CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111966 (13085)

Formula C₃₉H₃₅N₃O₅

MW 625.72

InChIKey OAVZBAJGXZBIFQ-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 4

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 8.27

logP 8.1861

PSA 103.13

MR 183.579

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.46877

PM7_Total_Energy_ev -7293.87904

PM7_Electronic_Energy_ev -71289.24263

PM7_Dipole_Debye 1.20771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 649.94

PM7_COSMO_Volue_cubic_ang 753.76

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.2102213342823864

OPENEYE_Name (2~{E})-2-[2,2-dimethyl-3,3-bis[4-(2-quinolylmethoxy)phenyl]propoxy]iminoacetic acid

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

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

InChI 1/C39H35N3O5/c1-39(2,26-47-40-23-37(43)44)38(29-13-19-33(20-14-29)45-24-31-17-11-27-7-3-5-9-35(27)41-31)30-15-21-34(22-16-30)46-25-32-18-12-28-8-4-6-10-36(28)42-32/h3-23,38H,24-26H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C39H35N3O5/c1-39(2,26-47-40-23-37(43)44)38(29-13-19-33(20-14-29)45-24-31-17-11-27-7-3-5-9-35(27)41-31)30-15-21-34(22-16-30)46-25-32-18-12-28-8-4-6-10-36(28)42-32/h3-23,38H,24-26H2,1-2H3,(H,43,44)/b40-23+

AuxInfo 1/1/N:33,34,1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,31,35,36,37,21,22,23,24,29,30,27,28,25,26,32,38,39,42,40,41,43,44,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(41,42)(43,44)(45,46)/F:33,34,1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,31,35,36,37,21,22,23,24,29,30,27,28,25,26,32,38,39,42,40,41,44,43,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(41,42)(45,46)/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s23s24;s33s34s37s38;s25d29;s26d30;w31;d32;s32;s27s35;s28s36;s37s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;/rC:;8.922,-9.742,0;0,1.0089,0;7.9131,-9.742,0;.8707,-.4993,0;9.4213,-8.8713,0;2.6039,-.5053,0;9.4273,-7.1381,0;6.9539,-.0248,0;7.8294,1.4731,0;8.9469,-2.7881,0;7.449,-1.9126,0;.8707,1.5185,0;7.4035,-8.8713,0;6.0861,.4824,0;6.9616,1.9803,0;8.4396,-3.656,0;6.9417,-2.7805,0;3.4805,-.0073,0;8.9293,-6.2615,0;1.7371,0,0;8.922,-8.0049,0;7.8212,.4731,0;8.449,-1.9209,0;1.7414,1.0089,0;7.9131,-8.0006,0;6.0855,1.4875,0;7.4345,-3.6565,0;3.4848,1.0014,0;7.9206,-6.2572,0;12.7,-.0619,0;13.6999,-.0673,0;11.0587,-1.4192,0;9.6908,-1.778,0;4.3535,1.4968,0;7.4253,-5.3886,0;10.7,-.0513,0;9.332,-.41,0;10.1954,-.9146,0;2.6125,1.5125,0;7.4095,-7.1295,0;12.2046,.8067,0;14.2046,.7961,0;14.1953,-.936,0;5.2222,1.9921,0;6.9299,-4.5199,0;11.2046,.8121,0;-.4326,-.2506,0;9.1727,-10.1747,0;-.4338,1.2576,0;7.6644,-10.1758,0;.8712,-.9993,0;9.9213,-8.8708,0;2.6011,-1.0053,0;9.9273,-7.1409,0;6.952,-.5248,0;8.2641,1.7201,0;9.4469,-2.7901,0;7.2019,-1.4779,0;.8707,2.0185,0;6.9035,-8.8713,0;5.6525,.2334,0;6.9657,2.4803,0;8.6886,-4.0896,0;6.4417,-2.7763,0;3.9121,-.2597,0;9.1818,-5.8299,0;12.4477,-.4936,0;11.311,-.9876,0;10.8064,-1.8509,0;11.4904,-1.6715,0;10.1224,-2.0303,0;9.2591,-1.5257,0;9.4385,-2.2096,0;4.1058,1.9311,0;4.6012,1.0624,0;6.9909,-5.6362,0;7.8596,-5.1409,0;10.2683,.201,0;11.1317,-.3036,0;9.5843,.0217,0;14.6953,-.9386,0;

Duplicates CHEMBL111966

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111966.sdf

Formula	C₃₉H₃₅N₃O₅
MW	625.72
InChIKey	OAVZBAJGXZBIFQ-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	4
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	8.27
logP	8.1861
PSA	103.13
MR	183.579
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.46877
PM7_Total_Energy_ev	-7293.87904
PM7_Electronic_Energy_ev	-71289.24263
PM7_Dipole_Debye	1.20771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	649.94
PM7_COSMO_Volue_cubic_ang	753.76
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.2102213342823864
OPENEYE_Name	(2~{E})-2-[2,2-dimethyl-3,3-bis[4-(2-quinolylmethoxy)phenyl]propoxy]iminoacetic acid
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)C(C)(C)CON=CC(=O)O
Canonical_SMILES	OC(=O)/C=N/OCC(C(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2)(C)C
InChI	1/C39H35N3O5/c1-39(2,26-47-40-23-37(43)44)38(29-13-19-33(20-14-29)45-24-31-17-11-27-7-3-5-9-35(27)41-31)30-15-21-34(22-16-30)46-25-32-18-12-28-8-4-6-10-36(28)42-32/h3-23,38H,24-26H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C39H35N3O5/c1-39(2,26-47-40-23-37(43)44)38(29-13-19-33(20-14-29)45-24-31-17-11-27-7-3-5-9-35(27)41-31)30-15-21-34(22-16-30)46-25-32-18-12-28-8-4-6-10-36(28)42-32/h3-23,38H,24-26H2,1-2H3,(H,43,44)/b40-23+
AuxInfo	1/1/N:33,34,1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,31,35,36,37,21,22,23,24,29,30,27,28,25,26,32,38,39,42,40,41,43,44,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(41,42)(43,44)(45,46)/F:33,34,1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,31,35,36,37,21,22,23,24,29,30,27,28,25,26,32,38,39,42,40,41,44,43,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(41,42)(45,46)/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s23s24;s33s34s37s38;s25d29;s26d30;w31;d32;s32;s27s35;s28s36;s37s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;/rC:;8.922,-9.742,0;0,1.0089,0;7.9131,-9.742,0;.8707,-.4993,0;9.4213,-8.8713,0;2.6039,-.5053,0;9.4273,-7.1381,0;6.9539,-.0248,0;7.8294,1.4731,0;8.9469,-2.7881,0;7.449,-1.9126,0;.8707,1.5185,0;7.4035,-8.8713,0;6.0861,.4824,0;6.9616,1.9803,0;8.4396,-3.656,0;6.9417,-2.7805,0;3.4805,-.0073,0;8.9293,-6.2615,0;1.7371,0,0;8.922,-8.0049,0;7.8212,.4731,0;8.449,-1.9209,0;1.7414,1.0089,0;7.9131,-8.0006,0;6.0855,1.4875,0;7.4345,-3.6565,0;3.4848,1.0014,0;7.9206,-6.2572,0;12.7,-.0619,0;13.6999,-.0673,0;11.0587,-1.4192,0;9.6908,-1.778,0;4.3535,1.4968,0;7.4253,-5.3886,0;10.7,-.0513,0;9.332,-.41,0;10.1954,-.9146,0;2.6125,1.5125,0;7.4095,-7.1295,0;12.2046,.8067,0;14.2046,.7961,0;14.1953,-.936,0;5.2222,1.9921,0;6.9299,-4.5199,0;11.2046,.8121,0;-.4326,-.2506,0;9.1727,-10.1747,0;-.4338,1.2576,0;7.6644,-10.1758,0;.8712,-.9993,0;9.9213,-8.8708,0;2.6011,-1.0053,0;9.9273,-7.1409,0;6.952,-.5248,0;8.2641,1.7201,0;9.4469,-2.7901,0;7.2019,-1.4779,0;.8707,2.0185,0;6.9035,-8.8713,0;5.6525,.2334,0;6.9657,2.4803,0;8.6886,-4.0896,0;6.4417,-2.7763,0;3.9121,-.2597,0;9.1818,-5.8299,0;12.4477,-.4936,0;11.311,-.9876,0;10.8064,-1.8509,0;11.4904,-1.6715,0;10.1224,-2.0303,0;9.2591,-1.5257,0;9.4385,-2.2096,0;4.1058,1.9311,0;4.6012,1.0624,0;6.9909,-5.6362,0;7.8596,-5.1409,0;10.2683,.201,0;11.1317,-.3036,0;9.5843,.0217,0;14.6953,-.9386,0;
Duplicates	CHEMBL111966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111966.sdf