CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192047 (2534402)

Formula C₃₀H₂₆N₄O₃

MW 490.56

InChIKey LLWADQIEAQTMON-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.3165

PSA 93.21

MR 142.826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.75433

PM7_Total_Energy_ev -5664.19925

PM7_Electronic_Energy_ev -48338.09349

PM7_Dipole_Debye 9.07878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 542.91

PM7_COSMO_Volue_cubic_ang 584.28

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.1297505286110745

OPENEYE_Name ~{N}-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide

SMILES C(#CC(=O)Nc1ccc(c(c1)CNC(=O)c2ccc(cc2)c3ncccn3)OCCC)c4ccccc4

Canonical_SMILES CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)c1ncccn1)NC(=O)C#Cc1ccccc1

InChI 1/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)/f/h33-34H

InChI_3D 1S/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)

AuxInfo 1/1/N:27,29,3,4,5,14,6,7,1,8,9,10,11,12,13,2,16,17,30,15,28,18,19,20,21,22,23,25,24,26,31,32,34,33,35,36,37/E:(4,5)(7,8)(10,11)(12,13)(17,18)(31,32)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;;d12;;;d14;s14;s1d6s7;s8d9;s10d11;s15;s12d15;s13d21;s19;s2;s20;;s21;s27;s29;s16d24;d17s24;s22s25;s26s28;d25;d26;s23s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:6.9527,9.9979,0;6.9527,8.9979,0;6.9525,13.0083,0;7.82,12.5109,0;6.085,12.5108,0;7.8201,11.5057,0;6.0851,11.5056,0;2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;8.6865,6.0005,0;8.6865,4.9953,0;;6.9515,6.0004,0;0,1.0051,0;.8674,-.4976,0;6.9526,10.9979,0;2.6023,1.5026,0;4.3462,2.5028,0;6.9515,4.9952,0;7.8189,6.498,0;7.819,4.4876,0;1.7348,1.0051,0;6.9528,7.9979,0;5.2137,3.0003,0;10.4173,1.9878,0;6.084,4.4977,0;9.5512,2.4877,0;8.6852,2.9876,0;.8674,1.5126,0;1.7348,0,0;7.8189,7.498,0;5.2166,4.0002,0;6.0868,7.4979,0;6.0783,2.4978,0;7.8191,3.4876,0;6.9525,13.5083,0;8.2527,12.7615,0;5.6524,12.7614,0;8.2539,11.257,0;5.6514,11.2568,0;2.1696,2.7532,0;3.4632,.4976,0;3.4742,3.5027,0;4.7689,1.2451,0;9.1191,6.2512,0;9.1203,4.7467,0;-.4327,-.2506,0;6.5188,6.251,0;-.4337,1.2538,0;.8674,-.9976,0;10.6672,2.4208,0;10.1673,1.5547,0;10.8503,1.7378,0;6.3328,4.064,0;5.8353,4.9315,0;9.3012,2.0547,0;9.8012,2.9207,0;8.4352,2.5546,0;8.9351,3.4207,0;8.2519,7.748,0;4.7843,4.2515,0;

Duplicates CHEMBL5192047

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192047.sdf

Formula	C₃₀H₂₆N₄O₃
MW	490.56
InChIKey	LLWADQIEAQTMON-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.3165
PSA	93.21
MR	142.826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.75433
PM7_Total_Energy_ev	-5664.19925
PM7_Electronic_Energy_ev	-48338.09349
PM7_Dipole_Debye	9.07878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	542.91
PM7_COSMO_Volue_cubic_ang	584.28
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.1297505286110745
OPENEYE_Name	~{N}-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide
SMILES	C(#CC(=O)Nc1ccc(c(c1)CNC(=O)c2ccc(cc2)c3ncccn3)OCCC)c4ccccc4
Canonical_SMILES	CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)c1ncccn1)NC(=O)C#Cc1ccccc1
InChI	1/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)/f/h33-34H
InChI_3D	1S/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)
AuxInfo	1/1/N:27,29,3,4,5,14,6,7,1,8,9,10,11,12,13,2,16,17,30,15,28,18,19,20,21,22,23,25,24,26,31,32,34,33,35,36,37/E:(4,5)(7,8)(10,11)(12,13)(17,18)(31,32)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;;d12;;;d14;s14;s1d6s7;s8d9;s10d11;s15;s12d15;s13d21;s19;s2;s20;;s21;s27;s29;s16d24;d17s24;s22s25;s26s28;d25;d26;s23s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:6.9527,9.9979,0;6.9527,8.9979,0;6.9525,13.0083,0;7.82,12.5109,0;6.085,12.5108,0;7.8201,11.5057,0;6.0851,11.5056,0;2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;8.6865,6.0005,0;8.6865,4.9953,0;;6.9515,6.0004,0;0,1.0051,0;.8674,-.4976,0;6.9526,10.9979,0;2.6023,1.5026,0;4.3462,2.5028,0;6.9515,4.9952,0;7.8189,6.498,0;7.819,4.4876,0;1.7348,1.0051,0;6.9528,7.9979,0;5.2137,3.0003,0;10.4173,1.9878,0;6.084,4.4977,0;9.5512,2.4877,0;8.6852,2.9876,0;.8674,1.5126,0;1.7348,0,0;7.8189,7.498,0;5.2166,4.0002,0;6.0868,7.4979,0;6.0783,2.4978,0;7.8191,3.4876,0;6.9525,13.5083,0;8.2527,12.7615,0;5.6524,12.7614,0;8.2539,11.257,0;5.6514,11.2568,0;2.1696,2.7532,0;3.4632,.4976,0;3.4742,3.5027,0;4.7689,1.2451,0;9.1191,6.2512,0;9.1203,4.7467,0;-.4327,-.2506,0;6.5188,6.251,0;-.4337,1.2538,0;.8674,-.9976,0;10.6672,2.4208,0;10.1673,1.5547,0;10.8503,1.7378,0;6.3328,4.064,0;5.8353,4.9315,0;9.3012,2.0547,0;9.8012,2.9207,0;8.4352,2.5546,0;8.9351,3.4207,0;8.2519,7.748,0;4.7843,4.2515,0;
Duplicates	CHEMBL5192047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192047.sdf