CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188408 (2530383)

Formula C₃₁H₂₉ClN₄O₆

MW 589.05

InChIKey MWDOKDNDKHXYHZ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.29

logP 3.129

PSA 124.56

MR 161.856

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.92378

PM7_Total_Energy_ev -6981.20623

PM7_Electronic_Energy_ev -70208.81765

PM7_Dipole_Debye 4.40758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 530.04

PM7_COSMO_Volue_cubic_ang 692.22

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 2.802311257455268

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

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3ccc(c(c3)Cn4cccc(c4=O)OC)O

Canonical_SMILES COc1cccn(c1=O)Cc1cc(C#CCn2c(Cl)c(NC(=O)CCc3ccc(cc3)C)c(=O)n(c2=O)C)ccc1O

InChI 1/C31H29ClN4O6/c1-20-8-10-21(11-9-20)13-15-26(38)33-27-28(32)36(31(41)34(2)30(27)40)17-4-6-22-12-14-24(37)23(18-22)19-35-16-5-7-25(42-3)29(35)39/h5,7-12,14,16,18,37H,13,15,17,19H2,1-3H3,(H,33,38)/f/h33H

InChI_3D 1S/C31H29ClN4O6/c1-20-8-10-21(11-9-20)13-15-26(38)33-27-28(32)36(31(41)34(2)30(27)40)17-4-6-22-12-14-24(37)23(18-22)19-35-16-5-7-25(42-3)29(35)39/h5,7-12,14,16,18,37H,13,15,17,19H2,1-3H3,(H,33,38)

AuxInfo 1/1/N:25,26,27,2,15,1,16,4,5,6,7,3,29,8,31,17,28,9,30,11,12,10,13,14,19,24,18,20,22,21,23,42,35,34,32,33,40,39,37,36,38,41/E:(8,9)(10,11)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;s1s3d9;s4d5;s6d7;s9;s8d13;;s15;d15;;d16;d18;s18;s19;;;s11;;;s2;s12;s13;s24s29;s17s22s30;s20s23s28;s21s23s26;s18s24;d21;d22;d23;d24;s14;s19s27;s20;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;s40;/rC:-1.7396,6.0079,0;-2.6071,6.5053,0;-.0089,6.0155,0;-5.2473,15.018,0;-6.9823,15.0105,0;-5.243,14.0128,0;-6.978,14.0053,0;.8631,5.5155,0;-.872,4.5104,0;-.8721,5.5105,0;-6.117,15.5117,0;-6.1083,13.5013,0;0,4.0104,0;.872,4.5104,0;-.8675,.4975,0;;-.8675,1.5027,0;-5.2227,9.0051,0;.8675,.4975,0;-4.3508,8.5051,0;-6.0859,8.5002,0;.8675,1.5027,0;-5.2138,7.0002,0;-6.0953,10.5014,0;-6.1213,16.5117,0;-6.9509,6.9988,0;1.7313,-1.0038,0;-3.4745,7.0028,0;-6.1039,12.5013,0;0,3.0104,0;-6.0996,11.5013,0;0,2.0104,0;-4.342,7.5002,0;-6.0857,7.5002,0;-5.2271,10.0051,0;-6.9534,8.9976,0;1.735,2.0001,0;-5.2137,6.0002,0;-6.9591,9.9976,0;1.7395,4.013,0;1.7328,-.0038,0;-3.4877,9.0102,0;-.0111,6.5155,0;-4.8158,15.2705,0;-7.416,15.2592,0;-4.8081,13.7659,0;-7.4106,13.7547,0;1.2946,5.7681,0;-1.3046,4.2598,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-6.6213,16.5095,0;-5.6213,16.5139,0;-6.1235,17.0117,0;-6.7003,6.5662,0;-7.2016,7.4315,0;-7.3836,6.7482,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-3.7233,6.569,0;-3.2258,7.4365,0;-5.6039,12.5035,0;-6.6039,12.4992,0;.5,3.0104,0;-.5,3.0104,0;-6.5996,11.4992,0;-5.5996,11.5035,0;-4.7952,10.257,0;2.1717,4.2642,0;

Duplicates CHEMBL5188408

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188408.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188408.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188408.sdf

Formula	C₃₁H₂₉ClN₄O₆
MW	589.05
InChIKey	MWDOKDNDKHXYHZ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.29
logP	3.129
PSA	124.56
MR	161.856
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.92378
PM7_Total_Energy_ev	-6981.20623
PM7_Electronic_Energy_ev	-70208.81765
PM7_Dipole_Debye	4.40758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	530.04
PM7_COSMO_Volue_cubic_ang	692.22
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	2.802311257455268
OPENEYE_Name	~{N}-[6-chloro-1-[3-[4-hydroxy-3-[(3-methoxy-2-oxo-1-pyridyl)methyl]phenyl]prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]-3-(p-tolyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3ccc(c(c3)Cn4cccc(c4=O)OC)O
Canonical_SMILES	COc1cccn(c1=O)Cc1cc(C#CCn2c(Cl)c(NC(=O)CCc3ccc(cc3)C)c(=O)n(c2=O)C)ccc1O
InChI	1/C31H29ClN4O6/c1-20-8-10-21(11-9-20)13-15-26(38)33-27-28(32)36(31(41)34(2)30(27)40)17-4-6-22-12-14-24(37)23(18-22)19-35-16-5-7-25(42-3)29(35)39/h5,7-12,14,16,18,37H,13,15,17,19H2,1-3H3,(H,33,38)/f/h33H
InChI_3D	1S/C31H29ClN4O6/c1-20-8-10-21(11-9-20)13-15-26(38)33-27-28(32)36(31(41)34(2)30(27)40)17-4-6-22-12-14-24(37)23(18-22)19-35-16-5-7-25(42-3)29(35)39/h5,7-12,14,16,18,37H,13,15,17,19H2,1-3H3,(H,33,38)
AuxInfo	1/1/N:25,26,27,2,15,1,16,4,5,6,7,3,29,8,31,17,28,9,30,11,12,10,13,14,19,24,18,20,22,21,23,42,35,34,32,33,40,39,37,36,38,41/E:(8,9)(10,11)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;s1s3d9;s4d5;s6d7;s9;s8d13;;s15;d15;;d16;d18;s18;s19;;;s11;;;s2;s12;s13;s24s29;s17s22s30;s20s23s28;s21s23s26;s18s24;d21;d22;d23;d24;s14;s19s27;s20;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;s40;/rC:-1.7396,6.0079,0;-2.6071,6.5053,0;-.0089,6.0155,0;-5.2473,15.018,0;-6.9823,15.0105,0;-5.243,14.0128,0;-6.978,14.0053,0;.8631,5.5155,0;-.872,4.5104,0;-.8721,5.5105,0;-6.117,15.5117,0;-6.1083,13.5013,0;0,4.0104,0;.872,4.5104,0;-.8675,.4975,0;;-.8675,1.5027,0;-5.2227,9.0051,0;.8675,.4975,0;-4.3508,8.5051,0;-6.0859,8.5002,0;.8675,1.5027,0;-5.2138,7.0002,0;-6.0953,10.5014,0;-6.1213,16.5117,0;-6.9509,6.9988,0;1.7313,-1.0038,0;-3.4745,7.0028,0;-6.1039,12.5013,0;0,3.0104,0;-6.0996,11.5013,0;0,2.0104,0;-4.342,7.5002,0;-6.0857,7.5002,0;-5.2271,10.0051,0;-6.9534,8.9976,0;1.735,2.0001,0;-5.2137,6.0002,0;-6.9591,9.9976,0;1.7395,4.013,0;1.7328,-.0038,0;-3.4877,9.0102,0;-.0111,6.5155,0;-4.8158,15.2705,0;-7.416,15.2592,0;-4.8081,13.7659,0;-7.4106,13.7547,0;1.2946,5.7681,0;-1.3046,4.2598,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-6.6213,16.5095,0;-5.6213,16.5139,0;-6.1235,17.0117,0;-6.7003,6.5662,0;-7.2016,7.4315,0;-7.3836,6.7482,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-3.7233,6.569,0;-3.2258,7.4365,0;-5.6039,12.5035,0;-6.6039,12.4992,0;.5,3.0104,0;-.5,3.0104,0;-6.5996,11.4992,0;-5.5996,11.5035,0;-4.7952,10.257,0;2.1717,4.2642,0;
Duplicates	CHEMBL5188408
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188408.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188408.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188408.sdf