CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109292_s0_p0 (9977)

Formula C₂₇H₃₅FN₂O₅

MW 486.58

InChIKey DQAREIHZOIODGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.2041

PSA 81.54

MR 132.309

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.80862

PM7_Total_Energy_ev -6100.90016

PM7_Electronic_Energy_ev -62414.6967

PM7_Dipole_Debye 3.54513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 422.8

PM7_COSMO_Volue_cubic_ang 610.95

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.5374361988733773

OPENEYE_Name (2~{S})-1-[(~{Z})-[(4~{a}~{R},9~{a}~{S})-7-fluoro-9~{a}-methoxy-2,3,4,4~{a}-tetrahydro-1~{H}-fluoren-9-ylidene]amino]oxy-3-[2-(3,5-dimethoxyphenyl)ethylamino]propan-2-ol

SMILES c1cc(cc2c1C3CCCCC3(C2=NOCC(CNCCc4cc(cc(c4)OC)OC)O)OC)F

Canonical_SMILES CO[C@@]12CCCC[C@@H]1c1c(/C/2=N/OC[C@H](CNCCc2cc(OC)cc(c2)OC)O)cc(cc1)F

InChI 1/C27H35FN2O5/c1-32-21-12-18(13-22(15-21)33-2)9-11-29-16-20(31)17-35-30-26-24-14-19(28)7-8-23(24)25-6-4-5-10-27(25,26)34-3/h7-8,12-15,20,25,29,31H,4-6,9-11,16-17H2,1-3H3

InChI_3D 1S/C27H35FN2O5/c1-32-21-12-18(13-22(15-21)33-2)9-11-29-16-20(31)17-35-30-26-24-14-19(28)7-8-23(24)25-6-4-5-10-27(25,26)34-3/h7-8,12-15,20,25,29,31H,4-6,9-11,16-17H2,1-3H3/b30-26-/t20-,25+,27-/m0/s1

AuxInfo 1/0/N:20,21,22,14,15,16,2,1,23,17,24,4,5,3,6,25,26,9,12,27,10,11,8,7,18,13,19,35,29,28,30,31,32,33,34/E:(1,2)(12,13)(21,22)(32,33)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d7;d4s5;s4d6;d5s6;s2d3;s7;;s14;s14;s15;s8s16;s13s17s18;;;;s9;s23;;;s25s26;w13;s24s25;s27;s10s20;s11s21;s19s22;s26s28;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:1.2916,-1.175,0;.3065,-.9587,0;.6786,.7423,0;4.1891,9.1244,0;5.061,7.6242,0;5.9242,9.1292,0;1.6566,.5296,0;1.9631,-.4291,0;4.189,8.1244,0;5.0523,9.6294,0;5.933,8.1241,0;;2.4666,1.122,0;4.6229,-.9863,0;4.9434,-.0258,0;3.631,-1.1862,0;4.2719,.7349,0;2.9631,-.4326,0;3.2835,.528,0;5.9118,11.1331,0;6.8032,6.6266,0;3.8599,3.2169,0;3.3237,7.6232,0;2.4583,7.122,0;1.5944,5.6208,0;1.5971,3.6208,0;1.5958,4.6208,0;2.4652,2.122,0;1.593,6.6208,0;2.5958,4.6222,0;5.048,10.6294,0;6.8004,7.6266,0;3.6503,2.2391,0;1.5985,2.6208,0;-.9769,.2139,0;1.4445,-1.651,0;-.0302,-1.3284,0;.527,1.2188,0;3.7554,9.3732,0;5.0609,7.1242,0;6.3558,9.3817,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;3.453,-.3325,0;6.1637,10.7011,0;5.66,11.565,0;6.3438,11.3849,0;6.3032,6.6252,0;7.3032,6.628,0;6.8047,6.1266,0;3.371,3.3217,0;4.3488,3.1121,0;3.9647,3.7058,0;3.5743,7.1905,0;3.0731,8.0559,0;2.7089,6.6893,0;2.2077,7.5547,0;1.0944,5.6201,0;2.0944,5.6215,0;2.0971,3.6215,0;1.0971,3.6201,0;1.0958,4.6201,0;1.1596,6.8702,0;2.8452,5.0555,0;

Duplicates CHEMBL109292_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p0.sdf

Formula	C₂₇H₃₅FN₂O₅
MW	486.58
InChIKey	DQAREIHZOIODGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.2041
PSA	81.54
MR	132.309
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.80862
PM7_Total_Energy_ev	-6100.90016
PM7_Electronic_Energy_ev	-62414.6967
PM7_Dipole_Debye	3.54513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	422.8
PM7_COSMO_Volue_cubic_ang	610.95
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.5374361988733773
OPENEYE_Name	(2~{S})-1-[(~{Z})-[(4~{a}~{R},9~{a}~{S})-7-fluoro-9~{a}-methoxy-2,3,4,4~{a}-tetrahydro-1~{H}-fluoren-9-ylidene]amino]oxy-3-[2-(3,5-dimethoxyphenyl)ethylamino]propan-2-ol
SMILES	c1cc(cc2c1C3CCCCC3(C2=NOCC(CNCCc4cc(cc(c4)OC)OC)O)OC)F
Canonical_SMILES	CO[C@@]12CCCC[C@@H]1c1c(/C/2=N/OC[C@H](CNCCc2cc(OC)cc(c2)OC)O)cc(cc1)F
InChI	1/C27H35FN2O5/c1-32-21-12-18(13-22(15-21)33-2)9-11-29-16-20(31)17-35-30-26-24-14-19(28)7-8-23(24)25-6-4-5-10-27(25,26)34-3/h7-8,12-15,20,25,29,31H,4-6,9-11,16-17H2,1-3H3
InChI_3D	1S/C27H35FN2O5/c1-32-21-12-18(13-22(15-21)33-2)9-11-29-16-20(31)17-35-30-26-24-14-19(28)7-8-23(24)25-6-4-5-10-27(25,26)34-3/h7-8,12-15,20,25,29,31H,4-6,9-11,16-17H2,1-3H3/b30-26-/t20-,25+,27-/m0/s1
AuxInfo	1/0/N:20,21,22,14,15,16,2,1,23,17,24,4,5,3,6,25,26,9,12,27,10,11,8,7,18,13,19,35,29,28,30,31,32,33,34/E:(1,2)(12,13)(21,22)(32,33)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d7;d4s5;s4d6;d5s6;s2d3;s7;;s14;s14;s15;s8s16;s13s17s18;;;;s9;s23;;;s25s26;w13;s24s25;s27;s10s20;s11s21;s19s22;s26s28;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:1.2916,-1.175,0;.3065,-.9587,0;.6786,.7423,0;4.1891,9.1244,0;5.061,7.6242,0;5.9242,9.1292,0;1.6566,.5296,0;1.9631,-.4291,0;4.189,8.1244,0;5.0523,9.6294,0;5.933,8.1241,0;;2.4666,1.122,0;4.6229,-.9863,0;4.9434,-.0258,0;3.631,-1.1862,0;4.2719,.7349,0;2.9631,-.4326,0;3.2835,.528,0;5.9118,11.1331,0;6.8032,6.6266,0;3.8599,3.2169,0;3.3237,7.6232,0;2.4583,7.122,0;1.5944,5.6208,0;1.5971,3.6208,0;1.5958,4.6208,0;2.4652,2.122,0;1.593,6.6208,0;2.5958,4.6222,0;5.048,10.6294,0;6.8004,7.6266,0;3.6503,2.2391,0;1.5985,2.6208,0;-.9769,.2139,0;1.4445,-1.651,0;-.0302,-1.3284,0;.527,1.2188,0;3.7554,9.3732,0;5.0609,7.1242,0;6.3558,9.3817,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;3.453,-.3325,0;6.1637,10.7011,0;5.66,11.565,0;6.3438,11.3849,0;6.3032,6.6252,0;7.3032,6.628,0;6.8047,6.1266,0;3.371,3.3217,0;4.3488,3.1121,0;3.9647,3.7058,0;3.5743,7.1905,0;3.0731,8.0559,0;2.7089,6.6893,0;2.2077,7.5547,0;1.0944,5.6201,0;2.0944,5.6215,0;2.0971,3.6215,0;1.0971,3.6201,0;1.0958,4.6201,0;1.1596,6.8702,0;2.8452,5.0555,0;
Duplicates	CHEMBL109292_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p0.sdf