CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199867_p7 (2542863)

Formula C₂₆H₃₀F₃N₂O₃

MW 475.53

InChIKey WOZJPQBQYPOPDO-KGNNPROENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

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 6.77

logP 6.606

PSA 45.02

MR 130.962

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.93834

PM7_Total_Energy_ev -6247.35311

PM7_Electronic_Energy_ev -53422.13236

PM7_Dipole_Debye 17.11578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.733

PM7_LUMO_Energy_ev -3.713

PM7_COSMO_Area_square_ang 466.89

PM7_COSMO_Volue_cubic_ang 556.48

PM7_Electron_Affinity_ev 3.713

PM7_Ionization_Energy_ev 10.733

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -7.223

PM7_Electronigativity_ev 7.223

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 7.431870227920228

OPENEYE_Name 4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)-6-(trifluoromethoxy)quinoline

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCC[NH+]4CCCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)OC(F)(F)F

InChI 1/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1/fC26H30F3N2O3/h31H/q+1

InChI_3D 1S/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1

AuxInfo 1/1/N:21,22,16,17,18,1,2,4,5,6,3,19,20,23,24,25,7,8,10,12,13,9,11,15,14,26,32,33,34,27,28,29,30,31/E:(4,5)(6,7)(8,9)(12,13)(27,28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;;s21;;s22;s23;;s11d15;s19s20s23;s12s24;s14s25;s13s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/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;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;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;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;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;6.0109,-2.9302,0;

Duplicates CHEMBL5199867_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.sdf

Formula	C₂₆H₃₀F₃N₂O₃
MW	475.53
InChIKey	WOZJPQBQYPOPDO-KGNNPROENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
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	6.77
logP	6.606
PSA	45.02
MR	130.962
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.93834
PM7_Total_Energy_ev	-6247.35311
PM7_Electronic_Energy_ev	-53422.13236
PM7_Dipole_Debye	17.11578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.733
PM7_LUMO_Energy_ev	-3.713
PM7_COSMO_Area_square_ang	466.89
PM7_COSMO_Volue_cubic_ang	556.48
PM7_Electron_Affinity_ev	3.713
PM7_Ionization_Energy_ev	10.733
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-7.223
PM7_Electronigativity_ev	7.223
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	7.431870227920228
OPENEYE_Name	4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)-6-(trifluoromethoxy)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCC[NH+]4CCCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)OC(F)(F)F
InChI	1/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1/fC26H30F3N2O3/h31H/q+1
InChI_3D	1S/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1
AuxInfo	1/1/N:21,22,16,17,18,1,2,4,5,6,3,19,20,23,24,25,7,8,10,12,13,9,11,15,14,26,32,33,34,27,28,29,30,31/E:(4,5)(6,7)(8,9)(12,13)(27,28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;;s21;;s22;s23;;s11d15;s19s20s23;s12s24;s14s25;s13s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/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;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;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;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;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;6.0109,-2.9302,0;
Duplicates	CHEMBL5199867_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.sdf