CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198467 (2541393)

Formula C₃₁H₂₉ClN₄O₄

MW 557.05

InChIKey HCQIULGOOVNACS-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 4.55

logP 3.7232

PSA 95.1

MR 158.307

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.88005

PM7_Total_Energy_ev -6391.09161

PM7_Electronic_Energy_ev -67370.46766

PM7_Dipole_Debye 9.25728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 472.98

PM7_COSMO_Volue_cubic_ang 676.72

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 2.735317689642371

OPENEYE_Name ~{N}-[4-chloro-1-methyl-3-[3-[3-[(2-methyl-6-oxo-1-pyridyl)methyl]phenyl]prop-2-ynyl]-2,6-dioxo-pyrimidin-5-yl]-3-(p-tolyl)propanamide

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3cccc(c3)Cn4c(cccc4=O)C

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)Cn2c(C)cccc2=O)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C31H29ClN4O4/c1-21-12-14-23(15-13-21)16-17-26(37)33-28-29(32)35(31(40)34(3)30(28)39)18-6-10-24-8-5-9-25(19-24)20-36-22(2)7-4-11-27(36)38/h4-5,7-9,11-15,19H,16-18,20H2,1-3H3,(H,33,37)/f/h33H

InChI_3D 1S/C31H29ClN4O4/c1-21-12-14-23(15-13-21)16-17-26(37)33-28-29(32)35(31(40)34(3)30(28)39)18-6-10-24-8-5-9-25(19-24)20-36-22(2)7-4-11-27(36)38/h4-5,7-9,11-15,19H,16-18,20H2,1-3H3,(H,33,37)

AuxInfo 1/1/N:25,26,27,15,3,2,17,4,5,1,16,6,7,8,9,29,31,28,10,30,12,19,13,11,14,24,21,18,20,22,23,40,35,34,33,32,39,36,37,38/E:(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;;s1s4d10;s6d7;s8d9;d5s10;;d15;s15;;d17;d18;s16;s18;;;s12;s19;;s2;s13;s14;s24s29;s19s21s30;s20s23s28;s22s23s27;s18s24;d21;d22;d23;d24;s20;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;/rC:-1.7328,6.0246,0;-2.5981,6.5258,0;.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-5.2009,15.05,0;-6.9359,15.0501,0;-5.2009,14.0448,0;-6.9359,14.0449,0;-.8675,4.5181,0;-.8675,5.5233,0;-6.0683,15.5475,0;-6.0685,13.5371,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-5.2028,9.0371,0;.8675,1.5027,0;-4.333,8.5333,0;-.8675,1.5027,0;-6.0681,8.536,0;-5.2026,7.0322,0;-6.0687,10.5371,0;-6.0683,16.5475,0;2.3856,2.3732,0;-6.9398,7.0384,0;-3.4634,7.0271,0;-6.0685,12.5371,0;0,3.0104,0;-6.0686,11.5371,0;0,2.0104,0;-4.3287,7.5283,0;-6.0723,7.536,0;-5.2027,10.0371,0;-1.735,2.0001,0;-6.9334,9.0372,0;-5.207,6.0322,0;-6.9347,10.0372,0;-3.4677,9.0345,0;1.3002,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-4.7682,15.3006,0;-7.3685,15.3008,0;-4.7672,13.796,0;-7.3697,13.7962,0;-1.3012,4.2694,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5683,16.5476,0;-5.5683,16.5475,0;-6.0682,17.0475,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-6.691,6.6047,0;-7.1885,7.4721,0;-7.3735,6.7897,0;-3.714,6.5944,0;-3.2128,7.4597,0;-5.5685,12.5371,0;-6.5685,12.5372,0;.5,3.0104,0;-.5,3.0104,0;-6.5686,11.5372,0;-5.5686,11.5371,0;-4.7697,10.2871,0;

Duplicates CHEMBL5198467

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198467.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198467.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198467.sdf

Formula	C₃₁H₂₉ClN₄O₄
MW	557.05
InChIKey	HCQIULGOOVNACS-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	4.55
logP	3.7232
PSA	95.1
MR	158.307
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.88005
PM7_Total_Energy_ev	-6391.09161
PM7_Electronic_Energy_ev	-67370.46766
PM7_Dipole_Debye	9.25728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	472.98
PM7_COSMO_Volue_cubic_ang	676.72
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	2.735317689642371
OPENEYE_Name	~{N}-[4-chloro-1-methyl-3-[3-[3-[(2-methyl-6-oxo-1-pyridyl)methyl]phenyl]prop-2-ynyl]-2,6-dioxo-pyrimidin-5-yl]-3-(p-tolyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3cccc(c3)Cn4c(cccc4=O)C
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)Cn2c(C)cccc2=O)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C31H29ClN4O4/c1-21-12-14-23(15-13-21)16-17-26(37)33-28-29(32)35(31(40)34(3)30(28)39)18-6-10-24-8-5-9-25(19-24)20-36-22(2)7-4-11-27(36)38/h4-5,7-9,11-15,19H,16-18,20H2,1-3H3,(H,33,37)/f/h33H
InChI_3D	1S/C31H29ClN4O4/c1-21-12-14-23(15-13-21)16-17-26(37)33-28-29(32)35(31(40)34(3)30(28)39)18-6-10-24-8-5-9-25(19-24)20-36-22(2)7-4-11-27(36)38/h4-5,7-9,11-15,19H,16-18,20H2,1-3H3,(H,33,37)
AuxInfo	1/1/N:25,26,27,15,3,2,17,4,5,1,16,6,7,8,9,29,31,28,10,30,12,19,13,11,14,24,21,18,20,22,23,40,35,34,33,32,39,36,37,38/E:(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;;s1s4d10;s6d7;s8d9;d5s10;;d15;s15;;d17;d18;s16;s18;;;s12;s19;;s2;s13;s14;s24s29;s19s21s30;s20s23s28;s22s23s27;s18s24;d21;d22;d23;d24;s20;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;/rC:-1.7328,6.0246,0;-2.5981,6.5258,0;.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-5.2009,15.05,0;-6.9359,15.0501,0;-5.2009,14.0448,0;-6.9359,14.0449,0;-.8675,4.5181,0;-.8675,5.5233,0;-6.0683,15.5475,0;-6.0685,13.5371,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-5.2028,9.0371,0;.8675,1.5027,0;-4.333,8.5333,0;-.8675,1.5027,0;-6.0681,8.536,0;-5.2026,7.0322,0;-6.0687,10.5371,0;-6.0683,16.5475,0;2.3856,2.3732,0;-6.9398,7.0384,0;-3.4634,7.0271,0;-6.0685,12.5371,0;0,3.0104,0;-6.0686,11.5371,0;0,2.0104,0;-4.3287,7.5283,0;-6.0723,7.536,0;-5.2027,10.0371,0;-1.735,2.0001,0;-6.9334,9.0372,0;-5.207,6.0322,0;-6.9347,10.0372,0;-3.4677,9.0345,0;1.3002,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-4.7682,15.3006,0;-7.3685,15.3008,0;-4.7672,13.796,0;-7.3697,13.7962,0;-1.3012,4.2694,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5683,16.5476,0;-5.5683,16.5475,0;-6.0682,17.0475,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-6.691,6.6047,0;-7.1885,7.4721,0;-7.3735,6.7897,0;-3.714,6.5944,0;-3.2128,7.4597,0;-5.5685,12.5371,0;-6.5685,12.5372,0;.5,3.0104,0;-.5,3.0104,0;-6.5686,11.5372,0;-5.5686,11.5371,0;-4.7697,10.2871,0;
Duplicates	CHEMBL5198467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198467.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198467.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198467.sdf