F3N6O3/c25-24(26,27)18-6-8-19(9-7-18)29-22(34)31-23-30-20(16-36-23)15-35-21-10-4-17(5-11-21)3-1-2-13-33-14-12-28-32-33/h4-12,14,16H,1-3,13,15H2,(H2,29,30,31,34)

AuxInfo 1/1/N:21,22,19,3,4,1,2,5,6,7,8,9,23,10,20,11,12,13,14,16,15,18,17,24,34,35,36,25,29,26,30,27,28,31,33,32/E:(4,5)(6,7)(8,9)(10,11)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s3d4;s1d2;s5d6;s7d8;d11;;;s12;s16;s19;s21;s22;s13;s9;s16d17;d25;s10s23s27;s14s18;s17s18;d18;s11s17;s15s20;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;/rC:-6.5535,14.8042,0;-6.7322,13.0785,0;-.3751,7.0388,0;1.3599,7.0414,0;-5.5537,14.7007,0;-5.7324,12.9749,0;-.3766,8.044,0;1.3584,8.0466,0;;-.3065,.9518,0;-2.1585,10.1434,0;.4932,6.5426,0;-7.1377,13.9926,0;-5.138,13.7855,0;.4901,8.553,0;-1.245,10.5503,0;-2.3324,11.7536,0;-3.7352,12.7696,0;.4947,5.5426,0;-.3782,10.0517,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;-8.1324,14.0956,0;1.0015,0,0;-1.3525,11.546,0;1.3133,.9518,0;.5008,1.5426,0;-4.1434,13.6825,0;-2.7405,12.6666,0;-4.3218,11.9597,0;-2.8325,10.8825,0;.4886,9.553,0;-8.2354,13.1009,0;-8.0294,15.0903,0;-9.1271,14.1986,0;-6.7583,15.2604,0;-7.0261,12.6739,0;-.8074,6.7875,0;1.7929,6.7915,0;-5.2616,15.1065,0;-5.5297,12.5179,0;-.8108,8.292,0;1.7917,8.296,0;-.2944,-.4041,0;-.7821,1.1061,0;-2.2609,9.654,0;.9947,5.5434,0;-.0053,5.5418,0;-.1289,10.4851,0;-.6276,9.6183,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-3.8501,14.0875,0;-2.4473,13.0715,0;

Duplicates CHEMBL5187259

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187259.sdf

Formula	C₂₄H₂₃F₃N₆O₃
MW	500.48
InChIKey	FMAUNNHWYUDVKV-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	5.6768
PSA	107.1
MR	124.955
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.86886
PM7_Total_Energy_ev	-6656.26789
PM7_Electronic_Energy_ev	-49131.03795
PM7_Dipole_Debye	2.96694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	513.06
PM7_COSMO_Volue_cubic_ang	563.33
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	3.0576011029411765
OPENEYE_Name	1-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]oxazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)Nc2nc(co2)COc3ccc(cc3)CCCCn4ccnn4
Canonical_SMILES	O=C(Nc1ccc(cc1)C(F)(F)F)Nc1occ(n1)COc1ccc(cc1)CCCCn1ccnn1
InChI	1/C24H23F3N6O3/c25-24(26,27)18-6-8-19(9-7-18)29-22(34)31-23-30-20(16-36-23)15-35-21-10-4-17(5-11-21)3-1-2-13-33-14-12-28-32-33/h4-12,14,16H,1-3,13,15H2,(H2,29,30,31,34)/f/h29,31H
InChI_3D	1S/C24H23F3N6O3/c25-24(26,27)18-6-8-19(9-7-18)29-22(34)31-23-30-20(16-36-23)15-35-21-10-4-17(5-11-21)3-1-2-13-33-14-12-28-32-33/h4-12,14,16H,1-3,13,15H2,(H2,29,30,31,34)
AuxInfo	1/1/N:21,22,19,3,4,1,2,5,6,7,8,9,23,10,20,11,12,13,14,16,15,18,17,24,34,35,36,25,29,26,30,27,28,31,33,32/E:(4,5)(6,7)(8,9)(10,11)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s3d4;s1d2;s5d6;s7d8;d11;;;s12;s16;s19;s21;s22;s13;s9;s16d17;d25;s10s23s27;s14s18;s17s18;d18;s11s17;s15s20;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;/rC:-6.5535,14.8042,0;-6.7322,13.0785,0;-.3751,7.0388,0;1.3599,7.0414,0;-5.5537,14.7007,0;-5.7324,12.9749,0;-.3766,8.044,0;1.3584,8.0466,0;;-.3065,.9518,0;-2.1585,10.1434,0;.4932,6.5426,0;-7.1377,13.9926,0;-5.138,13.7855,0;.4901,8.553,0;-1.245,10.5503,0;-2.3324,11.7536,0;-3.7352,12.7696,0;.4947,5.5426,0;-.3782,10.0517,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;-8.1324,14.0956,0;1.0015,0,0;-1.3525,11.546,0;1.3133,.9518,0;.5008,1.5426,0;-4.1434,13.6825,0;-2.7405,12.6666,0;-4.3218,11.9597,0;-2.8325,10.8825,0;.4886,9.553,0;-8.2354,13.1009,0;-8.0294,15.0903,0;-9.1271,14.1986,0;-6.7583,15.2604,0;-7.0261,12.6739,0;-.8074,6.7875,0;1.7929,6.7915,0;-5.2616,15.1065,0;-5.5297,12.5179,0;-.8108,8.292,0;1.7917,8.296,0;-.2944,-.4041,0;-.7821,1.1061,0;-2.2609,9.654,0;.9947,5.5434,0;-.0053,5.5418,0;-.1289,10.4851,0;-.6276,9.6183,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-3.8501,14.0875,0;-2.4473,13.0715,0;
Duplicates	CHEMBL5187259
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187259.sdf