CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112023 (13144)

Formula C₃₇H₃₄N₂O₃

MW 554.69

InChIKey HAYDEXXFHADWDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.56

logP 8.0195

PSA 64.47

MR 168.728

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.82392

PM7_Total_Energy_ev -6259.58518

PM7_Electronic_Energy_ev -58931.13901

PM7_Dipole_Debye 1.64537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 591.47

PM7_COSMO_Volue_cubic_ang 681.5

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.185452418096724

OPENEYE_Name 4,4-bis[4-(2-quinolylmethoxy)phenyl]pentan-1-ol

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)(C)CCCO

Canonical_SMILES OCCCC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)C

InChI 1/C37H34N2O3/c1-37(23-6-24-40,29-13-19-33(20-14-29)41-25-31-17-11-27-7-2-4-9-35(27)38-31)30-15-21-34(22-16-30)42-26-32-18-12-28-8-3-5-10-36(28)39-32/h2-5,7-22,40H,6,23-26H2,1H3

InChI_3D 1S/C37H34N2O3/c1-37(23-6-24-40,29-13-19-33(20-14-29)41-25-31-17-11-27-7-2-4-9-35(27)38-31)30-15-21-34(22-16-30)42-26-32-18-12-28-8-3-5-10-36(28)39-32/h2-5,7-22,40H,6,23-26H2,1H3

AuxInfo 1/0/N:31,1,2,3,4,34,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,35,36,32,33,21,22,23,24,29,30,27,28,25,26,37,38,39,40,41,42/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(41,42)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s34;s34;s23s24s31s35;s25d29;s26d30;s36;s27s32;s28s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;/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;9.8366,.4533,0;4.3535,1.4968,0;14.3106,-2.3168,0;8.3228,-2.1367,0;8.8274,-1.2734,0;7.8182,-3,0;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;7.3136,-3.8634,0;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;8.7545,-2.389,0;7.8911,-1.8844,0;8.3957,-1.021,0;9.2591,-1.5257,0;8.2499,-3.2524,0;7.3865,-2.7477,0;7.5613,-4.2977,0;

Duplicates CHEMBL112023

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112023.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112023.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112023.sdf

Formula	C₃₇H₃₄N₂O₃
MW	554.69
InChIKey	HAYDEXXFHADWDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.56
logP	8.0195
PSA	64.47
MR	168.728
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.82392
PM7_Total_Energy_ev	-6259.58518
PM7_Electronic_Energy_ev	-58931.13901
PM7_Dipole_Debye	1.64537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	591.47
PM7_COSMO_Volue_cubic_ang	681.5
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.185452418096724
OPENEYE_Name	4,4-bis[4-(2-quinolylmethoxy)phenyl]pentan-1-ol
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)(C)CCCO
Canonical_SMILES	OCCCC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)C
InChI	1/C37H34N2O3/c1-37(23-6-24-40,29-13-19-33(20-14-29)41-25-31-17-11-27-7-2-4-9-35(27)38-31)30-15-21-34(22-16-30)42-26-32-18-12-28-8-3-5-10-36(28)39-32/h2-5,7-22,40H,6,23-26H2,1H3
InChI_3D	1S/C37H34N2O3/c1-37(23-6-24-40,29-13-19-33(20-14-29)41-25-31-17-11-27-7-2-4-9-35(27)38-31)30-15-21-34(22-16-30)42-26-32-18-12-28-8-3-5-10-36(28)39-32/h2-5,7-22,40H,6,23-26H2,1H3
AuxInfo	1/0/N:31,1,2,3,4,34,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,35,36,32,33,21,22,23,24,29,30,27,28,25,26,37,38,39,40,41,42/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(41,42)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s34;s34;s23s24s31s35;s25d29;s26d30;s36;s27s32;s28s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;/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;9.8366,.4533,0;4.3535,1.4968,0;14.3106,-2.3168,0;8.3228,-2.1367,0;8.8274,-1.2734,0;7.8182,-3,0;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;7.3136,-3.8634,0;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;8.7545,-2.389,0;7.8911,-1.8844,0;8.3957,-1.021,0;9.2591,-1.5257,0;8.2499,-3.2524,0;7.3865,-2.7477,0;7.5613,-4.2977,0;
Duplicates	CHEMBL112023
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112023.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112023.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112023.sdf