CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195950 (2538700)

Formula C₃₀H₂₇ClN₄O₅

MW 559.02

InChIKey ATSRNJYTNQHJIO-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.43

logP 3.1204

PSA 115.33

MR 155.364

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.88317

PM7_Total_Energy_ev -6536.52289

PM7_Electronic_Energy_ev -64070.19337

PM7_Dipole_Debye 6.17438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 506.6

PM7_COSMO_Volue_cubic_ang 653.89

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.754774561621689

OPENEYE_Name ~{N}-[6-chloro-1-[3-[4-hydroxy-3-[(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)Cn4ccccc4=O)O

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2ccc(c(c2)Cn2ccccc2=O)O)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C30H27ClN4O5/c1-20-8-10-21(11-9-20)13-15-25(37)32-27-28(31)35(30(40)33(2)29(27)39)17-5-6-22-12-14-24(36)23(18-22)19-34-16-4-3-7-26(34)38/h3-4,7-12,14,16,18,36H,13,15,17,19H2,1-2H3,(H,32,37)/f/h32H

InChI_3D 1S/C30H27ClN4O5/c1-20-8-10-21(11-9-20)13-15-25(37)32-27-28(31)35(30(40)33(2)29(27)39)17-5-6-22-12-14-24(36)23(18-22)19-34-16-4-3-7-26(34)38/h3-4,7-12,14,16,18,36H,13,15,17,19H2,1-2H3,(H,32,37)

AuxInfo 1/1/N:25,26,15,17,2,1,16,4,5,6,7,3,28,8,30,18,27,9,29,11,12,10,13,14,24,21,19,20,22,23,40,34,33,31,32,39,38,35,36,37/E:(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;s1s3d9;s4d5;s6d7;s9;s8d13;;d15;s15;d17;;d19;s16;s19;;;s11;;s2;s12;s13;s24s28;s18s21s29;s20s23s27;s22s23s26;s19s24;d21;d22;d23;d24;s14;s20;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s39;/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,.4975,0;.8675,1.5027,0;5.2227,9.0051,0;4.3508,8.5051,0;-.8675,1.5027,0;6.0859,8.5002,0;5.2138,7.0002,0;6.0953,10.5014,0;6.1213,16.5117,0;6.9509,6.9988,0;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;-1.735,2.0001,0;6.9534,8.9976,0;5.2137,6.0002,0;6.9591,9.9976,0;-1.7395,4.013,0;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;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;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;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 CHEMBL5195950

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195950.sdf

Formula	C₃₀H₂₇ClN₄O₅
MW	559.02
InChIKey	ATSRNJYTNQHJIO-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.43
logP	3.1204
PSA	115.33
MR	155.364
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.88317
PM7_Total_Energy_ev	-6536.52289
PM7_Electronic_Energy_ev	-64070.19337
PM7_Dipole_Debye	6.17438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	506.6
PM7_COSMO_Volue_cubic_ang	653.89
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.754774561621689
OPENEYE_Name	~{N}-[6-chloro-1-[3-[4-hydroxy-3-[(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)Cn4ccccc4=O)O
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2ccc(c(c2)Cn2ccccc2=O)O)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C30H27ClN4O5/c1-20-8-10-21(11-9-20)13-15-25(37)32-27-28(31)35(30(40)33(2)29(27)39)17-5-6-22-12-14-24(36)23(18-22)19-34-16-4-3-7-26(34)38/h3-4,7-12,14,16,18,36H,13,15,17,19H2,1-2H3,(H,32,37)/f/h32H
InChI_3D	1S/C30H27ClN4O5/c1-20-8-10-21(11-9-20)13-15-25(37)32-27-28(31)35(30(40)33(2)29(27)39)17-5-6-22-12-14-24(36)23(18-22)19-34-16-4-3-7-26(34)38/h3-4,7-12,14,16,18,36H,13,15,17,19H2,1-2H3,(H,32,37)
AuxInfo	1/1/N:25,26,15,17,2,1,16,4,5,6,7,3,28,8,30,18,27,9,29,11,12,10,13,14,24,21,19,20,22,23,40,34,33,31,32,39,38,35,36,37/E:(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;s1s3d9;s4d5;s6d7;s9;s8d13;;d15;s15;d17;;d19;s16;s19;;;s11;;s2;s12;s13;s24s28;s18s21s29;s20s23s27;s22s23s26;s19s24;d21;d22;d23;d24;s14;s20;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s39;/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,.4975,0;.8675,1.5027,0;5.2227,9.0051,0;4.3508,8.5051,0;-.8675,1.5027,0;6.0859,8.5002,0;5.2138,7.0002,0;6.0953,10.5014,0;6.1213,16.5117,0;6.9509,6.9988,0;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;-1.735,2.0001,0;6.9534,8.9976,0;5.2137,6.0002,0;6.9591,9.9976,0;-1.7395,4.013,0;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;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;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;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	CHEMBL5195950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195950.sdf