CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112379_m2 (13568)

Formula C₃₇H₃₁N₂O₄

MW 567.66

InChIKey JZNYKMFUBPEYJE-AETUDAIFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 12

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 7.7

logP 8.1118

PSA 81.54

MR 169.338

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.89155

PM7_Total_Energy_ev -6516.30497

PM7_Electronic_Energy_ev -60588.06365

PM7_Dipole_Debye 34.03565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.572

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 590.52

PM7_COSMO_Volue_cubic_ang 684.06

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 4.572

PM7_Energy_Gap_ev 4.648

PM7_Global_Hardness_ev 2.324

PM7_Global_Softness_ev 0.43029259896729777

PM7_Chemical_Potential_ev -2.248

PM7_Electronigativity_ev 2.248

PM7_Back_Donation_Energy_ev -0.581

PM7_Electrophilicity_ev 1.0872426850258174

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

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

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

InChI 1/C37H32N2O4/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31/h2-21H,22-25H2,1H3,(H,40,41)/p-1/fC37H31N2O4/q-1

InChI_3D 1S/C37H32N2O4/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31/h2-21H,22-25H2,1H3,(H,40,41)

AuxInfo 1/1/N:32,1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,35,36,33,34,21,22,23,24,29,30,27,28,25,26,31,37,38,39,40,41,42,43/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(38,39)(40,41)(42,43)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s35;s23s24s32s36;s25d29;s26d30;s31;d31;s27s33;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/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;7.8182,-3,0;9.8366,.4533,0;4.3535,1.4968,0;14.3106,-2.3168,0;8.3228,-2.1367,0;8.8274,-1.2734,0;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;8.3136,-3.8687,0;6.8182,-2.9947,0;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;9.405,.7056,0;10.2683,.201,0;10.089,.885,0;4.1058,1.9311,0;4.6012,1.0624,0;14.5583,-2.7511,0;14.0629,-1.8824,0;7.8911,-1.8844,0;8.7545,-2.389,0;8.3957,-1.021,0;9.2591,-1.5257,0;

Duplicates CHEMBL112379_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112379_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112379_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112379_m2.sdf

Formula	C₃₇H₃₁N₂O₄
MW	567.66
InChIKey	JZNYKMFUBPEYJE-AETUDAIFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	12
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	7.7
logP	8.1118
PSA	81.54
MR	169.338
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.89155
PM7_Total_Energy_ev	-6516.30497
PM7_Electronic_Energy_ev	-60588.06365
PM7_Dipole_Debye	34.03565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.572
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	590.52
PM7_COSMO_Volue_cubic_ang	684.06
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	4.572
PM7_Energy_Gap_ev	4.648
PM7_Global_Hardness_ev	2.324
PM7_Global_Softness_ev	0.43029259896729777
PM7_Chemical_Potential_ev	-2.248
PM7_Electronigativity_ev	2.248
PM7_Back_Donation_Energy_ev	-0.581
PM7_Electrophilicity_ev	1.0872426850258174
OPENEYE_Name	4,4-bis[4-(2-quinolylmethoxy)phenyl]pentanoate
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)(C)CCC(=O)[O-]
Canonical_SMILES	OC(=O)CCC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)C
InChI	1/C37H32N2O4/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31/h2-21H,22-25H2,1H3,(H,40,41)/p-1/fC37H31N2O4/q-1
InChI_3D	1S/C37H32N2O4/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31/h2-21H,22-25H2,1H3,(H,40,41)
AuxInfo	1/1/N:32,1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,35,36,33,34,21,22,23,24,29,30,27,28,25,26,31,37,38,39,40,41,42,43/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(38,39)(40,41)(42,43)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s35;s23s24s32s36;s25d29;s26d30;s31;d31;s27s33;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/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;7.8182,-3,0;9.8366,.4533,0;4.3535,1.4968,0;14.3106,-2.3168,0;8.3228,-2.1367,0;8.8274,-1.2734,0;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;8.3136,-3.8687,0;6.8182,-2.9947,0;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;9.405,.7056,0;10.2683,.201,0;10.089,.885,0;4.1058,1.9311,0;4.6012,1.0624,0;14.5583,-2.7511,0;14.0629,-1.8824,0;7.8911,-1.8844,0;8.7545,-2.389,0;8.3957,-1.021,0;9.2591,-1.5257,0;
Duplicates	CHEMBL112379_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112379_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112379_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112379_m2.sdf