CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199624 (2542605)

Formula C₃₁H₂₈ClFN₄O₅

MW 591.04

InChIKey SJHRMDPBIOEFNZ-ZYMSVLFVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 3.5625

PSA 104.33

MR 159.791

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.01437

PM7_Total_Energy_ev -7137.94284

PM7_Electronic_Energy_ev -70301.60515

PM7_Dipole_Debye 3.62702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 528.59

PM7_COSMO_Volue_cubic_ang 689.74

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 2.9950316839182025

OPENEYE_Name ~{N}-[6-chloro-1-[3-[4-fluoro-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)F

Canonical_SMILES COc1cccn(c1=O)Cc1cc(C#CCn2c(Cl)c(NC(=O)CCc3ccc(cc3)C)c(=O)n(c2=O)C)ccc1F

InChI 1/C31H28ClFN4O5/c1-20-8-10-21(11-9-20)13-15-26(38)34-27-28(32)37(31(41)35(2)30(27)40)17-4-6-22-12-14-24(33)23(18-22)19-36-16-5-7-25(42-3)29(36)39/h5,7-12,14,16,18H,13,15,17,19H2,1-3H3,(H,34,38)/f/h34H

InChI_3D 1S/C31H28ClFN4O5/c1-20-8-10-21(11-9-20)13-15-26(38)34-27-28(32)37(31(41)35(2)30(27)40)17-4-6-22-12-14-24(33)23(18-22)19-36-16-5-7-25(42-3)29(36)39/h5,7-12,14,16,18H,13,15,17,19H2,1-3H3,(H,34,38)

AuxInfo 1/1/N:25,26,27,2,15,1,16,4,5,6,7,3,29,8,31,17,28,9,30,11,12,10,13,14,19,24,18,20,22,21,23,42,41,35,34,32,33,39,37,36,38,40/E:(8,9)(10,11)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19s27;s14;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;/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;1.7328,-.0038,0;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;-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;

Duplicates CHEMBL5199624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199624.sdf

Formula	C₃₁H₂₈ClFN₄O₅
MW	591.04
InChIKey	SJHRMDPBIOEFNZ-ZYMSVLFVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	3.5625
PSA	104.33
MR	159.791
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.01437
PM7_Total_Energy_ev	-7137.94284
PM7_Electronic_Energy_ev	-70301.60515
PM7_Dipole_Debye	3.62702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	528.59
PM7_COSMO_Volue_cubic_ang	689.74
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	2.9950316839182025
OPENEYE_Name	~{N}-[6-chloro-1-[3-[4-fluoro-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)F
Canonical_SMILES	COc1cccn(c1=O)Cc1cc(C#CCn2c(Cl)c(NC(=O)CCc3ccc(cc3)C)c(=O)n(c2=O)C)ccc1F
InChI	1/C31H28ClFN4O5/c1-20-8-10-21(11-9-20)13-15-26(38)34-27-28(32)37(31(41)35(2)30(27)40)17-4-6-22-12-14-24(33)23(18-22)19-36-16-5-7-25(42-3)29(36)39/h5,7-12,14,16,18H,13,15,17,19H2,1-3H3,(H,34,38)/f/h34H
InChI_3D	1S/C31H28ClFN4O5/c1-20-8-10-21(11-9-20)13-15-26(38)34-27-28(32)37(31(41)35(2)30(27)40)17-4-6-22-12-14-24(33)23(18-22)19-36-16-5-7-25(42-3)29(36)39/h5,7-12,14,16,18H,13,15,17,19H2,1-3H3,(H,34,38)
AuxInfo	1/1/N:25,26,27,2,15,1,16,4,5,6,7,3,29,8,31,17,28,9,30,11,12,10,13,14,19,24,18,20,22,21,23,42,41,35,34,32,33,39,37,36,38,40/E:(8,9)(10,11)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19s27;s14;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;/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;1.7328,-.0038,0;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;-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;
Duplicates	CHEMBL5199624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199624.sdf