CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194034_p0 (2536597)

Formula C₃₂H₃₁F₅N₈O₃

MW 670.65

InChIKey HEAOYZUDBIUSJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.78

logP 3.952

PSA 106.47

MR 170.748

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.46076

PM7_Total_Energy_ev -9049.74173

PM7_Electronic_Energy_ev -82514.47359

PM7_Dipole_Debye 5.4132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.223

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 605.68

PM7_COSMO_Volue_cubic_ang 734.46

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.223

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 2.6983290037493304

OPENEYE_Name 4-[4-[4-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one

SMILES c1cc(ccc1Cn2c(=O)n(cn2)c3ccc(cc3)N4CCN(CC4)C(C)C(c5ccc(cc5F)F)(Cn6cncn6)O)OC(F)(F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)Cc1ccc(cc1)OC(F)(F)F)C)(Cn1ncnc1)O

InChI 1/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3

InChI_3D 1S/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3/t22-,31-/m1/s1

AuxInfo 1/0/N:27,1,2,10,6,7,4,5,8,9,3,25,26,23,24,11,28,29,12,13,21,30,14,19,17,16,18,15,20,22,31,32,44,45,46,47,48,33,34,35,40,38,36,37,39,41,42,43/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(35,36,37)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;;;s1d2;s3;s4d5;s6d7;s8d9;s10d11;s11d15;;;;;s23;s24;;s14;;s27;s15s29s30;;s12d13;d12;d21;s13s29s34;s16s21s22;s17s23s24;s22s28s35;s25s26s30;d22;s31;s18s32;s19;s20;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s42;/rC:3.5451,-7.5541,0;2.1443,-8.5779,0;3.1174,3.3906,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;4.1382,-8.3657,0;2.7375,-9.3895,0;4.1175,3.3905,0;4.1225,5.1257,0;1.3657,7.806,0;.0592,6.8522,0;2.5511,-7.6644,0;2.6174,4.2626,0;.8674,-3.508,0;.8674,-1.4976,0;3.7374,-9.2875,0;4.6225,4.2537,0;3.1174,5.1346,0;.0579,-5.0977,0;1.6756,-5.0968,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.1326,3.2626,0;1.9611,-6.857,0;.8674,5.2626,0;.8674,3.2626,0;.8674,4.2626,0;5.7643,-10.593,0;.3642,7.8044,0;1.679,6.8546,0;.3664,-6.0506,0;.8674,6.2626,0;.8674,-4.508,0;.8674,-.4976,0;1.371,-6.0497,0;.8674,1.5126,0;2.6261,-4.7862,0;-.1326,4.2626,0;4.7701,-10.7003,0;5.6225,4.2493,0;2.62,6.0021,0;5.657,-9.5987,0;5.8717,-11.5872,0;6.7585,-10.4856,0;3.7465,-7.0965,0;1.6471,-8.6309,0;2.8668,2.958,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;4.6352,-8.3105,0;2.5341,-9.8462,0;4.3662,2.9568,0;4.3751,5.5572,0;1.6585,8.2113,0;-.4162,6.6971,0;-.4176,-4.9433,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.1326,3.7626,0;-.1326,2.7626,0;-.6326,3.2626,0;1.5574,-7.1521,0;2.3647,-6.562,0;1.3674,5.2626,0;.3674,5.2626,0;1.3674,3.2626,0;-.3826,4.6956,0;

Duplicates CHEMBL5194034_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p0.sdf

Formula	C₃₂H₃₁F₅N₈O₃
MW	670.65
InChIKey	HEAOYZUDBIUSJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.78
logP	3.952
PSA	106.47
MR	170.748
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.46076
PM7_Total_Energy_ev	-9049.74173
PM7_Electronic_Energy_ev	-82514.47359
PM7_Dipole_Debye	5.4132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.223
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	605.68
PM7_COSMO_Volue_cubic_ang	734.46
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.223
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	2.6983290037493304
OPENEYE_Name	4-[4-[4-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one
SMILES	c1cc(ccc1Cn2c(=O)n(cn2)c3ccc(cc3)N4CCN(CC4)C(C)C(c5ccc(cc5F)F)(Cn6cncn6)O)OC(F)(F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)Cc1ccc(cc1)OC(F)(F)F)C)(Cn1ncnc1)O
InChI	1/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3
InChI_3D	1S/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3/t22-,31-/m1/s1
AuxInfo	1/0/N:27,1,2,10,6,7,4,5,8,9,3,25,26,23,24,11,28,29,12,13,21,30,14,19,17,16,18,15,20,22,31,32,44,45,46,47,48,33,34,35,40,38,36,37,39,41,42,43/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(35,36,37)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;;;s1d2;s3;s4d5;s6d7;s8d9;s10d11;s11d15;;;;;s23;s24;;s14;;s27;s15s29s30;;s12d13;d12;d21;s13s29s34;s16s21s22;s17s23s24;s22s28s35;s25s26s30;d22;s31;s18s32;s19;s20;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s42;/rC:3.5451,-7.5541,0;2.1443,-8.5779,0;3.1174,3.3906,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;4.1382,-8.3657,0;2.7375,-9.3895,0;4.1175,3.3905,0;4.1225,5.1257,0;1.3657,7.806,0;.0592,6.8522,0;2.5511,-7.6644,0;2.6174,4.2626,0;.8674,-3.508,0;.8674,-1.4976,0;3.7374,-9.2875,0;4.6225,4.2537,0;3.1174,5.1346,0;.0579,-5.0977,0;1.6756,-5.0968,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.1326,3.2626,0;1.9611,-6.857,0;.8674,5.2626,0;.8674,3.2626,0;.8674,4.2626,0;5.7643,-10.593,0;.3642,7.8044,0;1.679,6.8546,0;.3664,-6.0506,0;.8674,6.2626,0;.8674,-4.508,0;.8674,-.4976,0;1.371,-6.0497,0;.8674,1.5126,0;2.6261,-4.7862,0;-.1326,4.2626,0;4.7701,-10.7003,0;5.6225,4.2493,0;2.62,6.0021,0;5.657,-9.5987,0;5.8717,-11.5872,0;6.7585,-10.4856,0;3.7465,-7.0965,0;1.6471,-8.6309,0;2.8668,2.958,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;4.6352,-8.3105,0;2.5341,-9.8462,0;4.3662,2.9568,0;4.3751,5.5572,0;1.6585,8.2113,0;-.4162,6.6971,0;-.4176,-4.9433,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.1326,3.7626,0;-.1326,2.7626,0;-.6326,3.2626,0;1.5574,-7.1521,0;2.3647,-6.562,0;1.3674,5.2626,0;.3674,5.2626,0;1.3674,3.2626,0;-.3826,4.6956,0;
Duplicates	CHEMBL5194034_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p0.sdf