CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112276_m2 (13443)

Formula C₃₉H₃₃N₂O₄

MW 593.7

InChIKey PLWDMROUDGYHRO-WDZBMRHCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.24

logP 8.5019

PSA 81.54

MR 176.838

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.85439

PM7_Total_Energy_ev -6789.0116

PM7_Electronic_Energy_ev -65712.95272

PM7_Dipole_Debye 36.01761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.514

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 606.08

PM7_COSMO_Volue_cubic_ang 709.26

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 4.514

PM7_Energy_Gap_ev 4.492

PM7_Global_Hardness_ev 2.246

PM7_Global_Softness_ev 0.4452359750667854

PM7_Chemical_Potential_ev -2.268

PM7_Electronigativity_ev 2.268

PM7_Back_Donation_Energy_ev -0.5615

PM7_Electrophilicity_ev 1.145107747105966

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

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C4(CCC(CC4)C(=O)[O-])c5ccc(cc5)OCc6ccc7ccccc7n6

Canonical_SMILES OC(=O)C1CCC(CC1)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2

InChI 1/C39H34N2O4/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33/h1-20,29H,21-26H2,(H,42,43)/p-1/fC39H33N2O4/q-1

InChI_3D 1S/C39H34N2O4/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33/h1-20,29H,21-26H2,(H,42,43)

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,32,33,34,35,38,39,21,22,36,23,24,29,30,27,28,25,26,31,37,40,41,42,43,44,45/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)(30,31)(32,33)(34,35)(36,37)(40,41)(42,43)(44,45)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;;;s32;s33;s31s32s33;s23s24s34s35;s29;s30;s25d29;s26d30;s31;d31;s27s38;s28s39;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;s34;s35;s35;s36;s38;s38;s39;s39;/rC:;8.1518,8.8562,0;0,1.0089,0;9.146,9.0274,0;.8707,-.4993,0;7.8075,7.9133,0;2.6039,-.5053,0;8.0959,6.2043,0;6.9539,-.0248,0;7.8294,1.4731,0;9.3079,1.999,0;10.9327,1.3905,0;.8707,1.5185,0;9.796,8.2559,0;6.0861,.4824,0;6.9616,1.9803,0;9.6604,2.9403,0;11.2852,2.3318,0;3.4805,-.0073,0;8.7355,5.4249,0;1.7371,0,0;8.4467,7.1443,0;7.8212,.4731,0;9.9458,1.2288,0;1.7414,1.0089,0;9.4417,7.3113,0;6.0855,1.4875,0;10.6509,3.1115,0;3.4848,1.0014,0;9.7302,5.592,0;11.5141,-3.1916,0;9.0218,-2.1262,0;10.6564,-1.5447,0;8.6849,-1.1791,0;10.3195,-.5976,0;10.0058,-2.3041,0;9.332,-.41,0;4.3535,1.4968,0;10.3659,4.82,0;2.6125,1.5125,0;10.0858,6.5384,0;12.3842,-2.6988,0;11.5058,-4.1916,0;5.2222,1.9921,0;11.0016,4.048,0;-.4326,-.2506,0;7.8313,9.24,0;-.4338,1.2576,0;9.3175,9.4971,0;.8712,-.9993,0;7.3149,7.8279,0;2.6011,-1.0053,0;7.6027,6.1221,0;6.952,-.5248,0;8.2641,1.7201,0;8.8148,1.916,0;11.2499,1.004,0;.8707,2.0185,0;10.2888,8.3408,0;5.6525,.2334,0;6.9657,2.4803,0;9.3414,3.3254,0;11.7786,2.4126,0;3.9121,-.2597,0;8.56,4.9568,0;9.0191,-2.6261,0;8.5288,-2.2099,0;11.0915,-1.2983,0;10.9743,-1.9306,0;8.2505,-1.4268,0;8.3648,-.795,0;10.3251,-.0976,0;10.8127,-.5153,0;9.8318,-2.7729,0;4.1058,1.9311,0;4.6012,1.0624,0;10.7519,5.1378,0;9.9799,4.5022,0;

Duplicates CHEMBL112276_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112276_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112276_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112276_m2.sdf

Formula	C₃₉H₃₃N₂O₄
MW	593.7
InChIKey	PLWDMROUDGYHRO-WDZBMRHCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.24
logP	8.5019
PSA	81.54
MR	176.838
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.85439
PM7_Total_Energy_ev	-6789.0116
PM7_Electronic_Energy_ev	-65712.95272
PM7_Dipole_Debye	36.01761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.514
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	606.08
PM7_COSMO_Volue_cubic_ang	709.26
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	4.514
PM7_Energy_Gap_ev	4.492
PM7_Global_Hardness_ev	2.246
PM7_Global_Softness_ev	0.4452359750667854
PM7_Chemical_Potential_ev	-2.268
PM7_Electronigativity_ev	2.268
PM7_Back_Donation_Energy_ev	-0.5615
PM7_Electrophilicity_ev	1.145107747105966
OPENEYE_Name	4,4-bis[4-(2-quinolylmethoxy)phenyl]cyclohexanecarboxylate
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C4(CCC(CC4)C(=O)[O-])c5ccc(cc5)OCc6ccc7ccccc7n6
Canonical_SMILES	OC(=O)C1CCC(CC1)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2
InChI	1/C39H34N2O4/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33/h1-20,29H,21-26H2,(H,42,43)/p-1/fC39H33N2O4/q-1
InChI_3D	1S/C39H34N2O4/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33/h1-20,29H,21-26H2,(H,42,43)
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,32,33,34,35,38,39,21,22,36,23,24,29,30,27,28,25,26,31,37,40,41,42,43,44,45/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)(30,31)(32,33)(34,35)(36,37)(40,41)(42,43)(44,45)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;;;s32;s33;s31s32s33;s23s24s34s35;s29;s30;s25d29;s26d30;s31;d31;s27s38;s28s39;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;s34;s35;s35;s36;s38;s38;s39;s39;/rC:;8.1518,8.8562,0;0,1.0089,0;9.146,9.0274,0;.8707,-.4993,0;7.8075,7.9133,0;2.6039,-.5053,0;8.0959,6.2043,0;6.9539,-.0248,0;7.8294,1.4731,0;9.3079,1.999,0;10.9327,1.3905,0;.8707,1.5185,0;9.796,8.2559,0;6.0861,.4824,0;6.9616,1.9803,0;9.6604,2.9403,0;11.2852,2.3318,0;3.4805,-.0073,0;8.7355,5.4249,0;1.7371,0,0;8.4467,7.1443,0;7.8212,.4731,0;9.9458,1.2288,0;1.7414,1.0089,0;9.4417,7.3113,0;6.0855,1.4875,0;10.6509,3.1115,0;3.4848,1.0014,0;9.7302,5.592,0;11.5141,-3.1916,0;9.0218,-2.1262,0;10.6564,-1.5447,0;8.6849,-1.1791,0;10.3195,-.5976,0;10.0058,-2.3041,0;9.332,-.41,0;4.3535,1.4968,0;10.3659,4.82,0;2.6125,1.5125,0;10.0858,6.5384,0;12.3842,-2.6988,0;11.5058,-4.1916,0;5.2222,1.9921,0;11.0016,4.048,0;-.4326,-.2506,0;7.8313,9.24,0;-.4338,1.2576,0;9.3175,9.4971,0;.8712,-.9993,0;7.3149,7.8279,0;2.6011,-1.0053,0;7.6027,6.1221,0;6.952,-.5248,0;8.2641,1.7201,0;8.8148,1.916,0;11.2499,1.004,0;.8707,2.0185,0;10.2888,8.3408,0;5.6525,.2334,0;6.9657,2.4803,0;9.3414,3.3254,0;11.7786,2.4126,0;3.9121,-.2597,0;8.56,4.9568,0;9.0191,-2.6261,0;8.5288,-2.2099,0;11.0915,-1.2983,0;10.9743,-1.9306,0;8.2505,-1.4268,0;8.3648,-.795,0;10.3251,-.0976,0;10.8127,-.5153,0;9.8318,-2.7729,0;4.1058,1.9311,0;4.6012,1.0624,0;10.7519,5.1378,0;9.9799,4.5022,0;
Duplicates	CHEMBL112276_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112276_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112276_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112276_m2.sdf