CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102198_t1 (2358)

Formula C₂₆H₂₇N₅O₄

MW 473.53

InChIKey OVCODSWXQVCIHO-IYGFCSSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.2627

PSA 124.26

MR 140.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.10128

PM7_Total_Energy_ev -5669.77967

PM7_Electronic_Energy_ev -48603.20155

PM7_Dipole_Debye 5.90478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.927

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 495.26

PM7_COSMO_Volue_cubic_ang 557.48

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 7.927

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 2.5348130760764893

OPENEYE_Name ~{N}-[5-[3-(4-benzoylphenyl)propanoyl]-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-2-methyl-propanamide

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)CCC(=O)N3c4c(nc([nH]c4=O)NC(=O)C(C)C)NCC3

Canonical_SMILES CC(C(=O)Nc1nc2NCCN(c2c(=O)[nH]1)C(=O)CCc1ccc(cc1)C(=O)c1ccccc1)C

InChI 1/C26H27N5O4/c1-16(2)24(34)29-26-28-23-21(25(35)30-26)31(15-14-27-23)20(32)13-10-17-8-11-19(12-9-17)22(33)18-6-4-3-5-7-18/h3-9,11-12,16H,10,13-15H2,1-2H3,(H3,27,28,29,30,34,35)/f/h27,29-30H

InChI_3D 1S/C26H27N5O4/c1-16(2)24(34)29-26-28-23-21(25(35)30-26)31(15-14-27-23)20(32)13-10-17-8-11-19(12-9-17)22(33)18-6-4-3-5-7-18/h3-9,11-12,16H,10,13-15H2,1-2H3,(H3,27,28,29,30,34,35)

AuxInfo 1/1/N:22,23,1,2,3,4,5,8,9,24,6,7,25,20,21,26,12,10,11,18,13,17,14,19,15,16,29,27,31,28,30,33,32,34,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s13;;s10s11;;;;s20;;;s12;s18s24;s19s22s23;s14d16;s15s16;s14s20;s13s18s21;s16s19;d17;d18;d19;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s29;s31;/rC:-7.5945,-2.6201,0;-6.7298,-2.1178,0;-7.5978,-3.6201,0;-5.8594,-2.6207,0;-6.7274,-4.123,0;-3.4749,-3.0016,0;-2.6079,-4.5044,0;-2.6043,-2.4993,0;-1.7372,-4.0021,0;-5.8538,-3.6258,0;-3.4724,-4.0016,0;-1.731,-2.997,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.3386,-4.5013,0;.8676,-1.4978,0;4.3391,2.5081,0;0,1.0057,0;;5.7052,2.1425,0;4.7048,3.8743,0;-.8648,-2.4972,0;.0014,-1.9975,0;5.205,3.0084,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;-4.3389,-5.5013,0;1.7334,-1.9981,0;3.473,3.0079,0;2.6037,-1.4989,0;-8.0275,-2.3699,0;-6.7304,-1.6178,0;-8.0312,-3.8693,0;-5.4271,-2.3696,0;-6.729,-4.623,0;-3.9082,-2.7521,0;-2.6088,-5.0044,0;-2.6056,-1.9993,0;-1.305,-4.2535,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-.4925,.0864,0;5.2723,1.8924,0;6.1382,2.3926,0;5.9554,1.7095,0;5.1377,4.1244,0;4.4547,4.3072,0;4.2718,3.6241,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;.2513,-2.4306,0;-.2485,-1.5644,0;5.638,3.2585,0;3.9078,-.2479,0;.8679,2.0135,0;4.7725,1.2583,0;

Duplicates CHEMBL102198_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102198_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102198_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102198_t1.sdf

Formula	C₂₆H₂₇N₅O₄
MW	473.53
InChIKey	OVCODSWXQVCIHO-IYGFCSSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.2627
PSA	124.26
MR	140.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.10128
PM7_Total_Energy_ev	-5669.77967
PM7_Electronic_Energy_ev	-48603.20155
PM7_Dipole_Debye	5.90478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.927
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	495.26
PM7_COSMO_Volue_cubic_ang	557.48
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	7.927
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	2.5348130760764893
OPENEYE_Name	~{N}-[5-[3-(4-benzoylphenyl)propanoyl]-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-2-methyl-propanamide
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)CCC(=O)N3c4c(nc([nH]c4=O)NC(=O)C(C)C)NCC3
Canonical_SMILES	CC(C(=O)Nc1nc2NCCN(c2c(=O)[nH]1)C(=O)CCc1ccc(cc1)C(=O)c1ccccc1)C
InChI	1/C26H27N5O4/c1-16(2)24(34)29-26-28-23-21(25(35)30-26)31(15-14-27-23)20(32)13-10-17-8-11-19(12-9-17)22(33)18-6-4-3-5-7-18/h3-9,11-12,16H,10,13-15H2,1-2H3,(H3,27,28,29,30,34,35)/f/h27,29-30H
InChI_3D	1S/C26H27N5O4/c1-16(2)24(34)29-26-28-23-21(25(35)30-26)31(15-14-27-23)20(32)13-10-17-8-11-19(12-9-17)22(33)18-6-4-3-5-7-18/h3-9,11-12,16H,10,13-15H2,1-2H3,(H3,27,28,29,30,34,35)
AuxInfo	1/1/N:22,23,1,2,3,4,5,8,9,24,6,7,25,20,21,26,12,10,11,18,13,17,14,19,15,16,29,27,31,28,30,33,32,34,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s13;;s10s11;;;;s20;;;s12;s18s24;s19s22s23;s14d16;s15s16;s14s20;s13s18s21;s16s19;d17;d18;d19;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s29;s31;/rC:-7.5945,-2.6201,0;-6.7298,-2.1178,0;-7.5978,-3.6201,0;-5.8594,-2.6207,0;-6.7274,-4.123,0;-3.4749,-3.0016,0;-2.6079,-4.5044,0;-2.6043,-2.4993,0;-1.7372,-4.0021,0;-5.8538,-3.6258,0;-3.4724,-4.0016,0;-1.731,-2.997,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.3386,-4.5013,0;.8676,-1.4978,0;4.3391,2.5081,0;0,1.0057,0;;5.7052,2.1425,0;4.7048,3.8743,0;-.8648,-2.4972,0;.0014,-1.9975,0;5.205,3.0084,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;-4.3389,-5.5013,0;1.7334,-1.9981,0;3.473,3.0079,0;2.6037,-1.4989,0;-8.0275,-2.3699,0;-6.7304,-1.6178,0;-8.0312,-3.8693,0;-5.4271,-2.3696,0;-6.729,-4.623,0;-3.9082,-2.7521,0;-2.6088,-5.0044,0;-2.6056,-1.9993,0;-1.305,-4.2535,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-.4925,.0864,0;5.2723,1.8924,0;6.1382,2.3926,0;5.9554,1.7095,0;5.1377,4.1244,0;4.4547,4.3072,0;4.2718,3.6241,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;.2513,-2.4306,0;-.2485,-1.5644,0;5.638,3.2585,0;3.9078,-.2479,0;.8679,2.0135,0;4.7725,1.2583,0;
Duplicates	CHEMBL102198_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102198_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102198_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102198_t1.sdf