CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111932 (13040)

Formula C₃₅H₂₆N₂O₄

MW 538.6

InChIKey NROKODKBRFKKBM-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.48

logP 7.4573

PSA 81.54

MR 160.159

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.73924

PM7_Total_Energy_ev -6200.97186

PM7_Electronic_Energy_ev -54375.36388

PM7_Dipole_Debye 2.04765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 559.39

PM7_COSMO_Volue_cubic_ang 633.58

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.334841719010383

OPENEYE_Name 3,3-bis[4-(2-quinolylmethoxy)phenyl]prop-2-enoic acid

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

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

InChI 1/C35H26N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-21H,22-23H2,(H,38,39)/f/h38H

InChI_3D 1S/C35H26N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-21H,22-23H2,(H,38,39)

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,31,34,35,23,24,21,22,29,30,27,28,32,25,26,33,36,37,38,39,40,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(33,34)(36,37)(38,39)(40,41)/F:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,31,34,35,23,24,21,22,29,30,27,28,32,25,26,33,36,37,39,38,40,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(33,34)(36,37)(40,41)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;s23s24d31;s31;s29;s30;s25d29;s26d30;d33;s33;s27s34;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s34;s34;s35;s35;s39;/rC:;13.7056,7.8452,0;0,1.0089,0;14.5794,7.3408,0;.8707,-.4993,0;12.8379,7.3408,0;2.6039,-.5053,0;11.9661,5.8428,0;6.9539,-.0248,0;7.8294,1.4731,0;10.2071,1.8354,0;11.0666,.3282,0;.8707,1.5185,0;14.5853,6.3319,0;6.0861,.4824,0;6.9616,1.9803,0;11.0803,2.3333,0;11.9398,.8262,0;3.4805,-.0073,0;11.959,4.8347,0;1.7371,0,0;12.8371,6.3409,0;7.8212,.4731,0;10.2047,.8354,0;1.7414,1.0089,0;13.7087,5.8327,0;6.0855,1.4875,0;11.9511,1.8313,0;3.4848,1.0014,0;12.8305,4.3266,0;8.6792,-1.0315,0;8.6845,-.0315,0;9.5425,-1.5361,0;4.3535,1.4968,0;12.8251,3.3266,0;2.6125,1.5125,0;13.7092,4.8265,0;10.4112,-1.0408,0;9.5372,-2.5361,0;5.2222,1.9921,0;12.8198,2.3266,0;-.4326,-.2506,0;13.7049,8.3452,0;-.4338,1.2576,0;15.0116,7.5921,0;.8712,-.9993,0;12.4046,7.5904,0;2.6011,-1.0053,0;11.5345,6.0952,0;6.952,-.5248,0;8.2641,1.7201,0;9.7751,2.0871,0;11.0632,-.1718,0;.8707,2.0185,0;15.0183,6.0819,0;5.6525,.2334,0;6.9657,2.4803,0;11.0815,2.8333,0;12.3707,.5726,0;3.9121,-.2597,0;11.5246,4.5871,0;8.2448,-1.2792,0;4.1058,1.9311,0;4.6012,1.0624,0;13.3251,3.3239,0;12.3251,3.3293,0;9.9689,-2.7884,0;

Duplicates CHEMBL111932

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111932.sdf

Formula	C₃₅H₂₆N₂O₄
MW	538.6
InChIKey	NROKODKBRFKKBM-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.48
logP	7.4573
PSA	81.54
MR	160.159
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.73924
PM7_Total_Energy_ev	-6200.97186
PM7_Electronic_Energy_ev	-54375.36388
PM7_Dipole_Debye	2.04765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	559.39
PM7_COSMO_Volue_cubic_ang	633.58
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.334841719010383
OPENEYE_Name	3,3-bis[4-(2-quinolylmethoxy)phenyl]prop-2-enoic acid
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(=CC(=O)O)c4ccc(cc4)OCc5ccc6ccccc6n5
Canonical_SMILES	OC(=O)C=C(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2
InChI	1/C35H26N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-21H,22-23H2,(H,38,39)/f/h38H
InChI_3D	1S/C35H26N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-21H,22-23H2,(H,38,39)
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,31,34,35,23,24,21,22,29,30,27,28,32,25,26,33,36,37,38,39,40,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(33,34)(36,37)(38,39)(40,41)/F:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,31,34,35,23,24,21,22,29,30,27,28,32,25,26,33,36,37,39,38,40,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(33,34)(36,37)(40,41)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;s23s24d31;s31;s29;s30;s25d29;s26d30;d33;s33;s27s34;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s34;s34;s35;s35;s39;/rC:;13.7056,7.8452,0;0,1.0089,0;14.5794,7.3408,0;.8707,-.4993,0;12.8379,7.3408,0;2.6039,-.5053,0;11.9661,5.8428,0;6.9539,-.0248,0;7.8294,1.4731,0;10.2071,1.8354,0;11.0666,.3282,0;.8707,1.5185,0;14.5853,6.3319,0;6.0861,.4824,0;6.9616,1.9803,0;11.0803,2.3333,0;11.9398,.8262,0;3.4805,-.0073,0;11.959,4.8347,0;1.7371,0,0;12.8371,6.3409,0;7.8212,.4731,0;10.2047,.8354,0;1.7414,1.0089,0;13.7087,5.8327,0;6.0855,1.4875,0;11.9511,1.8313,0;3.4848,1.0014,0;12.8305,4.3266,0;8.6792,-1.0315,0;8.6845,-.0315,0;9.5425,-1.5361,0;4.3535,1.4968,0;12.8251,3.3266,0;2.6125,1.5125,0;13.7092,4.8265,0;10.4112,-1.0408,0;9.5372,-2.5361,0;5.2222,1.9921,0;12.8198,2.3266,0;-.4326,-.2506,0;13.7049,8.3452,0;-.4338,1.2576,0;15.0116,7.5921,0;.8712,-.9993,0;12.4046,7.5904,0;2.6011,-1.0053,0;11.5345,6.0952,0;6.952,-.5248,0;8.2641,1.7201,0;9.7751,2.0871,0;11.0632,-.1718,0;.8707,2.0185,0;15.0183,6.0819,0;5.6525,.2334,0;6.9657,2.4803,0;11.0815,2.8333,0;12.3707,.5726,0;3.9121,-.2597,0;11.5246,4.5871,0;8.2448,-1.2792,0;4.1058,1.9311,0;4.6012,1.0624,0;13.3251,3.3239,0;12.3251,3.3293,0;9.9689,-2.7884,0;
Duplicates	CHEMBL111932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111932.sdf