CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185677 (2527473)

Formula C₃₃H₂₆N₂O₆

MW 546.58

InChIKey OJUSBDYWYPRJMM-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.39

logP 5.6593

PSA 102.01

MR 158.213

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.59321

PM7_Total_Energy_ev -6546.46776

PM7_Electronic_Energy_ev -56296.11467

PM7_Dipole_Debye 10.5935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.615

PM7_COSMO_Area_square_ang 561.42

PM7_COSMO_Volue_cubic_ang 637.98

PM7_Electron_Affinity_ev 1.615

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -5.3285

PM7_Electronigativity_ev 5.3285

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 3.822931499932678

OPENEYE_Name ~{N}-[4-[(~{E})-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-4-[(1,3-dioxoisoindolin-2-yl)methyl]benzamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)C(=O)Nc4ccc(cc4)C(=O)C=Cc5ccc(cc5OC)OC

Canonical_SMILES COc1cc(OC)ccc1/C=C/C(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2

InChI 1/C33H26N2O6/c1-40-26-17-13-23(30(19-26)41-2)14-18-29(36)22-11-15-25(16-12-22)34-31(37)24-9-7-21(8-10-24)20-35-32(38)27-5-3-4-6-28(27)33(35)39/h3-19H,20H2,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C33H26N2O6/c1-40-26-17-13-23(30(19-26)41-2)14-18-29(36)22-11-15-25(16-12-22)34-31(37)24-9-7-21(8-10-24)20-35-32(38)27-5-3-4-6-28(27)33(35)39/h3-19H,20H2,1-2H3,(H,34,37)/b18-14+

AuxInfo 1/1/N:31,32,1,2,3,4,10,11,5,6,7,8,9,27,12,13,14,28,15,33,21,18,20,19,22,23,16,17,29,24,30,25,26,35,34,38,39,36,37,40,41/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(27,28)(32,33)(38,39)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;s6;d7;s8;d9;;d3;d4s16;s7d8;s5d6;s9;s10d11;s12d13;s14d15;s15d20;s16;s17;s20;w27;s18s28;s19;;;s21;s25s26s33;s22s30;d25;d26;d29;d30;s23s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s35;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.7988,-1.3709,0;6.7986,.3641,0;11.3091,-.5046,0;11.309,1.2304,0;15.0619,-2.232,0;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;15.562,-3.098,0;14.0619,-3.97,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.0567,-2.235,0;5.2858,-.5035,0;9.7961,.3628,0;15.0671,-3.967,0;13.5516,-3.104,0;2.6938,.311,0;2.6938,-1.3184,0;13.5567,-1.369,0;14.0566,-.503,0;13.5566,.363,0;8.2962,-.5033,0;15.0748,-5.699,0;12.0542,-3.9746,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;14.0565,1.2291,0;8.7963,-1.3693,0;15.571,-4.8308,0;12.5516,-3.1071,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0494,-1.8035,0;7.0493,.7968,0;11.5598,-.9372,0;11.5596,1.6631,0;15.3112,-1.7986,0;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;16.062,-3.0965,0;13.8145,-4.4045,0;13.0567,-1.3691,0;14.5566,-.5029,0;14.6407,-5.451,0;15.509,-5.9471,0;14.8268,-6.1331,0;12.488,-4.2233,0;11.6205,-3.7259,0;11.8055,-4.4083,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;

Duplicates CHEMBL5185677

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185677.sdf

Formula	C₃₃H₂₆N₂O₆
MW	546.58
InChIKey	OJUSBDYWYPRJMM-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.39
logP	5.6593
PSA	102.01
MR	158.213
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.59321
PM7_Total_Energy_ev	-6546.46776
PM7_Electronic_Energy_ev	-56296.11467
PM7_Dipole_Debye	10.5935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.615
PM7_COSMO_Area_square_ang	561.42
PM7_COSMO_Volue_cubic_ang	637.98
PM7_Electron_Affinity_ev	1.615
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-5.3285
PM7_Electronigativity_ev	5.3285
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	3.822931499932678
OPENEYE_Name	~{N}-[4-[(~{E})-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-4-[(1,3-dioxoisoindolin-2-yl)methyl]benzamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)C(=O)Nc4ccc(cc4)C(=O)C=Cc5ccc(cc5OC)OC
Canonical_SMILES	COc1cc(OC)ccc1/C=C/C(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2
InChI	1/C33H26N2O6/c1-40-26-17-13-23(30(19-26)41-2)14-18-29(36)22-11-15-25(16-12-22)34-31(37)24-9-7-21(8-10-24)20-35-32(38)27-5-3-4-6-28(27)33(35)39/h3-19H,20H2,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C33H26N2O6/c1-40-26-17-13-23(30(19-26)41-2)14-18-29(36)22-11-15-25(16-12-22)34-31(37)24-9-7-21(8-10-24)20-35-32(38)27-5-3-4-6-28(27)33(35)39/h3-19H,20H2,1-2H3,(H,34,37)/b18-14+
AuxInfo	1/1/N:31,32,1,2,3,4,10,11,5,6,7,8,9,27,12,13,14,28,15,33,21,18,20,19,22,23,16,17,29,24,30,25,26,35,34,38,39,36,37,40,41/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(27,28)(32,33)(38,39)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;s6;d7;s8;d9;;d3;d4s16;s7d8;s5d6;s9;s10d11;s12d13;s14d15;s15d20;s16;s17;s20;w27;s18s28;s19;;;s21;s25s26s33;s22s30;d25;d26;d29;d30;s23s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s35;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.7988,-1.3709,0;6.7986,.3641,0;11.3091,-.5046,0;11.309,1.2304,0;15.0619,-2.232,0;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;15.562,-3.098,0;14.0619,-3.97,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.0567,-2.235,0;5.2858,-.5035,0;9.7961,.3628,0;15.0671,-3.967,0;13.5516,-3.104,0;2.6938,.311,0;2.6938,-1.3184,0;13.5567,-1.369,0;14.0566,-.503,0;13.5566,.363,0;8.2962,-.5033,0;15.0748,-5.699,0;12.0542,-3.9746,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;14.0565,1.2291,0;8.7963,-1.3693,0;15.571,-4.8308,0;12.5516,-3.1071,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0494,-1.8035,0;7.0493,.7968,0;11.5598,-.9372,0;11.5596,1.6631,0;15.3112,-1.7986,0;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;16.062,-3.0965,0;13.8145,-4.4045,0;13.0567,-1.3691,0;14.5566,-.5029,0;14.6407,-5.451,0;15.509,-5.9471,0;14.8268,-6.1331,0;12.488,-4.2233,0;11.6205,-3.7259,0;11.8055,-4.4083,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;
Duplicates	CHEMBL5185677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185677.sdf