CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111778 (12866)

Formula C₃₄H₂₆N₂O₄

MW 526.59

InChIKey LTRHXQYRVVBCAQ-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 7.1575

PSA 81.54

MR 155.034

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.22134

PM7_Total_Energy_ev -6078.54725

PM7_Electronic_Energy_ev -52997.34355

PM7_Dipole_Debye 3.82397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 551.42

PM7_COSMO_Volue_cubic_ang 620.29

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 3.294672636467744

OPENEYE_Name 2,2-bis[4-(2-quinolylmethoxy)phenyl]acetic acid

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)C(=O)O

Canonical_SMILES OC(=O)C(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2

InChI 1/C34H26N2O4/c37-34(38)33(25-11-17-29(18-12-25)39-21-27-15-9-23-5-1-3-7-31(23)35-27)26-13-19-30(20-14-26)40-22-28-16-10-24-6-2-4-8-32(24)36-28/h1-20,33H,21-22H2,(H,37,38)/f/h37H

InChI_3D 1S/C34H26N2O4/c37-34(38)33(25-11-17-29(18-12-25)39-21-27-15-9-23-5-1-3-7-31(23)35-27)26-13-19-30(20-14-26)40-22-28-16-10-24-6-2-4-8-32(24)36-28/h1-20,33H,21-22H2,(H,37,38)

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,32,33,21,22,23,24,29,30,27,28,25,26,34,31,35,36,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,36)(37,38)(39,40)/F:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,32,33,21,22,23,24,29,30,27,28,25,26,34,31,35,36,38,37,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,36)(39,40)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;s29;s30;s23s24s31;s25d29;s26d30;d31;s31;s27s32;s28s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s32;s32;s33;s33;s34;s38;/rC:;18.6641,-.82,0;0,1.0089,0;18.6641,-1.8289,0;.8707,-.4993,0;17.7934,-.3207,0;2.6039,-.5053,0;16.0602,-.3147,0;6.9539,-.0248,0;7.8294,1.4731,0;11.7102,-.7952,0;10.8347,-2.2931,0;.8707,1.5185,0;17.7934,-2.3385,0;6.0861,.4824,0;6.9616,1.9803,0;12.578,-1.3024,0;11.7025,-2.8003,0;3.4805,-.0073,0;15.1836,-.8127,0;1.7371,0,0;16.927,-.82,0;7.8212,.4731,0;10.8429,-1.2931,0;1.7414,1.0089,0;16.9227,-1.8289,0;6.0855,1.4875,0;12.5786,-2.3075,0;3.4848,1.0014,0;15.1793,-1.8214,0;9.8366,.4533,0;4.3535,1.4968,0;14.3106,-2.3168,0;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;10.8366,.448,0;9.3413,1.322,0;5.2222,1.9921,0;13.4419,-2.8122,0;-.4326,-.2506,0;19.0967,-.5694,0;-.4338,1.2576,0;19.0978,-2.0776,0;.8712,-.9993,0;17.7928,.1793,0;2.6011,-1.0053,0;16.063,.1853,0;6.952,-.5248,0;8.2641,1.7201,0;11.7121,-.2952,0;10.4,-2.5401,0;.8707,2.0185,0;17.7934,-2.8385,0;5.6525,.2334,0;6.9657,2.4803,0;13.0116,-1.0534,0;11.6983,-3.3003,0;3.9121,-.2597,0;14.752,-.5603,0;4.1058,1.9311,0;4.6012,1.0624,0;14.5583,-2.7511,0;14.0629,-1.8824,0;9.0797,-.8417,0;9.5936,1.7537,0;

Duplicates CHEMBL111778

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111778.sdf

Formula	C₃₄H₂₆N₂O₄
MW	526.59
InChIKey	LTRHXQYRVVBCAQ-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	7.1575
PSA	81.54
MR	155.034
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.22134
PM7_Total_Energy_ev	-6078.54725
PM7_Electronic_Energy_ev	-52997.34355
PM7_Dipole_Debye	3.82397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	551.42
PM7_COSMO_Volue_cubic_ang	620.29
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	3.294672636467744
OPENEYE_Name	2,2-bis[4-(2-quinolylmethoxy)phenyl]acetic acid
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)C(=O)O
Canonical_SMILES	OC(=O)C(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2
InChI	1/C34H26N2O4/c37-34(38)33(25-11-17-29(18-12-25)39-21-27-15-9-23-5-1-3-7-31(23)35-27)26-13-19-30(20-14-26)40-22-28-16-10-24-6-2-4-8-32(24)36-28/h1-20,33H,21-22H2,(H,37,38)/f/h37H
InChI_3D	1S/C34H26N2O4/c37-34(38)33(25-11-17-29(18-12-25)39-21-27-15-9-23-5-1-3-7-31(23)35-27)26-13-19-30(20-14-26)40-22-28-16-10-24-6-2-4-8-32(24)36-28/h1-20,33H,21-22H2,(H,37,38)
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,32,33,21,22,23,24,29,30,27,28,25,26,34,31,35,36,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,36)(37,38)(39,40)/F:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,32,33,21,22,23,24,29,30,27,28,25,26,34,31,35,36,38,37,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,36)(39,40)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;s29;s30;s23s24s31;s25d29;s26d30;d31;s31;s27s32;s28s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s32;s32;s33;s33;s34;s38;/rC:;18.6641,-.82,0;0,1.0089,0;18.6641,-1.8289,0;.8707,-.4993,0;17.7934,-.3207,0;2.6039,-.5053,0;16.0602,-.3147,0;6.9539,-.0248,0;7.8294,1.4731,0;11.7102,-.7952,0;10.8347,-2.2931,0;.8707,1.5185,0;17.7934,-2.3385,0;6.0861,.4824,0;6.9616,1.9803,0;12.578,-1.3024,0;11.7025,-2.8003,0;3.4805,-.0073,0;15.1836,-.8127,0;1.7371,0,0;16.927,-.82,0;7.8212,.4731,0;10.8429,-1.2931,0;1.7414,1.0089,0;16.9227,-1.8289,0;6.0855,1.4875,0;12.5786,-2.3075,0;3.4848,1.0014,0;15.1793,-1.8214,0;9.8366,.4533,0;4.3535,1.4968,0;14.3106,-2.3168,0;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;10.8366,.448,0;9.3413,1.322,0;5.2222,1.9921,0;13.4419,-2.8122,0;-.4326,-.2506,0;19.0967,-.5694,0;-.4338,1.2576,0;19.0978,-2.0776,0;.8712,-.9993,0;17.7928,.1793,0;2.6011,-1.0053,0;16.063,.1853,0;6.952,-.5248,0;8.2641,1.7201,0;11.7121,-.2952,0;10.4,-2.5401,0;.8707,2.0185,0;17.7934,-2.8385,0;5.6525,.2334,0;6.9657,2.4803,0;13.0116,-1.0534,0;11.6983,-3.3003,0;3.9121,-.2597,0;14.752,-.5603,0;4.1058,1.9311,0;4.6012,1.0624,0;14.5583,-2.7511,0;14.0629,-1.8824,0;9.0797,-.8417,0;9.5936,1.7537,0;
Duplicates	CHEMBL111778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111778.sdf