CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112281 (13449)

Formula C₃₈H₃₃N₃O₅

MW 611.7

InChIKey JMLXKHQSAPQFBC-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

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 7.35

logP 8.2877

PSA 103.13

MR 179.032

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.7198

PM7_Total_Energy_ev -7144.8047

PM7_Electronic_Energy_ev -67091.68486

PM7_Dipole_Debye 2.63928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 647.99

PM7_COSMO_Volue_cubic_ang 735.66

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 3.2385858208955223

OPENEYE_Name (4~{E})-4-[bis[4-(2-quinolylmethoxy)phenyl]methoxyimino]pentanoic acid

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

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

InChI 1/C38H33N3O5/c1-26(10-23-37(42)43)41-46-38(29-13-19-33(20-14-29)44-24-31-17-11-27-6-2-4-8-35(27)39-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-3-5-9-36(28)40-32/h2-9,11-22,38H,10,23-25H2,1H3,(H,42,43)/f/h42H

InChI_3D 1S/C38H33N3O5/c1-26(10-23-37(42)43)41-46-38(29-13-19-33(20-14-29)44-24-31-17-11-27-6-2-4-8-35(27)39-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-3-5-9-36(28)40-32/h2-9,11-22,38H,10,23-25H2,1H3,(H,42,43)/b41-26+

AuxInfo 1/1/N:33,1,2,3,4,5,6,13,14,36,7,8,9,10,11,12,19,20,15,16,17,18,37,34,35,31,21,22,23,24,29,30,27,28,25,26,32,38,39,40,41,42,43,44,45,46/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(39,40)(42,43)(44,45)/F:33,1,2,3,4,5,6,13,14,36,7,8,9,10,11,12,19,20,15,16,17,18,37,34,35,31,21,22,23,24,29,30,27,28,25,26,32,38,39,40,41,43,42,44,45,46/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(39,40)(44,45)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;;s31;s29;s30;s31;s32s36;s23s24;s25d29;s26d30;w31;d32;s32;s27s34;s28s35;s38s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s43;/rC:;18.0166,-.4416,0;0,1.0089,0;18.0166,-1.4505,0;.8707,-.4993,0;17.1459,.0577,0;2.6039,-.5053,0;15.4127,.0637,0;6.9539,-.0248,0;7.8294,1.4731,0;11.0626,-.4167,0;10.1871,-1.9146,0;.8707,1.5185,0;17.1459,-1.9601,0;6.0861,.4824,0;6.9616,1.9803,0;11.9305,-.9239,0;11.055,-2.4219,0;3.4805,-.0073,0;14.5361,-.4343,0;1.7371,0,0;16.2795,-.4416,0;7.8212,.4731,0;10.1954,-.9146,0;1.7414,1.0089,0;16.2752,-1.4505,0;6.0855,1.4875,0;11.9311,-1.9291,0;3.4848,1.0014,0;14.5318,-1.443,0;9.8459,2.1854,0;8.3598,4.7914,0;10.8459,2.18,0;4.3535,1.4968,0;13.6631,-1.9383,0;9.3505,3.054,0;8.8551,3.9227,0;9.332,-.41,0;2.6125,1.5125,0;15.4041,-1.9541,0;9.3413,1.322,0;7.3598,4.7967,0;8.8644,5.6548,0;5.2222,1.9921,0;12.7944,-2.4337,0;9.8366,.4533,0;-.4326,-.2506,0;18.4492,-.1909,0;-.4338,1.2576,0;18.4503,-1.6992,0;.8712,-.9993,0;17.1453,.5577,0;2.6011,-1.0053,0;15.4154,.5637,0;6.952,-.5248,0;8.2641,1.7201,0;11.0646,.0833,0;9.7524,-2.1617,0;.8707,2.0185,0;17.1459,-2.4601,0;5.6525,.2334,0;6.9657,2.4803,0;12.3641,-.675,0;11.0508,-2.9218,0;3.9121,-.2597,0;14.1045,-.1818,0;10.8432,1.68,0;10.8485,2.68,0;11.3459,2.1774,0;4.1058,1.9311,0;4.6012,1.0624,0;13.9108,-2.3727,0;13.4154,-1.504,0;9.7848,3.3017,0;8.9162,2.8064,0;8.4208,3.675,0;9.2895,4.1704,0;9.0797,-.8417,0;8.6167,6.0891,0;

Duplicates CHEMBL112281

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112281.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112281.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112281.sdf

Formula	C₃₈H₃₃N₃O₅
MW	611.7
InChIKey	JMLXKHQSAPQFBC-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
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	7.35
logP	8.2877
PSA	103.13
MR	179.032
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.7198
PM7_Total_Energy_ev	-7144.8047
PM7_Electronic_Energy_ev	-67091.68486
PM7_Dipole_Debye	2.63928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	647.99
PM7_COSMO_Volue_cubic_ang	735.66
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	3.2385858208955223
OPENEYE_Name	(4~{E})-4-[bis[4-(2-quinolylmethoxy)phenyl]methoxyimino]pentanoic acid
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)ON=C(C)CCC(=O)O
Canonical_SMILES	OC(=O)CC/C(=N/OC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2)/C
InChI	1/C38H33N3O5/c1-26(10-23-37(42)43)41-46-38(29-13-19-33(20-14-29)44-24-31-17-11-27-6-2-4-8-35(27)39-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-3-5-9-36(28)40-32/h2-9,11-22,38H,10,23-25H2,1H3,(H,42,43)/f/h42H
InChI_3D	1S/C38H33N3O5/c1-26(10-23-37(42)43)41-46-38(29-13-19-33(20-14-29)44-24-31-17-11-27-6-2-4-8-35(27)39-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-3-5-9-36(28)40-32/h2-9,11-22,38H,10,23-25H2,1H3,(H,42,43)/b41-26+
AuxInfo	1/1/N:33,1,2,3,4,5,6,13,14,36,7,8,9,10,11,12,19,20,15,16,17,18,37,34,35,31,21,22,23,24,29,30,27,28,25,26,32,38,39,40,41,42,43,44,45,46/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(39,40)(42,43)(44,45)/F:33,1,2,3,4,5,6,13,14,36,7,8,9,10,11,12,19,20,15,16,17,18,37,34,35,31,21,22,23,24,29,30,27,28,25,26,32,38,39,40,41,43,42,44,45,46/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(39,40)(44,45)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;;s31;s29;s30;s31;s32s36;s23s24;s25d29;s26d30;w31;d32;s32;s27s34;s28s35;s38s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s43;/rC:;18.0166,-.4416,0;0,1.0089,0;18.0166,-1.4505,0;.8707,-.4993,0;17.1459,.0577,0;2.6039,-.5053,0;15.4127,.0637,0;6.9539,-.0248,0;7.8294,1.4731,0;11.0626,-.4167,0;10.1871,-1.9146,0;.8707,1.5185,0;17.1459,-1.9601,0;6.0861,.4824,0;6.9616,1.9803,0;11.9305,-.9239,0;11.055,-2.4219,0;3.4805,-.0073,0;14.5361,-.4343,0;1.7371,0,0;16.2795,-.4416,0;7.8212,.4731,0;10.1954,-.9146,0;1.7414,1.0089,0;16.2752,-1.4505,0;6.0855,1.4875,0;11.9311,-1.9291,0;3.4848,1.0014,0;14.5318,-1.443,0;9.8459,2.1854,0;8.3598,4.7914,0;10.8459,2.18,0;4.3535,1.4968,0;13.6631,-1.9383,0;9.3505,3.054,0;8.8551,3.9227,0;9.332,-.41,0;2.6125,1.5125,0;15.4041,-1.9541,0;9.3413,1.322,0;7.3598,4.7967,0;8.8644,5.6548,0;5.2222,1.9921,0;12.7944,-2.4337,0;9.8366,.4533,0;-.4326,-.2506,0;18.4492,-.1909,0;-.4338,1.2576,0;18.4503,-1.6992,0;.8712,-.9993,0;17.1453,.5577,0;2.6011,-1.0053,0;15.4154,.5637,0;6.952,-.5248,0;8.2641,1.7201,0;11.0646,.0833,0;9.7524,-2.1617,0;.8707,2.0185,0;17.1459,-2.4601,0;5.6525,.2334,0;6.9657,2.4803,0;12.3641,-.675,0;11.0508,-2.9218,0;3.9121,-.2597,0;14.1045,-.1818,0;10.8432,1.68,0;10.8485,2.68,0;11.3459,2.1774,0;4.1058,1.9311,0;4.6012,1.0624,0;13.9108,-2.3727,0;13.4154,-1.504,0;9.7848,3.3017,0;8.9162,2.8064,0;8.4208,3.675,0;9.2895,4.1704,0;9.0797,-.8417,0;8.6167,6.0891,0;
Duplicates	CHEMBL112281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112281.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112281.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112281.sdf