CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194432 (2537040)

Formula C₃₁H₂₂N₂O₄

MW 486.53

InChIKey MPTDLWYDXWNGTJ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 63

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 1

XLogP3 0

XLogP 5.68

logP 5.6421

PSA 83.55

MR 145.229

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.67215

PM7_Total_Energy_ev -5656.72875

PM7_Electronic_Energy_ev -46845.14125

PM7_Dipole_Debye 8.43773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.614

PM7_COSMO_Area_square_ang 507.75

PM7_COSMO_Volue_cubic_ang 574.56

PM7_Electron_Affinity_ev 1.614

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.8406129836457916

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

SMILES c1ccc(cc1)C=CC(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)CN4C(=O)c5ccccc5C4=O

Canonical_SMILES O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1

InChI 1/C31H22N2O4/c34-28(19-12-21-6-2-1-3-7-21)23-15-17-25(18-16-23)32-29(35)24-13-10-22(11-14-24)20-33-30(36)26-8-4-5-9-27(26)31(33)37/h1-19H,20H2,(H,32,35)/f/h32H

InChI_3D 1S/C31H22N2O4/c34-28(19-12-21-6-2-1-3-7-21)23-15-17-25(18-16-23)32-29(35)24-13-10-22(11-14-24)20-33-30(36)26-8-4-5-9-27(26)31(33)37/h1-19H,20H2,(H,32,35)/b19-12+

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,14,15,27,10,11,12,13,16,17,28,31,20,23,21,22,24,18,19,29,30,25,26,33,32,36,37,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(26,27)(30,31)(36,37)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;;d10;s11;d12;s13;d6;d7s18;d8s9;s12d13;s10d11;s14d15;s16d17;s18;s19;s20;w27;s21s28;s22;s23;s25s26s31;s24s30;d25;d26;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s28;s31;s31;s33;/rC:15.812,-3.11,0;;0,-1.0058,0;14.8119,-3.1129,0;16.3144,-2.2453,0;.868,.5079,0;.868,-1.5037,0;14.3093,-2.2424,0;15.8118,-1.3748,0;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;1.736,0,0;1.736,-1.0071,0;14.8067,-1.369,0;11.8066,.3629,0;7.2962,-.5034,0;5.2858,-.5035,0;9.7961,.3628,0;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;16.062,-3.5429,0;-.4337,.2487,0;-.4327,-1.2564,0;14.5626,-3.5463,0;16.8144,-2.246,0;.868,1.0079,0;.8677,-2.0037,0;13.8093,-2.2439,0;16.063,-.9425,0;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;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;

Duplicates CHEMBL5194432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194432.sdf

Formula	C₃₁H₂₂N₂O₄
MW	486.53
InChIKey	MPTDLWYDXWNGTJ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	63
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	1
XLogP3	0
XLogP	5.68
logP	5.6421
PSA	83.55
MR	145.229
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.67215
PM7_Total_Energy_ev	-5656.72875
PM7_Electronic_Energy_ev	-46845.14125
PM7_Dipole_Debye	8.43773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.614
PM7_COSMO_Area_square_ang	507.75
PM7_COSMO_Volue_cubic_ang	574.56
PM7_Electron_Affinity_ev	1.614
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.8406129836457916
OPENEYE_Name	4-[(1,3-dioxoisoindolin-2-yl)methyl]-~{N}-[4-[(~{E})-3-phenylprop-2-enoyl]phenyl]benzamide
SMILES	c1ccc(cc1)C=CC(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)CN4C(=O)c5ccccc5C4=O
Canonical_SMILES	O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1
InChI	1/C31H22N2O4/c34-28(19-12-21-6-2-1-3-7-21)23-15-17-25(18-16-23)32-29(35)24-13-10-22(11-14-24)20-33-30(36)26-8-4-5-9-27(26)31(33)37/h1-19H,20H2,(H,32,35)/f/h32H
InChI_3D	1S/C31H22N2O4/c34-28(19-12-21-6-2-1-3-7-21)23-15-17-25(18-16-23)32-29(35)24-13-10-22(11-14-24)20-33-30(36)26-8-4-5-9-27(26)31(33)37/h1-19H,20H2,(H,32,35)/b19-12+
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,14,15,27,10,11,12,13,16,17,28,31,20,23,21,22,24,18,19,29,30,25,26,33,32,36,37,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(26,27)(30,31)(36,37)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;;d10;s11;d12;s13;d6;d7s18;d8s9;s12d13;s10d11;s14d15;s16d17;s18;s19;s20;w27;s21s28;s22;s23;s25s26s31;s24s30;d25;d26;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s28;s31;s31;s33;/rC:15.812,-3.11,0;;0,-1.0058,0;14.8119,-3.1129,0;16.3144,-2.2453,0;.868,.5079,0;.868,-1.5037,0;14.3093,-2.2424,0;15.8118,-1.3748,0;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;1.736,0,0;1.736,-1.0071,0;14.8067,-1.369,0;11.8066,.3629,0;7.2962,-.5034,0;5.2858,-.5035,0;9.7961,.3628,0;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;16.062,-3.5429,0;-.4337,.2487,0;-.4327,-1.2564,0;14.5626,-3.5463,0;16.8144,-2.246,0;.868,1.0079,0;.8677,-2.0037,0;13.8093,-2.2439,0;16.063,-.9425,0;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;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;
Duplicates	CHEMBL5194432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194432.sdf