CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190970_p0 (2533235)

Formula C₂₇H₃₁F₃N₂O₃

MW 488.55

InChIKey VYBWMKSUFOPUQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.26

logP 6.7819

PSA 43.82

MR 134.806

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.2029

PM7_Total_Energy_ev -6389.43432

PM7_Electronic_Energy_ev -55644.57011

PM7_Dipole_Debye 3.72021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 479.71

PM7_COSMO_Volue_cubic_ang 578.58

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.071669467510215

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

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCCN4CCCCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN2CCCCCC2)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

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

AuxInfo 1/0/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.8366,-4.5585,0;7.3404,-3.688,0;5.841,-4.7049,0;6.9807,-2.7513,0;5.1061,-4.0164,0;6.0222,-2.4558,0;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;5.188,-3.0197,0;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;7.3141,-4.7068,0;6.7979,-5.057,0;7.755,-3.4085,0;7.7059,-4.0292,0;6.0218,-5.1711,0;5.4266,-4.9847,0;7.0192,-2.2528,0;7.4755,-2.6792,0;4.8536,-4.448,0;4.6292,-3.866,0;5.6565,-2.1147,0;6.2727,-2.0231,0;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;

Duplicates CHEMBL5190970_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p0.sdf

Formula	C₂₇H₃₁F₃N₂O₃
MW	488.55
InChIKey	VYBWMKSUFOPUQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.26
logP	6.7819
PSA	43.82
MR	134.806
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.2029
PM7_Total_Energy_ev	-6389.43432
PM7_Electronic_Energy_ev	-55644.57011
PM7_Dipole_Debye	3.72021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	479.71
PM7_COSMO_Volue_cubic_ang	578.58
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.071669467510215
OPENEYE_Name	4-[2-(azepan-1-yl)ethoxy]-2-(4-propoxyphenyl)-6-(trifluoromethoxy)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCCN4CCCCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN2CCCCCC2)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
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
AuxInfo	1/0/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.8366,-4.5585,0;7.3404,-3.688,0;5.841,-4.7049,0;6.9807,-2.7513,0;5.1061,-4.0164,0;6.0222,-2.4558,0;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;5.188,-3.0197,0;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;7.3141,-4.7068,0;6.7979,-5.057,0;7.755,-3.4085,0;7.7059,-4.0292,0;6.0218,-5.1711,0;5.4266,-4.9847,0;7.0192,-2.2528,0;7.4755,-2.6792,0;4.8536,-4.448,0;4.6292,-3.866,0;5.6565,-2.1147,0;6.2727,-2.0231,0;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;
Duplicates	CHEMBL5190970_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190970_p0.sdf