CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196455 (2539243)

Formula C₂₆H₂₃ClN₄O₃

MW 474.95

InChIKey QBSAWJDRLUNHGD-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.23

logP 3.6861

PSA 88.89

MR 135.188

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.22393

PM7_Total_Energy_ev -5400.29446

PM7_Electronic_Energy_ev -49907.60109

PM7_Dipole_Debye 7.41453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 428.91

PM7_COSMO_Volue_cubic_ang 559.2

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.7489245429672926

OPENEYE_Name ~{N}-[6-chloro-1-[3-(1~{H}-indol-6-yl)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)c3ccc4cc[nH]c4c3

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2ccc3c(c2)[nH]cc3)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C26H23ClN4O3/c1-17-5-7-18(8-6-17)10-12-22(32)29-23-24(27)31(26(34)30(2)25(23)33)15-3-4-19-9-11-20-13-14-28-21(20)16-19/h5-9,11,13-14,16,28H,10,12,15H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C26H23ClN4O3/c1-17-5-7-18(8-6-17)10-12-22(32)29-23-24(27)31(26(34)30(2)25(23)33)15-3-4-19-9-11-20-13-14-28-21(20)16-19/h5-9,11,13-14,16,28H,10,12,15H2,1-2H3,(H,29,32)

AuxInfo 1/1/N:22,23,2,1,5,6,7,8,3,25,4,26,9,11,24,10,14,15,12,13,16,21,17,18,19,20,34,27,30,29,28,33,31,32/E:(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;;;d9;s1s3d10;s4s9;s5d6;s7d8;s10d13;;d17;s17;;;s14;;s2;s15;s21s25;s11s16;s18s20s24;s19s20s23;s17s21;d19;d20;d21;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;/rC:-.8675,1.5032,0;-1.735,2.0007,0;;.868,-.4978,0;-4.3753,10.5133,0;-6.1103,10.5058,0;-4.3709,9.5081,0;-6.1059,9.5006,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;-5.2449,11.007,0;-5.2362,8.9967,0;1.736,1.0058,0;-4.3507,4.5005,0;-3.4788,4.0005,0;-5.2138,3.9955,0;-4.3417,2.4955,0;-5.2232,5.9967,0;-5.2493,12.007,0;-6.0789,2.4942,0;-2.6025,2.4981,0;-5.2319,7.9967,0;-5.2276,6.9967,0;2.6938,1.3169,0;-3.47,2.9956,0;-5.2137,2.9955,0;-4.355,5.5004,0;-6.0813,4.493,0;-4.3417,1.4955,0;-6.0871,5.4929,0;-2.6157,4.5055,0;-.4327,-.2506,0;.8677,-.9978,0;-3.9437,10.7658,0;-6.544,10.7545,0;-3.9361,9.2613,0;-6.5386,9.25,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-5.7493,12.0049,0;-4.7493,12.0092,0;-5.2514,12.507,0;-5.8282,2.0615,0;-6.3296,2.9268,0;-6.5115,2.2435,0;-2.8512,2.0644,0;-2.3538,2.9319,0;-4.7319,7.9988,0;-5.7319,7.9945,0;-5.7275,6.9945,0;-4.7276,6.9988,0;2.8483,1.7924,0;-3.9231,5.7523,0;

Duplicates CHEMBL5196455

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196455.sdf

Formula	C₂₆H₂₃ClN₄O₃
MW	474.95
InChIKey	QBSAWJDRLUNHGD-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.23
logP	3.6861
PSA	88.89
MR	135.188
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.22393
PM7_Total_Energy_ev	-5400.29446
PM7_Electronic_Energy_ev	-49907.60109
PM7_Dipole_Debye	7.41453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	428.91
PM7_COSMO_Volue_cubic_ang	559.2
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.7489245429672926
OPENEYE_Name	~{N}-[6-chloro-1-[3-(1~{H}-indol-6-yl)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)c3ccc4cc[nH]c4c3
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2ccc3c(c2)[nH]cc3)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C26H23ClN4O3/c1-17-5-7-18(8-6-17)10-12-22(32)29-23-24(27)31(26(34)30(2)25(23)33)15-3-4-19-9-11-20-13-14-28-21(20)16-19/h5-9,11,13-14,16,28H,10,12,15H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C26H23ClN4O3/c1-17-5-7-18(8-6-17)10-12-22(32)29-23-24(27)31(26(34)30(2)25(23)33)15-3-4-19-9-11-20-13-14-28-21(20)16-19/h5-9,11,13-14,16,28H,10,12,15H2,1-2H3,(H,29,32)
AuxInfo	1/1/N:22,23,2,1,5,6,7,8,3,25,4,26,9,11,24,10,14,15,12,13,16,21,17,18,19,20,34,27,30,29,28,33,31,32/E:(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;;;d9;s1s3d10;s4s9;s5d6;s7d8;s10d13;;d17;s17;;;s14;;s2;s15;s21s25;s11s16;s18s20s24;s19s20s23;s17s21;d19;d20;d21;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;/rC:-.8675,1.5032,0;-1.735,2.0007,0;;.868,-.4978,0;-4.3753,10.5133,0;-6.1103,10.5058,0;-4.3709,9.5081,0;-6.1059,9.5006,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;-5.2449,11.007,0;-5.2362,8.9967,0;1.736,1.0058,0;-4.3507,4.5005,0;-3.4788,4.0005,0;-5.2138,3.9955,0;-4.3417,2.4955,0;-5.2232,5.9967,0;-5.2493,12.007,0;-6.0789,2.4942,0;-2.6025,2.4981,0;-5.2319,7.9967,0;-5.2276,6.9967,0;2.6938,1.3169,0;-3.47,2.9956,0;-5.2137,2.9955,0;-4.355,5.5004,0;-6.0813,4.493,0;-4.3417,1.4955,0;-6.0871,5.4929,0;-2.6157,4.5055,0;-.4327,-.2506,0;.8677,-.9978,0;-3.9437,10.7658,0;-6.544,10.7545,0;-3.9361,9.2613,0;-6.5386,9.25,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-5.7493,12.0049,0;-4.7493,12.0092,0;-5.2514,12.507,0;-5.8282,2.0615,0;-6.3296,2.9268,0;-6.5115,2.2435,0;-2.8512,2.0644,0;-2.3538,2.9319,0;-4.7319,7.9988,0;-5.7319,7.9945,0;-5.7275,6.9945,0;-4.7276,6.9988,0;2.8483,1.7924,0;-3.9231,5.7523,0;
Duplicates	CHEMBL5196455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196455.sdf