CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112407 (13604)

Formula C₃₄H₂₈N₂O₃

MW 512.61

InChIKey CDPRICNKYOJDPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

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 6.5

logP 7.1968

PSA 64.47

MR 154.307

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.62623

PM7_Total_Energy_ev -5810.13624

PM7_Electronic_Energy_ev -51300.79253

PM7_Dipole_Debye 4.16647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 542.46

PM7_COSMO_Volue_cubic_ang 616.49

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.2731233307403085

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

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

Canonical_SMILES CC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)O

InChI 1/C34H28N2O3/c1-34(37,26-12-18-30(19-13-26)38-22-28-16-10-24-6-2-4-8-32(24)35-28)27-14-20-31(21-15-27)39-23-29-17-11-25-7-3-5-9-33(25)36-29/h2-21,37H,22-23H2,1H3

InChI_3D 1S/C34H28N2O3/c1-34(37,26-12-18-30(19-13-26)38-22-28-16-10-24-6-2-4-8-32(24)35-28)27-14-20-31(21-15-27)39-23-29-17-11-25-7-3-5-9-33(25)36-29/h2-21,37H,22-23H2,1H3

AuxInfo 1/0/N:31,1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,32,33,21,22,23,24,29,30,27,28,25,26,34,35,36,37,38,39/E:(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)(28,29)(30,31)(32,33)(35,36)(38,39)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23s24s31;s25d29;s26d30;s34;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;s37;/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;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;8.8274,-1.2734,0;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;9.0751,-1.7077,0;

Duplicates CHEMBL112407

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112407.sdf

Formula	C₃₄H₂₈N₂O₃
MW	512.61
InChIKey	CDPRICNKYOJDPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
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	6.5
logP	7.1968
PSA	64.47
MR	154.307
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.62623
PM7_Total_Energy_ev	-5810.13624
PM7_Electronic_Energy_ev	-51300.79253
PM7_Dipole_Debye	4.16647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	542.46
PM7_COSMO_Volue_cubic_ang	616.49
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.2731233307403085
OPENEYE_Name	1,1-bis[4-(2-quinolylmethoxy)phenyl]ethanol
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)(C)O
Canonical_SMILES	CC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)O
InChI	1/C34H28N2O3/c1-34(37,26-12-18-30(19-13-26)38-22-28-16-10-24-6-2-4-8-32(24)35-28)27-14-20-31(21-15-27)39-23-29-17-11-25-7-3-5-9-33(25)36-29/h2-21,37H,22-23H2,1H3
InChI_3D	1S/C34H28N2O3/c1-34(37,26-12-18-30(19-13-26)38-22-28-16-10-24-6-2-4-8-32(24)35-28)27-14-20-31(21-15-27)39-23-29-17-11-25-7-3-5-9-33(25)36-29/h2-21,37H,22-23H2,1H3
AuxInfo	1/0/N:31,1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,32,33,21,22,23,24,29,30,27,28,25,26,34,35,36,37,38,39/E:(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)(28,29)(30,31)(32,33)(35,36)(38,39)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23s24s31;s25d29;s26d30;s34;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;s37;/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;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;8.8274,-1.2734,0;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;9.0751,-1.7077,0;
Duplicates	CHEMBL112407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112407.sdf