CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198019 (2540925)

Formula C₃₂H₂₂N₂O₆

MW 530.54

InChIKey SOOHEDJFINNTGU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 8

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 5.32

logP 5.2824

PSA 102.01

MR 150.341

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.68002

PM7_Total_Energy_ev -6369.17249

PM7_Electronic_Energy_ev -53057.01888

PM7_Dipole_Debye 7.91095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 535.54

PM7_COSMO_Volue_cubic_ang 599.39

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 3.824093491805499

OPENEYE_Name ~{N}-[4-[(~{E})-3-(1,3-benzodioxol-2-yl)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=CC5Oc6ccccc6O5

Canonical_SMILES O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/C1Oc2c(O1)cccc2

InChI 1/C32H22N2O6/c35-26(17-18-29-39-27-7-3-4-8-28(27)40-29)21-13-15-23(16-14-21)33-30(36)22-11-9-20(10-12-22)19-34-31(37)24-5-1-2-6-25(24)32(34)38/h1-18,29H,19H2,(H,33,36)/f/h33H

InChI_3D 1S/C32H22N2O6/c35-26(17-18-29-39-27-7-3-4-8-28(27)40-29)21-13-15-23(16-14-21)33-30(36)22-11-9-20(10-12-22)19-34-31(37)24-5-1-2-6-25(24)32(34)38/h1-18,29H,19H2,(H,33,36)/b18-17+

AuxInfo 1/1/N:1,2,3,4,5,6,15,16,11,12,7,8,9,10,13,14,27,28,32,21,19,20,22,17,18,29,23,24,31,30,25,26,34,33,37,38,35,36,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(24,25)(27,28)(31,32)(37,38)(39,40)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;;d7;s8;d9;s10;s3;s4;d5;d6s17;s9d10;s7d8;s11d12;s13d14;d15;d16s23;s17;s18;;w27;s19s27;s20;s28;s21;s25s26s32;s22s30;d25;d26;d29;d30;s23s31;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s28;s31;s32;s32;s34;/rC:;0,-1.0058,0;18.0871,2.6315,0;17.7763,3.5881,0;.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;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;17.4185,1.8802,0;16.7969,3.7934,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;5.2858,-.5035,0;9.7961,.3628,0;16.436,2.0951,0;16.1248,3.0529,0;2.6938,.311,0;2.6938,-1.3184,0;13.3065,1.229,0;14.3065,1.2291,0;12.8066,.363,0;8.2962,-.5033,0;14.8064,2.0951,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;13.3066,-.503,0;8.7963,-1.3693,0;15.6212,1.5033,0;15.1177,3.053,0;-.4337,.2487,0;-.4327,-1.2564,0;18.5764,2.5289,0;18.1103,3.9601,0;.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;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;17.573,1.4047,0;16.6427,4.269,0;13.0565,1.662,0;14.5565,.7961,0;14.3497,2.2985,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;

Duplicates CHEMBL5198019

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198019.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198019.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198019.sdf

Formula	C₃₂H₂₂N₂O₆
MW	530.54
InChIKey	SOOHEDJFINNTGU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	8
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	5.32
logP	5.2824
PSA	102.01
MR	150.341
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.68002
PM7_Total_Energy_ev	-6369.17249
PM7_Electronic_Energy_ev	-53057.01888
PM7_Dipole_Debye	7.91095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	535.54
PM7_COSMO_Volue_cubic_ang	599.39
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	3.824093491805499
OPENEYE_Name	~{N}-[4-[(~{E})-3-(1,3-benzodioxol-2-yl)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=CC5Oc6ccccc6O5
Canonical_SMILES	O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/C1Oc2c(O1)cccc2
InChI	1/C32H22N2O6/c35-26(17-18-29-39-27-7-3-4-8-28(27)40-29)21-13-15-23(16-14-21)33-30(36)22-11-9-20(10-12-22)19-34-31(37)24-5-1-2-6-25(24)32(34)38/h1-18,29H,19H2,(H,33,36)/f/h33H
InChI_3D	1S/C32H22N2O6/c35-26(17-18-29-39-27-7-3-4-8-28(27)40-29)21-13-15-23(16-14-21)33-30(36)22-11-9-20(10-12-22)19-34-31(37)24-5-1-2-6-25(24)32(34)38/h1-18,29H,19H2,(H,33,36)/b18-17+
AuxInfo	1/1/N:1,2,3,4,5,6,15,16,11,12,7,8,9,10,13,14,27,28,32,21,19,20,22,17,18,29,23,24,31,30,25,26,34,33,37,38,35,36,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(24,25)(27,28)(31,32)(37,38)(39,40)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;;d7;s8;d9;s10;s3;s4;d5;d6s17;s9d10;s7d8;s11d12;s13d14;d15;d16s23;s17;s18;;w27;s19s27;s20;s28;s21;s25s26s32;s22s30;d25;d26;d29;d30;s23s31;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s28;s31;s32;s32;s34;/rC:;0,-1.0058,0;18.0871,2.6315,0;17.7763,3.5881,0;.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;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;17.4185,1.8802,0;16.7969,3.7934,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;5.2858,-.5035,0;9.7961,.3628,0;16.436,2.0951,0;16.1248,3.0529,0;2.6938,.311,0;2.6938,-1.3184,0;13.3065,1.229,0;14.3065,1.2291,0;12.8066,.363,0;8.2962,-.5033,0;14.8064,2.0951,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;13.3066,-.503,0;8.7963,-1.3693,0;15.6212,1.5033,0;15.1177,3.053,0;-.4337,.2487,0;-.4327,-1.2564,0;18.5764,2.5289,0;18.1103,3.9601,0;.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;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;17.573,1.4047,0;16.6427,4.269,0;13.0565,1.662,0;14.5565,.7961,0;14.3497,2.2985,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;
Duplicates	CHEMBL5198019
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198019.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198019.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198019.sdf