CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195805_p7 (2538539)

Formula C₂₇H₂₈F₄N₅O₂

MW 530.55

InChIKey YSPBCZVGICJNAE-IUOREESLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.48

logP 5.46548

PSA 75.59

MR 140.47

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.69122

PM7_Total_Energy_ev -7070.75433

PM7_Electronic_Energy_ev -67451.84139

PM7_Dipole_Debye 14.9774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.928

PM7_LUMO_Energy_ev -4.248

PM7_COSMO_Area_square_ang 454.18

PM7_COSMO_Volue_cubic_ang 618.07

PM7_Electron_Affinity_ev 4.248

PM7_Ionization_Energy_ev 11.928

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -8.088

PM7_Electronigativity_ev 8.088

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 8.517675

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

SMILES C(#N)c1cc(ccc1F)Cn2cncc2C[NH+]3CC(=O)N(CC3CCCC)c4cccc(c4)OC(F)(F)F

Canonical_SMILES CCCC[C@H]1CN(c2cccc(c2)OC(F)(F)F)C(=O)C[N@H+]1Cc1cncn1Cc1ccc(c(c1)C#N)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/p+1/fC27H28F4N5O2/h34H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-5.4853,1.0572,0;1.7371,-2.9989,0;-2.4817,.9616,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0117,.1075,0;-3.9558,1.8765,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-4.4859,1.0224,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-4.0165,.1336,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.3766,5.4623,0;-2.4291,2.6914,0;-.2601,2.851,0;2.3397,2.6472,0;3.0309,4.524,0;2.6853,3.5856,0;-1.5197,-4.8838,0;-6.4847,1.092,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-4.5438,-.7161,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;2.1708,-3.2476,0;-1.9819,.9464,0;2.1654,-1.7482,0;.8695,-4.0028,0;-2.7743,-.3326,0;-4.1913,2.3176,0;-.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;2.227,.9173,0;3.8458,5.2895,0;2.9074,5.6352,0;3.5494,5.9315,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;2.8089,2.4744,0;1.8705,2.8201,0;2.5618,4.6968,0;3.5001,4.3512,0;3.1545,3.4128,0;2.2161,3.7584,0;1.1895,1.895,0;

Duplicates CHEMBL5195805_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p7.sdf

Formula	C₂₇H₂₈F₄N₅O₂
MW	530.55
InChIKey	YSPBCZVGICJNAE-IUOREESLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.48
logP	5.46548
PSA	75.59
MR	140.47
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.69122
PM7_Total_Energy_ev	-7070.75433
PM7_Electronic_Energy_ev	-67451.84139
PM7_Dipole_Debye	14.9774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.928
PM7_LUMO_Energy_ev	-4.248
PM7_COSMO_Area_square_ang	454.18
PM7_COSMO_Volue_cubic_ang	618.07
PM7_Electron_Affinity_ev	4.248
PM7_Ionization_Energy_ev	11.928
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-8.088
PM7_Electronigativity_ev	8.088
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	8.517675
OPENEYE_Name	5-[[5-[[(1~{R},2~{S})-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-ium-1-yl]methyl]imidazol-1-yl]methyl]-2-fluoro-benzonitrile
SMILES	C(#N)c1cc(ccc1F)Cn2cncc2C[NH+]3CC(=O)N(CC3CCCC)c4cccc(c4)OC(F)(F)F
Canonical_SMILES	CCCC[C@H]1CN(c2cccc(c2)OC(F)(F)F)C(=O)C[N@H+]1Cc1cncn1Cc1ccc(c(c1)C#N)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/p+1/fC27H28F4N5O2/h34H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-5.4853,1.0572,0;1.7371,-2.9989,0;-2.4817,.9616,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0117,.1075,0;-3.9558,1.8765,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-4.4859,1.0224,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-4.0165,.1336,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.3766,5.4623,0;-2.4291,2.6914,0;-.2601,2.851,0;2.3397,2.6472,0;3.0309,4.524,0;2.6853,3.5856,0;-1.5197,-4.8838,0;-6.4847,1.092,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-4.5438,-.7161,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;2.1708,-3.2476,0;-1.9819,.9464,0;2.1654,-1.7482,0;.8695,-4.0028,0;-2.7743,-.3326,0;-4.1913,2.3176,0;-.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;2.227,.9173,0;3.8458,5.2895,0;2.9074,5.6352,0;3.5494,5.9315,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;2.8089,2.4744,0;1.8705,2.8201,0;2.5618,4.6968,0;3.5001,4.3512,0;3.1545,3.4128,0;2.2161,3.7584,0;1.1895,1.895,0;
Duplicates	CHEMBL5195805_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195805_p7.sdf