CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199908 (2542901)

Formula C₃₅H₂₄N₂O₅

MW 552.59

InChIKey QTIGLQOPGVHYBV-ACIDLTHQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.43

logP 6.9021

PSA 96.69

MR 162.931

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.62236

PM7_Total_Energy_ev -6469.34495

PM7_Electronic_Energy_ev -56529.28735

PM7_Dipole_Debye 8.47921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -1.619

PM7_COSMO_Area_square_ang 561.55

PM7_COSMO_Volue_cubic_ang 648.39

PM7_Electron_Affinity_ev 1.619

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -5.246

PM7_Electronigativity_ev 5.246

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 3.793840088227185

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

SMILES c1ccc(c(c1)c2ccco2)C=CC(=O)c3ccc(cc3)NC(=O)c4ccc(cc4)CN5C(=O)c6ccccc6C5=O

Canonical_SMILES O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1c1ccco1

InChI 1/C35H24N2O5/c38-31(20-17-24-6-1-2-7-28(24)32-10-5-21-42-32)25-15-18-27(19-16-25)36-33(39)26-13-11-23(12-14-26)22-37-34(40)29-8-3-4-9-30(29)35(37)41/h1-21H,22H2,(H,36,39)/f/h36H

InChI_3D 1S/C35H24N2O5/c38-31(20-17-24-6-1-2-7-28(24)32-10-5-21-42-32)25-15-18-27(19-16-25)36-33(39)26-13-11-23(12-14-26)22-37-34(40)29-8-3-4-9-30(29)35(37)41/h1-21H,22H2,(H,36,39)/b20-17+

AuxInfo 1/1/N:4,1,2,3,5,9,6,7,8,18,14,15,10,11,12,13,31,16,17,32,19,35,26,25,23,24,27,20,21,22,33,28,34,29,30,37,36,40,41,38,39,42/E:(3,4)(8,9)(11,12)(13,14)(15,16)(18,19)(29,30)(34,35)(40,41)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s2;s3;s4;;;;;d10;s11;d12;s13;s5;d5;d6;d7;d8s21;s12d13;s10d11;d9s20;s14d15;s16d17;d18s20;s21;s22;s25;w31;s23s32;s24;s26;s29s30s35;s27s34;d29;d30;d33;d34;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s35;s35;s37;/rC:15.812,-3.11,0;;0,-1.0058,0;14.8119,-3.1129,0;16.6557,1.0753,0;16.3144,-2.2453,0;.868,.5079,0;.868,-1.5037,0;14.3093,-2.2424,0;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;15.9105,.4063,0;17.5196,.5718,0;15.8118,-1.3748,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.8067,-1.369,0;5.2858,-.5035,0;9.7961,.3628,0;16.3143,-.5102,0;2.6938,.311,0;2.6938,-1.3184,0;14.3066,-.503,0;13.3066,-.503,0;12.8066,.363,0;8.2962,-.5033,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;13.3065,1.229,0;8.7963,-1.3693,0;17.3136,-.4071,0;16.062,-3.5429,0;-.4337,.2487,0;-.4327,-1.2564,0;14.5626,-3.5463,0;16.6049,1.5727,0;16.8144,-2.246,0;.868,1.0079,0;.8677,-2.0037,0;13.8093,-2.2439,0;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;15.4217,.5116,0;17.9766,.7747,0;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;

Duplicates CHEMBL5199908

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.sdf

Formula	C₃₅H₂₄N₂O₅
MW	552.59
InChIKey	QTIGLQOPGVHYBV-ACIDLTHQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.43
logP	6.9021
PSA	96.69
MR	162.931
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.62236
PM7_Total_Energy_ev	-6469.34495
PM7_Electronic_Energy_ev	-56529.28735
PM7_Dipole_Debye	8.47921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-1.619
PM7_COSMO_Area_square_ang	561.55
PM7_COSMO_Volue_cubic_ang	648.39
PM7_Electron_Affinity_ev	1.619
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-5.246
PM7_Electronigativity_ev	5.246
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	3.793840088227185
OPENEYE_Name	4-[(1,3-dioxoisoindolin-2-yl)methyl]-~{N}-[4-[(~{E})-3-[2-(2-furyl)phenyl]prop-2-enoyl]phenyl]benzamide
SMILES	c1ccc(c(c1)c2ccco2)C=CC(=O)c3ccc(cc3)NC(=O)c4ccc(cc4)CN5C(=O)c6ccccc6C5=O
Canonical_SMILES	O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1c1ccco1
InChI	1/C35H24N2O5/c38-31(20-17-24-6-1-2-7-28(24)32-10-5-21-42-32)25-15-18-27(19-16-25)36-33(39)26-13-11-23(12-14-26)22-37-34(40)29-8-3-4-9-30(29)35(37)41/h1-21H,22H2,(H,36,39)/f/h36H
InChI_3D	1S/C35H24N2O5/c38-31(20-17-24-6-1-2-7-28(24)32-10-5-21-42-32)25-15-18-27(19-16-25)36-33(39)26-13-11-23(12-14-26)22-37-34(40)29-8-3-4-9-30(29)35(37)41/h1-21H,22H2,(H,36,39)/b20-17+
AuxInfo	1/1/N:4,1,2,3,5,9,6,7,8,18,14,15,10,11,12,13,31,16,17,32,19,35,26,25,23,24,27,20,21,22,33,28,34,29,30,37,36,40,41,38,39,42/E:(3,4)(8,9)(11,12)(13,14)(15,16)(18,19)(29,30)(34,35)(40,41)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s2;s3;s4;;;;;d10;s11;d12;s13;s5;d5;d6;d7;d8s21;s12d13;s10d11;d9s20;s14d15;s16d17;d18s20;s21;s22;s25;w31;s23s32;s24;s26;s29s30s35;s27s34;d29;d30;d33;d34;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s35;s35;s37;/rC:15.812,-3.11,0;;0,-1.0058,0;14.8119,-3.1129,0;16.6557,1.0753,0;16.3144,-2.2453,0;.868,.5079,0;.868,-1.5037,0;14.3093,-2.2424,0;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;15.9105,.4063,0;17.5196,.5718,0;15.8118,-1.3748,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.8067,-1.369,0;5.2858,-.5035,0;9.7961,.3628,0;16.3143,-.5102,0;2.6938,.311,0;2.6938,-1.3184,0;14.3066,-.503,0;13.3066,-.503,0;12.8066,.363,0;8.2962,-.5033,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;13.3065,1.229,0;8.7963,-1.3693,0;17.3136,-.4071,0;16.062,-3.5429,0;-.4337,.2487,0;-.4327,-1.2564,0;14.5626,-3.5463,0;16.6049,1.5727,0;16.8144,-2.246,0;.868,1.0079,0;.8677,-2.0037,0;13.8093,-2.2439,0;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;15.4217,.5116,0;17.9766,.7747,0;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;
Duplicates	CHEMBL5199908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.sdf