CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193768_p7 (2536312)

Formula C₂₆H₃₂BrN₂O₂

MW 484.46

InChIKey WMCYBMVLZGTIDX-DNBOMELHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 6.86

PSA 35.79

MR 136.786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.77683

PM7_Total_Energy_ev -4803.8549

PM7_Electronic_Energy_ev -43460.55194

PM7_Dipole_Debye 17.81412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.718

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 468.18

PM7_COSMO_Volue_cubic_ang 550.45

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 10.718

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -7.1975

PM7_Electronigativity_ev 7.1975

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 7.3574785186763245

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

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

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

InChI 1/C26H31BrN2O2/c1-2-16-30-22-10-7-20(8-11-22)25-19-26(23-18-21(27)9-12-24(23)28-25)31-17-15-29-13-5-3-4-6-14-29/h7-12,18-19H,2-6,13-17H2,1H3/p+1/fC26H32BrN2O2/h29H/q+1

InChI_3D 1S/C26H31BrN2O2/c1-2-16-30-22-10-7-20(8-11-22)25-19-26(23-18-21(27)9-12-24(23)28-25)31-17-15-29-13-5-3-4-6-14-29/h7-12,18-19H,2-6,13-17H2,1H3/p+1

AuxInfo 1/1/N:22,23,16,17,18,19,1,2,6,4,5,3,20,21,24,25,26,7,8,10,14,12,9,11,15,13,31,27,28,29,30/E:(3,4)(5,6)(7,8)(10,11)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;d8s9;s6d7;s8s10;;s16;s16;s17;s18;s19;;s22;;s23;s24;s11d15;s20s21s24;s12s25;s13s26;s14;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;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;6.1662,-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;2.6125,1.5125,0;5.8354,-3.3984,0;6.9686,2.988,0;2.5983,-1.5053,0;-.8653,-.5013,0;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 CHEMBL5193768_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193768_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193768_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193768_p7.sdf

Formula	C₂₆H₃₂BrN₂O₂
MW	484.46
InChIKey	WMCYBMVLZGTIDX-DNBOMELHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	6.86
PSA	35.79
MR	136.786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.77683
PM7_Total_Energy_ev	-4803.8549
PM7_Electronic_Energy_ev	-43460.55194
PM7_Dipole_Debye	17.81412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.718
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	468.18
PM7_COSMO_Volue_cubic_ang	550.45
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	10.718
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-7.1975
PM7_Electronigativity_ev	7.1975
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	7.3574785186763245
OPENEYE_Name	4-[2-(azepan-1-ium-1-yl)ethoxy]-6-bromo-2-(4-propoxyphenyl)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)Br)OCC[NH+]4CCCCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCCC2)c2c(n1)ccc(c2)Br
InChI	1/C26H31BrN2O2/c1-2-16-30-22-10-7-20(8-11-22)25-19-26(23-18-21(27)9-12-24(23)28-25)31-17-15-29-13-5-3-4-6-14-29/h7-12,18-19H,2-6,13-17H2,1H3/p+1/fC26H32BrN2O2/h29H/q+1
InChI_3D	1S/C26H31BrN2O2/c1-2-16-30-22-10-7-20(8-11-22)25-19-26(23-18-21(27)9-12-24(23)28-25)31-17-15-29-13-5-3-4-6-14-29/h7-12,18-19H,2-6,13-17H2,1H3/p+1
AuxInfo	1/1/N:22,23,16,17,18,19,1,2,6,4,5,3,20,21,24,25,26,7,8,10,14,12,9,11,15,13,31,27,28,29,30/E:(3,4)(5,6)(7,8)(10,11)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;d8s9;s6d7;s8s10;;s16;s16;s17;s18;s19;;s22;;s23;s24;s11d15;s20s21s24;s12s25;s13s26;s14;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;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;6.1662,-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;2.6125,1.5125,0;5.8354,-3.3984,0;6.9686,2.988,0;2.5983,-1.5053,0;-.8653,-.5013,0;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	CHEMBL5193768_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193768_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193768_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193768_p7.sdf