CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195805_p0 (2538538)

Formula C₂₇H₂₇F₄N₅O₂

MW 529.54

InChIKey YSPBCZVGICJNAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.48

logP 5.25128

PSA 74.39

MR 139.507

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.25138

PM7_Total_Energy_ev -7064.07249

PM7_Electronic_Energy_ev -66360.63895

PM7_Dipole_Debye 5.84787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 459.72

PM7_COSMO_Volue_cubic_ang 615.11

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.0525044150110374

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

SMILES C(#N)c1cc(ccc1F)Cn2cncc2CN3CC(=O)N(CC3CCCC)c4cccc(c4)OC(F)(F)F

Canonical_SMILES CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(c(c1)C#N)F)c1cccc(c1)OC(F)(F)F

InChI 1/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-25(28)20(10-19)12-32/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3

InChI_3D 1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-25(28)20(10-19)12-32/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1

AuxInfo 1/0/N:21,25,26,2,24,4,5,3,6,7,8,1,9,22,23,19,18,10,12,11,13,20,16,14,15,17,27,35,36,37,38,28,29,32,30,31,33,34/E:(29,30,31)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;s1s7;s3d7;s4d8;d5s8;s6d11;d9;;s17;;s19;;s12;s16;s20;s21;s24s25;;t1;s9d10;s10s16s22;s13s17s19;s18s20s23;d17;s14s27;s15;s27;s27;s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-4.2846,5.2571,0;1.7371,-2.9989,0;-2.049,3.2489,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0046,2.9371,0;-2.587,4.8983,0;-.0024,-2.0015,0;1.6782,4.8479,0;.3675,5.8031,0;-3.5426,4.5866,0;-1.845,4.2279,0;.8674,-1.4976,0;-.0069,-3.0066,0;-3.7563,3.6044,0;.8674,4.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.8708,1.0176,0;-.8943,4.538,0;.8674,3.2626,0;2.3397,2.6472,0;4.2164,1.956,0;3.278,2.3016,0;-1.5197,-4.8838,0;-5.0265,5.9276,0;1.3691,5.8004,0;.0564,4.8481,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-4.707,3.2943,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;2.1708,-3.2476,0;-1.6765,2.9153,0;2.1654,-1.7482,0;.8695,-4.0028,0;-3.1066,2.4476,0;-2.4829,5.3874,0;-.435,-1.7508,0;2.1535,4.6926,0;.0743,6.2081,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.4016,1.1904,0;4.3399,.8448,0;3.6979,.5484,0;-1.0494,5.0133,0;-.7393,4.0626,0;1.3674,3.2626,0;.3674,3.2626,0;1.8705,2.8201,0;2.5125,3.1164,0;4.3892,2.4252,0;4.6856,1.7831,0;3.1052,1.8324,0;3.4509,2.7708,0;

Duplicates CHEMBL5195805_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p0.sdf

Formula	C₂₇H₂₇F₄N₅O₂
MW	529.54
InChIKey	YSPBCZVGICJNAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.48
logP	5.25128
PSA	74.39
MR	139.507
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.25138
PM7_Total_Energy_ev	-7064.07249
PM7_Electronic_Energy_ev	-66360.63895
PM7_Dipole_Debye	5.84787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	459.72
PM7_COSMO_Volue_cubic_ang	615.11
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.0525044150110374
OPENEYE_Name	5-[[5-[[(1~{R},2~{S})-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluoro-benzonitrile
SMILES	C(#N)c1cc(ccc1F)Cn2cncc2CN3CC(=O)N(CC3CCCC)c4cccc(c4)OC(F)(F)F
Canonical_SMILES	CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(c(c1)C#N)F)c1cccc(c1)OC(F)(F)F
InChI	1/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-25(28)20(10-19)12-32/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3
InChI_3D	1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-25(28)20(10-19)12-32/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
AuxInfo	1/0/N:21,25,26,2,24,4,5,3,6,7,8,1,9,22,23,19,18,10,12,11,13,20,16,14,15,17,27,35,36,37,38,28,29,32,30,31,33,34/E:(29,30,31)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;s1s7;s3d7;s4d8;d5s8;s6d11;d9;;s17;;s19;;s12;s16;s20;s21;s24s25;;t1;s9d10;s10s16s22;s13s17s19;s18s20s23;d17;s14s27;s15;s27;s27;s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-4.2846,5.2571,0;1.7371,-2.9989,0;-2.049,3.2489,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0046,2.9371,0;-2.587,4.8983,0;-.0024,-2.0015,0;1.6782,4.8479,0;.3675,5.8031,0;-3.5426,4.5866,0;-1.845,4.2279,0;.8674,-1.4976,0;-.0069,-3.0066,0;-3.7563,3.6044,0;.8674,4.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.8708,1.0176,0;-.8943,4.538,0;.8674,3.2626,0;2.3397,2.6472,0;4.2164,1.956,0;3.278,2.3016,0;-1.5197,-4.8838,0;-5.0265,5.9276,0;1.3691,5.8004,0;.0564,4.8481,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-4.707,3.2943,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;2.1708,-3.2476,0;-1.6765,2.9153,0;2.1654,-1.7482,0;.8695,-4.0028,0;-3.1066,2.4476,0;-2.4829,5.3874,0;-.435,-1.7508,0;2.1535,4.6926,0;.0743,6.2081,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.4016,1.1904,0;4.3399,.8448,0;3.6979,.5484,0;-1.0494,5.0133,0;-.7393,4.0626,0;1.3674,3.2626,0;.3674,3.2626,0;1.8705,2.8201,0;2.5125,3.1164,0;4.3892,2.4252,0;4.6856,1.7831,0;3.1052,1.8324,0;3.4509,2.7708,0;
Duplicates	CHEMBL5195805_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p0.sdf