CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190970_p7 (2533236)

Formula C₂₇H₃₂F₃N₂O₃

MW 489.56

InChIKey VYBWMKSUFOPUQW-KLVILUOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.26

logP 6.9961

PSA 45.02

MR 135.769

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.62931

PM7_Total_Energy_ev -6397.12514

PM7_Electronic_Energy_ev -56342.41285

PM7_Dipole_Debye 16.49669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.722

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 478.8

PM7_COSMO_Volue_cubic_ang 579.87

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 10.722

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -7.191

PM7_Electronigativity_ev 7.191

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 7.322356414613424

OPENEYE_Name 4-[2-(azepan-1-ium-1-yl)ethoxy]-2-(4-propoxyphenyl)-6-(trifluoromethoxy)quinoline

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCC[NH+]4CCCCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCCC2)c2c(n1)ccc(c2)OC(F)(F)F

InChI 1/C27H31F3N2O3/c1-2-16-33-21-9-7-20(8-10-21)25-19-26(34-17-15-32-13-5-3-4-6-14-32)23-18-22(35-27(28,29)30)11-12-24(23)31-25/h7-12,18-19H,2-6,13-17H2,1H3/p+1/fC27H32F3N2O3/h32H/q+1

InChI_3D 1S/C27H31F3N2O3/c1-2-16-33-21-9-7-20(8-10-21)25-19-26(34-17-15-32-13-5-3-4-6-14-32)23-18-22(35-27(28,29)30)11-12-24(23)31-25/h7-12,18-19H,2-6,13-17H2,1H3/p+1

AuxInfo 1/1/N:22,23,16,17,18,19,1,2,4,5,6,3,20,21,24,25,26,7,8,10,12,13,9,11,15,14,27,33,34,35,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(28,29,30)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;s19;;s22;;s23;s24;;s11d15;s20s21s24;s12s25;s14s26;s13s27;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;2.6039,-.5053,0;3.4848,1.0014,0;6.1662,-5.6292,0;7.1026,-5.2621,0;5.2962,-5.1233,0;7.4049,-4.3053,0;5.1504,-4.1269,0;6.8393,-3.477,0;8.9739,3.9774,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-1.5128,-1.8772,0;2.6125,1.5125,0;5.8354,-3.3984,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;6.4473,-6.0427,0;5.8253,-5.9949,0;7.6011,-5.3018,0;7.1759,-5.7567,0;5.1472,-5.6006,0;4.7978,-5.084,0;7.7456,-3.9394,0;7.8368,-4.5572,0;4.684,-4.3072,0;4.8711,-3.7121,0;6.7658,-2.9824,0;7.3049,-3.2946,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.9712,3.4827,0;7.9765,4.4827,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.9849,-2.9212,0;

Duplicates CHEMBL5190970_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p7.sdf

Formula	C₂₇H₃₂F₃N₂O₃
MW	489.56
InChIKey	VYBWMKSUFOPUQW-KLVILUOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.26
logP	6.9961
PSA	45.02
MR	135.769
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.62931
PM7_Total_Energy_ev	-6397.12514
PM7_Electronic_Energy_ev	-56342.41285
PM7_Dipole_Debye	16.49669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.722
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	478.8
PM7_COSMO_Volue_cubic_ang	579.87
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	10.722
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-7.191
PM7_Electronigativity_ev	7.191
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	7.322356414613424
OPENEYE_Name	4-[2-(azepan-1-ium-1-yl)ethoxy]-2-(4-propoxyphenyl)-6-(trifluoromethoxy)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCC[NH+]4CCCCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCCC2)c2c(n1)ccc(c2)OC(F)(F)F
InChI	1/C27H31F3N2O3/c1-2-16-33-21-9-7-20(8-10-21)25-19-26(34-17-15-32-13-5-3-4-6-14-32)23-18-22(35-27(28,29)30)11-12-24(23)31-25/h7-12,18-19H,2-6,13-17H2,1H3/p+1/fC27H32F3N2O3/h32H/q+1
InChI_3D	1S/C27H31F3N2O3/c1-2-16-33-21-9-7-20(8-10-21)25-19-26(34-17-15-32-13-5-3-4-6-14-32)23-18-22(35-27(28,29)30)11-12-24(23)31-25/h7-12,18-19H,2-6,13-17H2,1H3/p+1
AuxInfo	1/1/N:22,23,16,17,18,19,1,2,4,5,6,3,20,21,24,25,26,7,8,10,12,13,9,11,15,14,27,33,34,35,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(28,29,30)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;s19;;s22;;s23;s24;;s11d15;s20s21s24;s12s25;s14s26;s13s27;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;2.6039,-.5053,0;3.4848,1.0014,0;6.1662,-5.6292,0;7.1026,-5.2621,0;5.2962,-5.1233,0;7.4049,-4.3053,0;5.1504,-4.1269,0;6.8393,-3.477,0;8.9739,3.9774,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-1.5128,-1.8772,0;2.6125,1.5125,0;5.8354,-3.3984,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;6.4473,-6.0427,0;5.8253,-5.9949,0;7.6011,-5.3018,0;7.1759,-5.7567,0;5.1472,-5.6006,0;4.7978,-5.084,0;7.7456,-3.9394,0;7.8368,-4.5572,0;4.684,-4.3072,0;4.8711,-3.7121,0;6.7658,-2.9824,0;7.3049,-3.2946,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.9712,3.4827,0;7.9765,4.4827,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.9849,-2.9212,0;
Duplicates	CHEMBL5190970_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p7.sdf