CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112411_m2 (13607)

Formula C₃₅H₂₉N₄O₄

MW 569.64

InChIKey KUBOYQVUNIFMHD-OKVMHAFXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.6

logP 6.9018

PSA 107.32

MR 164.928

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.10813

PM7_Total_Energy_ev -6615.32933

PM7_Electronic_Energy_ev -60807.88657

PM7_Dipole_Debye 29.98539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.619

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 583.46

PM7_COSMO_Volue_cubic_ang 671.91

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 4.619

PM7_Energy_Gap_ev 4.319

PM7_Global_Hardness_ev 2.1595

PM7_Global_Softness_ev 0.46307015512850197

PM7_Chemical_Potential_ev -2.4595

PM7_Electronigativity_ev 2.4595

PM7_Back_Donation_Energy_ev -0.539875

PM7_Electrophilicity_ev 1.4005881569807825

OPENEYE_Name 4,4-bis[4-(quinoxalin-2-ylmethoxy)phenyl]pentanoate

SMILES c1ccc2c(c1)ncc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5cnc6ccccc6n5)(C)CCC(=O)[O-]

Canonical_SMILES OC(=O)CCC(c1ccc(cc1)OCc1cnc2c(n1)cccc2)(c1ccc(cc1)OCc1cnc2c(n1)cccc2)C

InChI 1/C35H30N4O4/c1-35(19-18-34(40)41,24-10-14-28(15-11-24)42-22-26-20-36-30-6-2-4-8-32(30)38-26)25-12-16-29(17-13-25)43-23-27-21-37-31-7-3-5-9-33(31)39-27/h2-17,20-21H,18-19,22-23H2,1H3,(H,40,41)/p-1/fC35H29N4O4/q-1

InChI_3D 1S/C35H30N4O4/c1-35(19-18-34(40)41,24-10-14-28(15-11-24)42-22-26-20-36-30-6-2-4-8-32(30)38-26)25-12-16-29(17-13-25)43-23-27-21-37-31-7-3-5-9-33(31)39-27/h2-17,20-21H,18-19,22-23H2,1H3,(H,40,41)

AuxInfo 1/1/N:30,1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,33,34,17,18,31,32,19,20,27,28,25,26,21,22,23,24,29,35,36,37,38,39,40,41,42,43/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(36,37)(38,39)(40,41)(42,43)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;s3;s4;d5;s6;d7;s8;;;s5d6;s7d8;d9;d10;d11s21;d12s22;s13d14;s15d16;s17;s18;;;s27;s28;s29;s33;s19s20s30s34;d17s21;d18s22;s23d27;s24d28;s29;d29;s25s31;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:;10.4124,-13.5282,0;0,-1.0057,0;10.4124,-12.5225,0;4.3389,-4.5165,0;6.0739,-4.5167,0;6.0734,-9.0117,0;4.3384,-9.0115,0;.8679,.5078,0;9.5445,-14.036,0;.8679,-1.5035,0;9.5445,-12.0247,0;4.3391,-3.5113,0;6.0741,-3.5115,0;6.0733,-10.0169,0;4.3383,-10.0167,0;3.4735,.0022,0;6.9389,-13.5304,0;5.2064,-5.0141,0;5.206,-8.5141,0;1.7358,0,0;8.6766,-13.5282,0;1.7371,-1.0057,0;8.6753,-12.5225,0;5.2066,-3.0037,0;5.2057,-10.5245,0;3.4748,-1.0035,0;6.9376,-12.5247,0;2.2062,-6.7638,0;6.2062,-6.7642,0;4.3408,-1.5036,0;6.0716,-12.0246,0;3.2062,-6.7639,0;4.2062,-6.764,0;5.2062,-6.7641,0;2.6012,.5067,0;7.8112,-14.0349,0;2.6038,-1.5046,0;7.8086,-12.0236,0;1.7061,-7.6297,0;1.7063,-5.8977,0;5.2067,-2.0037,0;5.2056,-11.5245,0;-.4337,.2487,0;10.8461,-13.777,0;-.4327,-1.2563,0;10.845,-12.2719,0;3.9063,-4.7671,0;6.5066,-4.7674,0;6.5061,-8.7611,0;3.9058,-8.7608,0;.8679,1.0078,0;9.5445,-14.536,0;.8677,-2.0035,0;9.5446,-11.5247,0;3.9053,-3.2625,0;6.5078,-3.2628,0;6.507,-10.2657,0;3.9045,-10.2654,0;3.9064,.2523,0;6.5059,-13.7805,0;6.2062,-6.2642,0;6.2061,-7.2642,0;6.7062,-6.7643,0;4.5908,-1.0706,0;4.0907,-1.9366,0;5.8215,-12.4576,0;6.3216,-11.5916,0;3.2062,-6.2639,0;3.2061,-7.2639,0;4.2062,-6.264,0;4.2061,-7.264,0;

Duplicates CHEMBL112411_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112411_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112411_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112411_m2.sdf

Formula	C₃₅H₂₉N₄O₄
MW	569.64
InChIKey	KUBOYQVUNIFMHD-OKVMHAFXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.6
logP	6.9018
PSA	107.32
MR	164.928
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.10813
PM7_Total_Energy_ev	-6615.32933
PM7_Electronic_Energy_ev	-60807.88657
PM7_Dipole_Debye	29.98539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.619
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	583.46
PM7_COSMO_Volue_cubic_ang	671.91
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	4.619
PM7_Energy_Gap_ev	4.319
PM7_Global_Hardness_ev	2.1595
PM7_Global_Softness_ev	0.46307015512850197
PM7_Chemical_Potential_ev	-2.4595
PM7_Electronigativity_ev	2.4595
PM7_Back_Donation_Energy_ev	-0.539875
PM7_Electrophilicity_ev	1.4005881569807825
OPENEYE_Name	4,4-bis[4-(quinoxalin-2-ylmethoxy)phenyl]pentanoate
SMILES	c1ccc2c(c1)ncc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5cnc6ccccc6n5)(C)CCC(=O)[O-]
Canonical_SMILES	OC(=O)CCC(c1ccc(cc1)OCc1cnc2c(n1)cccc2)(c1ccc(cc1)OCc1cnc2c(n1)cccc2)C
InChI	1/C35H30N4O4/c1-35(19-18-34(40)41,24-10-14-28(15-11-24)42-22-26-20-36-30-6-2-4-8-32(30)38-26)25-12-16-29(17-13-25)43-23-27-21-37-31-7-3-5-9-33(31)39-27/h2-17,20-21H,18-19,22-23H2,1H3,(H,40,41)/p-1/fC35H29N4O4/q-1
InChI_3D	1S/C35H30N4O4/c1-35(19-18-34(40)41,24-10-14-28(15-11-24)42-22-26-20-36-30-6-2-4-8-32(30)38-26)25-12-16-29(17-13-25)43-23-27-21-37-31-7-3-5-9-33(31)39-27/h2-17,20-21H,18-19,22-23H2,1H3,(H,40,41)
AuxInfo	1/1/N:30,1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,33,34,17,18,31,32,19,20,27,28,25,26,21,22,23,24,29,35,36,37,38,39,40,41,42,43/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(36,37)(38,39)(40,41)(42,43)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;s3;s4;d5;s6;d7;s8;;;s5d6;s7d8;d9;d10;d11s21;d12s22;s13d14;s15d16;s17;s18;;;s27;s28;s29;s33;s19s20s30s34;d17s21;d18s22;s23d27;s24d28;s29;d29;s25s31;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:;10.4124,-13.5282,0;0,-1.0057,0;10.4124,-12.5225,0;4.3389,-4.5165,0;6.0739,-4.5167,0;6.0734,-9.0117,0;4.3384,-9.0115,0;.8679,.5078,0;9.5445,-14.036,0;.8679,-1.5035,0;9.5445,-12.0247,0;4.3391,-3.5113,0;6.0741,-3.5115,0;6.0733,-10.0169,0;4.3383,-10.0167,0;3.4735,.0022,0;6.9389,-13.5304,0;5.2064,-5.0141,0;5.206,-8.5141,0;1.7358,0,0;8.6766,-13.5282,0;1.7371,-1.0057,0;8.6753,-12.5225,0;5.2066,-3.0037,0;5.2057,-10.5245,0;3.4748,-1.0035,0;6.9376,-12.5247,0;2.2062,-6.7638,0;6.2062,-6.7642,0;4.3408,-1.5036,0;6.0716,-12.0246,0;3.2062,-6.7639,0;4.2062,-6.764,0;5.2062,-6.7641,0;2.6012,.5067,0;7.8112,-14.0349,0;2.6038,-1.5046,0;7.8086,-12.0236,0;1.7061,-7.6297,0;1.7063,-5.8977,0;5.2067,-2.0037,0;5.2056,-11.5245,0;-.4337,.2487,0;10.8461,-13.777,0;-.4327,-1.2563,0;10.845,-12.2719,0;3.9063,-4.7671,0;6.5066,-4.7674,0;6.5061,-8.7611,0;3.9058,-8.7608,0;.8679,1.0078,0;9.5445,-14.536,0;.8677,-2.0035,0;9.5446,-11.5247,0;3.9053,-3.2625,0;6.5078,-3.2628,0;6.507,-10.2657,0;3.9045,-10.2654,0;3.9064,.2523,0;6.5059,-13.7805,0;6.2062,-6.2642,0;6.2061,-7.2642,0;6.7062,-6.7643,0;4.5908,-1.0706,0;4.0907,-1.9366,0;5.8215,-12.4576,0;6.3216,-11.5916,0;3.2062,-6.2639,0;3.2061,-7.2639,0;4.2062,-6.264,0;4.2061,-7.264,0;
Duplicates	CHEMBL112411_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112411_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112411_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112411_m2.sdf