CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186353 (2528206)

Formula C₃₁H₂₇ClN₄O₄

MW 555.03

InChIKey SWFWJESXGAZEDS-UBXIPSODNA-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 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 4.5301

PSA 102.2

MR 157.546

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.95758

PM7_Total_Energy_ev -6364.06993

PM7_Electronic_Energy_ev -63310.37767

PM7_Dipole_Debye 3.45909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 502.59

PM7_COSMO_Volue_cubic_ang 663.3

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.874379446640316

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

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3cccc(c3)NC(=O)c4ccccc4

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)NC(=O)c2ccccc2)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C31H27ClN4O4/c1-21-13-15-22(16-14-21)17-18-26(37)34-27-28(32)36(31(40)35(2)30(27)39)19-7-9-23-8-6-12-25(20-23)33-29(38)24-10-4-3-5-11-24/h3-6,8,10-16,20H,17-19H2,1-2H3,(H,33,38)(H,34,37)/f/h33-34H

InChI_3D 1S/C31H27ClN4O4/c1-21-13-15-22(16-14-21)17-18-26(37)34-27-28(32)36(31(40)35(2)30(27)39)19-7-9-23-8-6-12-25(20-23)33-29(38)24-10-4-3-5-11-24/h3-6,8,10-16,20H,17-19H2,1-2H3,(H,33,38)(H,34,37)

AuxInfo 1/1/N:27,28,3,4,5,6,2,7,1,8,9,14,10,11,12,13,30,31,29,15,18,19,16,17,20,26,21,22,25,23,24,40,34,35,33,32,39,38,36,37/E:(4,5)(10,11)(13,14)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;;;d10;s11;s6;;s1s7d15;d8s9;s10d11;s12d13;d14s15;;d21;s21;;s17;;s18;;s2;s19;s26s30;s22s24s29;s23s24s28;s20s25;s21s26;d23;d24;d25;d26;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;/rC:.8674,4.5126,0;.8674,3.5126,0;5.2104,10.0318,0;5.2148,9.0318,0;4.3451,10.5331,0;-.0023,7.0139,0;.0021,6.0139,0;4.345,8.5279,0;3.4753,10.0292,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;3.4708,9.0241,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;1.7417,7.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6055,8.5229,0;-.864,-1.5012,0;-6.0649,-4.5136,0;2.6001,-.5012,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;2.607,7.5229,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7388,9.0216,0;.0028,-2,0;-.8675,1.5026,0;5.6431,10.2825,0;5.6485,8.7831,0;4.3451,11.0331,0;-.436,7.2626,0;-.4306,5.7632,0;4.3472,8.028,0;3.0427,10.2799,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;.8653,8.0178,0;2.1698,5.7658,0;-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;-1.4787,-2.4351,0;-1.9799,-1.5697,0;3.0403,7.2735,0;-1.2987,-.2518,0;

Duplicates CHEMBL5186353

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186353.sdf

Formula	C₃₁H₂₇ClN₄O₄
MW	555.03
InChIKey	SWFWJESXGAZEDS-UBXIPSODNA-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	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	4.5301
PSA	102.2
MR	157.546
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.95758
PM7_Total_Energy_ev	-6364.06993
PM7_Electronic_Energy_ev	-63310.37767
PM7_Dipole_Debye	3.45909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	502.59
PM7_COSMO_Volue_cubic_ang	663.3
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.874379446640316
OPENEYE_Name	~{N}-[3-[3-[6-chloro-3-methyl-2,4-dioxo-5-[3-(p-tolyl)propanoylamino]pyrimidin-1-yl]prop-1-ynyl]phenyl]benzamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3cccc(c3)NC(=O)c4ccccc4
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)NC(=O)c2ccccc2)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C31H27ClN4O4/c1-21-13-15-22(16-14-21)17-18-26(37)34-27-28(32)36(31(40)35(2)30(27)39)19-7-9-23-8-6-12-25(20-23)33-29(38)24-10-4-3-5-11-24/h3-6,8,10-16,20H,17-19H2,1-2H3,(H,33,38)(H,34,37)/f/h33-34H
InChI_3D	1S/C31H27ClN4O4/c1-21-13-15-22(16-14-21)17-18-26(37)34-27-28(32)36(31(40)35(2)30(27)39)19-7-9-23-8-6-12-25(20-23)33-29(38)24-10-4-3-5-11-24/h3-6,8,10-16,20H,17-19H2,1-2H3,(H,33,38)(H,34,37)
AuxInfo	1/1/N:27,28,3,4,5,6,2,7,1,8,9,14,10,11,12,13,30,31,29,15,18,19,16,17,20,26,21,22,25,23,24,40,34,35,33,32,39,38,36,37/E:(4,5)(10,11)(13,14)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;;;d10;s11;s6;;s1s7d15;d8s9;s10d11;s12d13;d14s15;;d21;s21;;s17;;s18;;s2;s19;s26s30;s22s24s29;s23s24s28;s20s25;s21s26;d23;d24;d25;d26;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;/rC:.8674,4.5126,0;.8674,3.5126,0;5.2104,10.0318,0;5.2148,9.0318,0;4.3451,10.5331,0;-.0023,7.0139,0;.0021,6.0139,0;4.345,8.5279,0;3.4753,10.0292,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;3.4708,9.0241,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;1.7417,7.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6055,8.5229,0;-.864,-1.5012,0;-6.0649,-4.5136,0;2.6001,-.5012,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;2.607,7.5229,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7388,9.0216,0;.0028,-2,0;-.8675,1.5026,0;5.6431,10.2825,0;5.6485,8.7831,0;4.3451,11.0331,0;-.436,7.2626,0;-.4306,5.7632,0;4.3472,8.028,0;3.0427,10.2799,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;.8653,8.0178,0;2.1698,5.7658,0;-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;-1.4787,-2.4351,0;-1.9799,-1.5697,0;3.0403,7.2735,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5186353
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186353.sdf