CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187633 (2529555)

Formula C₃₁H₂₉ClN₄O₃

MW 541.05

InChIKey NOHWDSPVOJBAQO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.57

logP 4.8899

PSA 85.13

MR 157.124

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.26652

PM7_Total_Energy_ev -6095.52781

PM7_Electronic_Energy_ev -59324.58952

PM7_Dipole_Debye 7.88148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 513.29

PM7_COSMO_Volue_cubic_ang 652.25

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.543906433320297

OPENEYE_Name ~{N}-[1-[3-[4-(benzylamino)phenyl]prop-2-ynyl]-6-chloro-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(cc3)NCc4ccccc4

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2ccc(cc2)NCc2ccccc2)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C31H29ClN4O3/c1-22-10-12-24(13-11-22)16-19-27(37)34-28-29(32)36(31(39)35(2)30(28)38)20-6-9-23-14-17-26(18-15-23)33-21-25-7-4-3-5-8-25/h3-5,7-8,10-15,17-18,33H,16,19-21H2,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C31H29ClN4O3/c1-22-10-12-24(13-11-22)16-19-27(37)34-28-29(32)36(31(39)35(2)30(28)38)20-6-9-23-14-17-26(18-15-23)33-21-25-7-4-3-5-8-25/h3-5,7-8,10-15,17-18,33H,16,19-21H2,1-2H3,(H,34,37)

AuxInfo 1/1/N:26,27,3,4,5,2,8,9,1,10,11,12,13,6,7,29,14,15,31,28,30,17,16,18,19,20,25,21,22,23,24,39,34,35,33,32,38,36,37/E:(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;;;d10;s11;d6;s7;s1s6d7;s10d11;s12d13;d8s9;s14d15;;d21;s21;;;s17;;s2;s18;s19;s25s29;s22s24s28;s23s24s27;s20s30;s21s25;d23;d24;d25;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;/rC:.8674,4.5126,0;.8674,3.5126,0;-2.6057,10.5282,0;-1.7411,11.0307,0;-2.6086,9.5282,0;-.0001,6.0101,0;1.7349,6.0101,0;-.8706,10.5281,0;-1.7381,9.0256,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;-.0001,7.0153,0;1.7349,7.0153,0;.8674,5.5126,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;-.8646,9.523,0;.8674,7.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;-6.0649,-4.5136,0;2.6001,-.5012,0;.8674,2.5126,0;-2.5946,-2.5036,0;.0014,9.023,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,8.523,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;-.8675,1.5026,0;-3.0387,10.7782,0;-1.7418,11.5307,0;-3.042,9.2788,0;-.4327,5.7595,0;2.1676,5.7595,0;-.4383,10.7794,0;-1.7396,8.5256,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-.4338,7.264,0;2.1686,7.264,0;-5.8144,-4.9463,0;-6.3155,-4.0809,0;-6.4976,-4.7642,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;.2514,9.456,0;-.2486,8.59,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;1.3004,8.773,0;-1.2987,-.2518,0;

Duplicates CHEMBL5187633

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187633.sdf

Formula	C₃₁H₂₉ClN₄O₃
MW	541.05
InChIKey	NOHWDSPVOJBAQO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.57
logP	4.8899
PSA	85.13
MR	157.124
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.26652
PM7_Total_Energy_ev	-6095.52781
PM7_Electronic_Energy_ev	-59324.58952
PM7_Dipole_Debye	7.88148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	513.29
PM7_COSMO_Volue_cubic_ang	652.25
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.543906433320297
OPENEYE_Name	~{N}-[1-[3-[4-(benzylamino)phenyl]prop-2-ynyl]-6-chloro-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(cc3)NCc4ccccc4
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2ccc(cc2)NCc2ccccc2)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C31H29ClN4O3/c1-22-10-12-24(13-11-22)16-19-27(37)34-28-29(32)36(31(39)35(2)30(28)38)20-6-9-23-14-17-26(18-15-23)33-21-25-7-4-3-5-8-25/h3-5,7-8,10-15,17-18,33H,16,19-21H2,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C31H29ClN4O3/c1-22-10-12-24(13-11-22)16-19-27(37)34-28-29(32)36(31(39)35(2)30(28)38)20-6-9-23-14-17-26(18-15-23)33-21-25-7-4-3-5-8-25/h3-5,7-8,10-15,17-18,33H,16,19-21H2,1-2H3,(H,34,37)
AuxInfo	1/1/N:26,27,3,4,5,2,8,9,1,10,11,12,13,6,7,29,14,15,31,28,30,17,16,18,19,20,25,21,22,23,24,39,34,35,33,32,38,36,37/E:(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;;;d10;s11;d6;s7;s1s6d7;s10d11;s12d13;d8s9;s14d15;;d21;s21;;;s17;;s2;s18;s19;s25s29;s22s24s28;s23s24s27;s20s30;s21s25;d23;d24;d25;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;/rC:.8674,4.5126,0;.8674,3.5126,0;-2.6057,10.5282,0;-1.7411,11.0307,0;-2.6086,9.5282,0;-.0001,6.0101,0;1.7349,6.0101,0;-.8706,10.5281,0;-1.7381,9.0256,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;-.0001,7.0153,0;1.7349,7.0153,0;.8674,5.5126,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;-.8646,9.523,0;.8674,7.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;-6.0649,-4.5136,0;2.6001,-.5012,0;.8674,2.5126,0;-2.5946,-2.5036,0;.0014,9.023,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,8.523,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;-.8675,1.5026,0;-3.0387,10.7782,0;-1.7418,11.5307,0;-3.042,9.2788,0;-.4327,5.7595,0;2.1676,5.7595,0;-.4383,10.7794,0;-1.7396,8.5256,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-.4338,7.264,0;2.1686,7.264,0;-5.8144,-4.9463,0;-6.3155,-4.0809,0;-6.4976,-4.7642,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;.2514,9.456,0;-.2486,8.59,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;1.3004,8.773,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5187633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187633.sdf