CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197309 (2540173)

Formula C₃₄H₂₈N₂O₄

MW 528.61

InChIKey ZTAXUVNUGCXGDB-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.56

logP 6.5673

PSA 83.55

MR 160.127

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.11409

PM7_Total_Energy_ev -6107.06319

PM7_Electronic_Energy_ev -53404.31983

PM7_Dipole_Debye 9.10821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.603

PM7_COSMO_Area_square_ang 559.4

PM7_COSMO_Volue_cubic_ang 634.83

PM7_Electron_Affinity_ev 1.603

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 3.8138786996116245

OPENEYE_Name 4-[(1,3-dioxoisoindolin-2-yl)methyl]-~{N}-[4-[(~{E})-3-(3,4,5-trimethylphenyl)prop-2-enoyl]phenyl]benzamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)C(=O)Nc4ccc(cc4)C(=O)C=Cc5cc(c(c(c5)C)C)C

Canonical_SMILES O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1cc(C)c(c(c1)C)C

InChI 1/C34H28N2O4/c1-21-18-25(19-22(2)23(21)3)10-17-31(37)26-13-15-28(16-14-26)35-32(38)27-11-8-24(9-12-27)20-36-33(39)29-6-4-5-7-30(29)34(36)40/h4-19H,20H2,1-3H3,(H,35,38)/f/h35H

InChI_3D 1S/C34H28N2O4/c1-21-18-25(19-22(2)23(21)3)10-17-31(37)26-13-15-28(16-14-26)35-32(38)27-11-8-24(9-12-27)20-36-33(39)29-6-4-5-7-30(29)34(36)40/h4-19H,20H2,1-3H3,(H,35,38)/b17-10+

AuxInfo 1/1/N:31,32,33,1,2,3,4,9,10,27,5,6,7,8,11,12,28,13,14,34,21,22,23,20,19,17,18,24,15,16,29,30,25,26,36,35,39,40,37,38/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(21,22)(29,30)(33,34)(39,40)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;;;d3;d4s15;s7d8;s5d6;d13s14;s9d10;s13;d14;d21s22;s11d12;s15;s16;s19;w27;s17s28;s18;s21;s22;s23;s20;s25s26s34;s24s30;d25;d26;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s36;/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;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;13.5538,3.8257,0;15.0564,2.9583,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.0564,2.9611,0;5.2858,-.5035,0;14.0564,4.6963,0;15.559,3.8288,0;15.0615,4.7022,0;9.7961,.3628,0;2.6938,.311,0;2.6938,-1.3184,0;13.5564,2.0951,0;14.0565,1.2291,0;13.5566,.363,0;8.2962,-.5033,0;13.5538,5.5608,0;16.559,3.826,0;15.5614,5.5683,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;14.0566,-.503,0;8.7963,-1.3693,0;-.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;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;13.0538,3.8249,0;15.3058,2.5249,0;13.0564,2.095,0;14.5565,1.2291,0;13.1215,5.3095,0;13.986,5.8121,0;13.3025,5.993,0;16.5575,3.326,0;16.5604,4.326,0;17.059,3.8245,0;15.1284,5.8183,0;15.9945,5.3183,0;15.8114,6.0013,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;

Duplicates CHEMBL5197309

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197309.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197309.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197309.sdf

Formula	C₃₄H₂₈N₂O₄
MW	528.61
InChIKey	ZTAXUVNUGCXGDB-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.56
logP	6.5673
PSA	83.55
MR	160.127
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.11409
PM7_Total_Energy_ev	-6107.06319
PM7_Electronic_Energy_ev	-53404.31983
PM7_Dipole_Debye	9.10821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.603
PM7_COSMO_Area_square_ang	559.4
PM7_COSMO_Volue_cubic_ang	634.83
PM7_Electron_Affinity_ev	1.603
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	3.8138786996116245
OPENEYE_Name	4-[(1,3-dioxoisoindolin-2-yl)methyl]-~{N}-[4-[(~{E})-3-(3,4,5-trimethylphenyl)prop-2-enoyl]phenyl]benzamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)C(=O)Nc4ccc(cc4)C(=O)C=Cc5cc(c(c(c5)C)C)C
Canonical_SMILES	O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1cc(C)c(c(c1)C)C
InChI	1/C34H28N2O4/c1-21-18-25(19-22(2)23(21)3)10-17-31(37)26-13-15-28(16-14-26)35-32(38)27-11-8-24(9-12-27)20-36-33(39)29-6-4-5-7-30(29)34(36)40/h4-19H,20H2,1-3H3,(H,35,38)/f/h35H
InChI_3D	1S/C34H28N2O4/c1-21-18-25(19-22(2)23(21)3)10-17-31(37)26-13-15-28(16-14-26)35-32(38)27-11-8-24(9-12-27)20-36-33(39)29-6-4-5-7-30(29)34(36)40/h4-19H,20H2,1-3H3,(H,35,38)/b17-10+
AuxInfo	1/1/N:31,32,33,1,2,3,4,9,10,27,5,6,7,8,11,12,28,13,14,34,21,22,23,20,19,17,18,24,15,16,29,30,25,26,36,35,39,40,37,38/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(21,22)(29,30)(33,34)(39,40)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;;;d3;d4s15;s7d8;s5d6;d13s14;s9d10;s13;d14;d21s22;s11d12;s15;s16;s19;w27;s17s28;s18;s21;s22;s23;s20;s25s26s34;s24s30;d25;d26;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s36;/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;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;13.5538,3.8257,0;15.0564,2.9583,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.0564,2.9611,0;5.2858,-.5035,0;14.0564,4.6963,0;15.559,3.8288,0;15.0615,4.7022,0;9.7961,.3628,0;2.6938,.311,0;2.6938,-1.3184,0;13.5564,2.0951,0;14.0565,1.2291,0;13.5566,.363,0;8.2962,-.5033,0;13.5538,5.5608,0;16.559,3.826,0;15.5614,5.5683,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;14.0566,-.503,0;8.7963,-1.3693,0;-.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;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;13.0538,3.8249,0;15.3058,2.5249,0;13.0564,2.095,0;14.5565,1.2291,0;13.1215,5.3095,0;13.986,5.8121,0;13.3025,5.993,0;16.5575,3.326,0;16.5604,4.326,0;17.059,3.8245,0;15.1284,5.8183,0;15.9945,5.3183,0;15.8114,6.0013,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;
Duplicates	CHEMBL5197309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197309.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197309.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197309.sdf