CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187586 (2529506)

Formula C₃₆H₄₃FN₂O₄

MW 586.75

InChIKey PEYSINHJIFKJPS-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.03

logP 8.3075

PSA 63.41

MR 174.242

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.2057

PM7_Total_Energy_ev -7021.01824

PM7_Electronic_Energy_ev -79297.13345

PM7_Dipole_Debye 4.66771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.887

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 528.8

PM7_COSMO_Volue_cubic_ang 755.17

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 7.887

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -4.0135

PM7_Electronigativity_ev 4.0135

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 2.0792800116174

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-indolizin-6-yl]acetic acid

SMILES c1cc2c(c(c(c(n2c1)C)C(C(=O)O)OC(C)(C)C)N3CCC(CC3)(C)C)c4ccc(cc4)OCCc5ccc(cc5)F

Canonical_SMILES OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)ccc2)OC(C)(C)C

InChI 1/C36H43FN2O4/c1-24-30(33(34(40)41)43-35(2,3)4)32(38-21-18-36(5,6)19-22-38)31(29-8-7-20-39(24)29)26-11-15-28(16-12-26)42-23-17-25-9-13-27(37)14-10-25/h7-16,20,33H,17-19,21-23H2,1-6H3,(H,40,41)/f/h40H

InChI_3D 1S/C36H43FN2O4/c1-24-30(33(34(40)41)43-35(2,3)4)32(38-21-18-36(5,6)19-22-38)31(29-8-7-20-39(24)29)26-11-15-28(16-12-26)42-23-17-25-9-13-27(37)14-10-25/h7-16,20,33H,17-19,21-23H2,1-6H3,(H,40,41)/t33-/m0/s1

AuxInfo 1/1/N:27,30,31,32,28,29,1,10,4,5,2,3,8,9,6,7,33,22,23,11,24,25,34,20,13,12,15,14,16,18,17,19,35,21,36,26,43,38,37,39,40,41,42/E:(2,3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(40,41)/F:27,30,31,32,28,29,1,10,4,5,2,3,8,9,6,7,33,22,23,11,24,25,34,20,13,12,15,14,16,18,17,19,35,21,36,26,43,38,37,40,39,41,42/E:(2,3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1;d1;s2d3;s4d5;s6d7;s8d9;d10;s12s16;;d17s18;d18;;;;s22;s23;s22s23;s20;s26;s26;;;;s13;s33;s18s21;s30s31s32;s11s16s20;s19s24s25;d21;s21;s14s34;s35s36;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s40;/rC:3.2858,-.5036,0;1.7342,-3.7517,0;-.0008,-3.7507,0;4.3274,-7.2635,0;3.4591,-8.7656,0;1.7337,-4.7569,0;-.0013,-4.7559,0;5.1977,-7.7666,0;4.3293,-9.2687,0;2.6938,-1.3184,0;2.6938,.311,0;.867,-3.2537,0;3.4625,-7.7656,0;.8659,-5.2641,0;5.203,-8.7717,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-.37,1.365,0;-1.7397,-3.016,0;-2.6093,-1.5146,0;-.8698,-2.5121,0;-1.7395,-1.0108,0;-2.605,-2.5147,0;.868,2.2579,0;-3.5902,-2.3433,0;-3.2028,-4.1594,0;-3.4699,1.9899,0;-3.0999,.625,0;-2.105,2.3599,0;2.5968,-7.2651,0;1.7311,-6.7646,0;-.8675,.4975,0;-2.6024,1.4924,0;1.736,0,0;-.8653,-1.507,0;.63,1.3679,0;-.8725,2.2295,0;.8653,-6.2641,0;-1.735,.995,0;6.0688,-9.2722,0;3.7858,-.5036,0;2.167,-3.5013,0;-.4333,-3.4998,0;4.327,-6.7635,0;3.0256,-9.0147,0;2.1673,-5.0059,0;-.4352,-5.0044,0;5.6301,-7.5156,0;4.3276,-9.7687,0;2.8483,-1.7939,0;2.8483,.7865,0;-2.0613,-3.3988,0;-1.4181,-3.3989,0;-2.7814,-1.0452,0;-3.1014,-1.6031,0;-.6991,-2.9821,0;-.3772,-2.4266,0;-1.4201,-.6261,0;-2.0621,-.6289,0;1.368,2.2579,0;.368,2.2579,0;.868,2.7579,0;-3.5045,-1.8507,0;-3.6758,-2.8359,0;-4.0828,-2.2577,0;-2.7329,-4.3302,0;-3.6727,-3.9886,0;-3.3736,-4.6293,0;-3.7186,1.5562,0;-3.2212,2.4236,0;-3.9036,2.2386,0;-3.5336,.8737,0;-2.6662,.3762,0;-3.3486,.1912,0;-2.5387,2.6086,0;-1.6712,2.1112,0;-1.8562,2.7936,0;2.3466,-7.6979,0;2.847,-6.8322,0;1.4808,-7.1975,0;1.9813,-6.3317,0;-1.1162,.0637,0;-.6238,2.6633,0;

Duplicates CHEMBL5187586

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187586.sdf

Formula	C₃₆H₄₃FN₂O₄
MW	586.75
InChIKey	PEYSINHJIFKJPS-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.03
logP	8.3075
PSA	63.41
MR	174.242
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.2057
PM7_Total_Energy_ev	-7021.01824
PM7_Electronic_Energy_ev	-79297.13345
PM7_Dipole_Debye	4.66771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.887
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	528.8
PM7_COSMO_Volue_cubic_ang	755.17
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	7.887
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-4.0135
PM7_Electronigativity_ev	4.0135
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	2.0792800116174
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-indolizin-6-yl]acetic acid
SMILES	c1cc2c(c(c(c(n2c1)C)C(C(=O)O)OC(C)(C)C)N3CCC(CC3)(C)C)c4ccc(cc4)OCCc5ccc(cc5)F
Canonical_SMILES	OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)ccc2)OC(C)(C)C
InChI	1/C36H43FN2O4/c1-24-30(33(34(40)41)43-35(2,3)4)32(38-21-18-36(5,6)19-22-38)31(29-8-7-20-39(24)29)26-11-15-28(16-12-26)42-23-17-25-9-13-27(37)14-10-25/h7-16,20,33H,17-19,21-23H2,1-6H3,(H,40,41)/f/h40H
InChI_3D	1S/C36H43FN2O4/c1-24-30(33(34(40)41)43-35(2,3)4)32(38-21-18-36(5,6)19-22-38)31(29-8-7-20-39(24)29)26-11-15-28(16-12-26)42-23-17-25-9-13-27(37)14-10-25/h7-16,20,33H,17-19,21-23H2,1-6H3,(H,40,41)/t33-/m0/s1
AuxInfo	1/1/N:27,30,31,32,28,29,1,10,4,5,2,3,8,9,6,7,33,22,23,11,24,25,34,20,13,12,15,14,16,18,17,19,35,21,36,26,43,38,37,39,40,41,42/E:(2,3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(40,41)/F:27,30,31,32,28,29,1,10,4,5,2,3,8,9,6,7,33,22,23,11,24,25,34,20,13,12,15,14,16,18,17,19,35,21,36,26,43,38,37,40,39,41,42/E:(2,3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1;d1;s2d3;s4d5;s6d7;s8d9;d10;s12s16;;d17s18;d18;;;;s22;s23;s22s23;s20;s26;s26;;;;s13;s33;s18s21;s30s31s32;s11s16s20;s19s24s25;d21;s21;s14s34;s35s36;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s40;/rC:3.2858,-.5036,0;1.7342,-3.7517,0;-.0008,-3.7507,0;4.3274,-7.2635,0;3.4591,-8.7656,0;1.7337,-4.7569,0;-.0013,-4.7559,0;5.1977,-7.7666,0;4.3293,-9.2687,0;2.6938,-1.3184,0;2.6938,.311,0;.867,-3.2537,0;3.4625,-7.7656,0;.8659,-5.2641,0;5.203,-8.7717,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-.37,1.365,0;-1.7397,-3.016,0;-2.6093,-1.5146,0;-.8698,-2.5121,0;-1.7395,-1.0108,0;-2.605,-2.5147,0;.868,2.2579,0;-3.5902,-2.3433,0;-3.2028,-4.1594,0;-3.4699,1.9899,0;-3.0999,.625,0;-2.105,2.3599,0;2.5968,-7.2651,0;1.7311,-6.7646,0;-.8675,.4975,0;-2.6024,1.4924,0;1.736,0,0;-.8653,-1.507,0;.63,1.3679,0;-.8725,2.2295,0;.8653,-6.2641,0;-1.735,.995,0;6.0688,-9.2722,0;3.7858,-.5036,0;2.167,-3.5013,0;-.4333,-3.4998,0;4.327,-6.7635,0;3.0256,-9.0147,0;2.1673,-5.0059,0;-.4352,-5.0044,0;5.6301,-7.5156,0;4.3276,-9.7687,0;2.8483,-1.7939,0;2.8483,.7865,0;-2.0613,-3.3988,0;-1.4181,-3.3989,0;-2.7814,-1.0452,0;-3.1014,-1.6031,0;-.6991,-2.9821,0;-.3772,-2.4266,0;-1.4201,-.6261,0;-2.0621,-.6289,0;1.368,2.2579,0;.368,2.2579,0;.868,2.7579,0;-3.5045,-1.8507,0;-3.6758,-2.8359,0;-4.0828,-2.2577,0;-2.7329,-4.3302,0;-3.6727,-3.9886,0;-3.3736,-4.6293,0;-3.7186,1.5562,0;-3.2212,2.4236,0;-3.9036,2.2386,0;-3.5336,.8737,0;-2.6662,.3762,0;-3.3486,.1912,0;-2.5387,2.6086,0;-1.6712,2.1112,0;-1.8562,2.7936,0;2.3466,-7.6979,0;2.847,-6.8322,0;1.4808,-7.1975,0;1.9813,-6.3317,0;-1.1162,.0637,0;-.6238,2.6633,0;
Duplicates	CHEMBL5187586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187586.sdf