CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187709 (2529641)

Formula C₃₁H₂₁ClN₂O₄

MW 520.97

InChIKey LGDRWPOITYAOTK-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

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 2

XLogP3 0

XLogP 6.29

logP 6.2955

PSA 83.55

MR 150.239

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.79619

PM7_Total_Energy_ev -5910.27182

PM7_Electronic_Energy_ev -48776.96548

PM7_Dipole_Debye 7.69977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -1.634

PM7_COSMO_Area_square_ang 527.18

PM7_COSMO_Volue_cubic_ang 597.54

PM7_Electron_Affinity_ev 1.634

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -5.4235

PM7_Electronigativity_ev 5.4235

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 3.881033414698509

OPENEYE_Name ~{N}-[4-[(~{E})-3-(4-chlorophenyl)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(cc5)Cl

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

InChI 1/C31H21ClN2O4/c32-24-14-7-20(8-15-24)9-18-28(35)22-12-16-25(17-13-22)33-29(36)23-10-5-21(6-11-23)19-34-30(37)26-3-1-2-4-27(26)31(34)38/h1-18H,19H2,(H,33,36)/f/h33H

InChI_3D 1S/C31H21ClN2O4/c32-24-14-7-20(8-15-24)9-18-28(35)22-12-16-25(17-13-22)33-29(36)23-10-5-21(6-11-23)19-34-30(37)26-3-1-2-4-27(26)31(34)38/h1-18H,19H2,(H,33,36)/b18-9+

AuxInfo 1/1/N:1,2,3,4,11,12,9,10,27,5,6,7,8,15,16,13,14,28,31,19,22,20,21,24,23,17,18,29,30,25,26,38,33,32,36,37,34,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(26,27)(30,31)(37,38)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;d5;s6;d7;s8;d9;s10;d3;d4s17;s9d10;s7d8;s5d6;s11d12;s13d14;s15d16;s17;s18;s19;w27;s20s28;s21;s22;s25s26s31;s23s30;d25;d26;d29;d30;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s28;s31;s31;s33;/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;15.8067,-1.366,0;14.3042,-2.2336,0;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;16.3093,-2.2365,0;14.8068,-3.1041,0;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;15.812,-3.11,0;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;16.312,-3.9759,0;-.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;16.056,-.9326,0;13.8042,-2.2329,0;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;16.8093,-2.235,0;14.5556,-3.5364,0;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;

Duplicates CHEMBL5187709

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187709.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187709.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187709.sdf

Formula	C₃₁H₂₁ClN₂O₄
MW	520.97
InChIKey	LGDRWPOITYAOTK-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
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	2
XLogP3	0
XLogP	6.29
logP	6.2955
PSA	83.55
MR	150.239
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.79619
PM7_Total_Energy_ev	-5910.27182
PM7_Electronic_Energy_ev	-48776.96548
PM7_Dipole_Debye	7.69977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-1.634
PM7_COSMO_Area_square_ang	527.18
PM7_COSMO_Volue_cubic_ang	597.54
PM7_Electron_Affinity_ev	1.634
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-5.4235
PM7_Electronigativity_ev	5.4235
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	3.881033414698509
OPENEYE_Name	~{N}-[4-[(~{E})-3-(4-chlorophenyl)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(cc5)Cl
Canonical_SMILES	O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl
InChI	1/C31H21ClN2O4/c32-24-14-7-20(8-15-24)9-18-28(35)22-12-16-25(17-13-22)33-29(36)23-10-5-21(6-11-23)19-34-30(37)26-3-1-2-4-27(26)31(34)38/h1-18H,19H2,(H,33,36)/f/h33H
InChI_3D	1S/C31H21ClN2O4/c32-24-14-7-20(8-15-24)9-18-28(35)22-12-16-25(17-13-22)33-29(36)23-10-5-21(6-11-23)19-34-30(37)26-3-1-2-4-27(26)31(34)38/h1-18H,19H2,(H,33,36)/b18-9+
AuxInfo	1/1/N:1,2,3,4,11,12,9,10,27,5,6,7,8,15,16,13,14,28,31,19,22,20,21,24,23,17,18,29,30,25,26,38,33,32,36,37,34,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(26,27)(30,31)(37,38)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;d5;s6;d7;s8;d9;s10;d3;d4s17;s9d10;s7d8;s5d6;s11d12;s13d14;s15d16;s17;s18;s19;w27;s20s28;s21;s22;s25s26s31;s23s30;d25;d26;d29;d30;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s28;s31;s31;s33;/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;15.8067,-1.366,0;14.3042,-2.2336,0;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;16.3093,-2.2365,0;14.8068,-3.1041,0;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;15.812,-3.11,0;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;16.312,-3.9759,0;-.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;16.056,-.9326,0;13.8042,-2.2329,0;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;16.8093,-2.235,0;14.5556,-3.5364,0;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;
Duplicates	CHEMBL5187709
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187709.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187709.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187709.sdf