CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197840 (2540739)

Formula C₃₄H₄₁FN₄O₄

MW 588.72

InChIKey KQMXDLLMGNMVSV-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.76

logP 7.0975

PSA 89.19

MR 169.832

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.62981

PM7_Total_Energy_ev -7119.97923

PM7_Electronic_Energy_ev -79452.5568

PM7_Dipole_Debye 5.82897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 524.24

PM7_COSMO_Volue_cubic_ang 744.59

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 2.48491477995421

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

SMILES c1cc(ccc1c2c3ncnn3c(c(c2N4CCC(CC4)(C)C)C(C(=O)O)OC(C)(C)C)C)OCCc5ccc(cc5)F

Canonical_SMILES OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)ncn2)OC(C)(C)C

InChI 1/C34H41FN4O4/c1-22-27(30(32(40)41)43-33(2,3)4)29(38-18-16-34(5,6)17-19-38)28(31-36-21-37-39(22)31)24-9-13-26(14-10-24)42-20-15-23-7-11-25(35)12-8-23/h7-14,21,30H,15-20H2,1-6H3,(H,40,41)/f/h40H

InChI_3D 1S/C34H41FN4O4/c1-22-27(30(32(40)41)43-33(2,3)4)29(38-18-16-34(5,6)17-19-38)28(31-36-21-37-39(22)31)24-9-13-26(14-10-24)42-20-15-23-7-11-25(35)12-8-23/h7-14,21,30H,15-20H2,1-6H3,(H,40,41)/t30-/m0/s1

AuxInfo 1/1/N:25,28,29,30,26,27,3,4,1,2,7,8,5,6,31,20,21,22,23,32,9,18,11,10,13,12,16,15,17,33,14,19,34,24,43,35,36,38,37,39,40,41,42/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(40,41)/F:25,28,29,30,26,27,3,4,1,2,7,8,5,6,31,20,21,22,23,32,9,18,11,10,13,12,16,15,17,33,14,19,34,24,43,35,36,38,37,40,39,41,42/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;;s10s14;;d15s16;d16;;;;s20;s21;s20s21;s18;s24;s24;;;;s11;s31;s16s19;s28s29s30;s9d14;d9;s14s18s36;s17s22s23;d19;s19;s12s32;s33s34;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s40;/rC: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;3.2858,-.5036,0;.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;2.6938,-1.3184,0;2.6938,.311,0;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;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;3.7858,-.5036,0;-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;.368,2.2579,0;1.368,2.2579,0;.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 CHEMBL5197840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197840.sdf

Formula	C₃₄H₄₁FN₄O₄
MW	588.72
InChIKey	KQMXDLLMGNMVSV-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.76
logP	7.0975
PSA	89.19
MR	169.832
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.62981
PM7_Total_Energy_ev	-7119.97923
PM7_Electronic_Energy_ev	-79452.5568
PM7_Dipole_Debye	5.82897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	524.24
PM7_COSMO_Volue_cubic_ang	744.59
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	2.48491477995421
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]acetic acid
SMILES	c1cc(ccc1c2c3ncnn3c(c(c2N4CCC(CC4)(C)C)C(C(=O)O)OC(C)(C)C)C)OCCc5ccc(cc5)F
Canonical_SMILES	OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)ncn2)OC(C)(C)C
InChI	1/C34H41FN4O4/c1-22-27(30(32(40)41)43-33(2,3)4)29(38-18-16-34(5,6)17-19-38)28(31-36-21-37-39(22)31)24-9-13-26(14-10-24)42-20-15-23-7-11-25(35)12-8-23/h7-14,21,30H,15-20H2,1-6H3,(H,40,41)/f/h40H
InChI_3D	1S/C34H41FN4O4/c1-22-27(30(32(40)41)43-33(2,3)4)29(38-18-16-34(5,6)17-19-38)28(31-36-21-37-39(22)31)24-9-13-26(14-10-24)42-20-15-23-7-11-25(35)12-8-23/h7-14,21,30H,15-20H2,1-6H3,(H,40,41)/t30-/m0/s1
AuxInfo	1/1/N:25,28,29,30,26,27,3,4,1,2,7,8,5,6,31,20,21,22,23,32,9,18,11,10,13,12,16,15,17,33,14,19,34,24,43,35,36,38,37,39,40,41,42/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(40,41)/F:25,28,29,30,26,27,3,4,1,2,7,8,5,6,31,20,21,22,23,32,9,18,11,10,13,12,16,15,17,33,14,19,34,24,43,35,36,38,37,40,39,41,42/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;;s10s14;;d15s16;d16;;;;s20;s21;s20s21;s18;s24;s24;;;;s11;s31;s16s19;s28s29s30;s9d14;d9;s14s18s36;s17s22s23;d19;s19;s12s32;s33s34;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s40;/rC: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;3.2858,-.5036,0;.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;2.6938,-1.3184,0;2.6938,.311,0;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;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;3.7858,-.5036,0;-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;.368,2.2579,0;1.368,2.2579,0;.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	CHEMBL5197840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197840.sdf