CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197280 (2540143)

Formula C₁₈H₂₄N₆O₃

MW 372.43

InChIKey KOARLMNUBAZUHD-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.9347

PSA 118.13

MR 103.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.27344

PM7_Total_Energy_ev -4538.62041

PM7_Electronic_Energy_ev -38168.46037

PM7_Dipole_Debye 4.97944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 374.82

PM7_COSMO_Volue_cubic_ang 458.39

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.560913113818043

OPENEYE_Name ~{tert}-butyl (2~{S})-2-[[4-(4-acetamidoanilino)-1,3,5-triazin-2-yl]amino]propanoate

SMILES c1cc(ccc1Nc2ncnc(n2)NC(C(=O)OC(C)(C)C)C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)Nc1ncnc(n1)N[C@H](C(=O)OC(C)(C)C)C

InChI 1/C18H24N6O3/c1-11(15(26)27-18(3,4)5)21-16-19-10-20-17(24-16)23-14-8-6-13(7-9-14)22-12(2)25/h6-11H,1-5H3,(H,22,25)(H2,19,20,21,23,24)/f/h21-23H

InChI_3D 1S/C18H24N6O3/c1-11(15(26)27-18(3,4)5)21-16-19-10-20-17(24-16)23-14-8-6-13(7-9-14)22-12(2)25/h6-11H,1-5H3,(H,22,25)(H2,19,20,21,23,24)/t11-/m0/s1

AuxInfo 1/1/N:13,12,14,15,16,3,4,1,2,5,17,10,7,6,11,9,8,18,20,19,24,23,22,21,25,26,27/E:(3,4,5)(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;;;s10;;;;;s11s13;s14s15s16;d5s8;s5d9;d8s9;s6s8;s7s10;s9s17;d10;d11;s11s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s22;s23;s24;/rC:.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;;.0015,-3.0027,0;-1.7396,-4.0079,0;.8675,-1.5027,0;1.735,0,0;-2.6056,-5.5079,0;3.9696,.8594,0;-3.4716,-6.0079,0;4.3316,-.5077,0;5.9747,2.5856,0;6.3367,1.2185,0;4.6076,2.2236,0;3.467,-.0051,0;5.4721,1.721,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-2.6056,-4.5079,0;2.6025,.4974,0;-1.7396,-6.0079,0;3.4722,1.7269,0;4.9696,.8565,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;-.4337,.2487,0;-3.2216,-6.4409,0;-3.7216,-5.5749,0;-3.9046,-6.2579,0;4.0803,-.9399,0;4.5829,-.0754,0;4.7639,-.7589,0;5.5424,2.8369,0;6.407,2.3343,0;6.226,3.0179,0;6.588,1.6508,0;6.0854,.7862,0;6.769,.9672,0;4.3563,1.7913,0;4.8589,2.6559,0;4.1753,2.4749,0;3.2158,-.4374,0;1.3005,-2.7527,0;-3.0386,-4.2579,0;2.604,.9974,0;

Duplicates CHEMBL5197280

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197280.sdf

Formula	C₁₈H₂₄N₆O₃
MW	372.43
InChIKey	KOARLMNUBAZUHD-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.9347
PSA	118.13
MR	103.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.27344
PM7_Total_Energy_ev	-4538.62041
PM7_Electronic_Energy_ev	-38168.46037
PM7_Dipole_Debye	4.97944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	374.82
PM7_COSMO_Volue_cubic_ang	458.39
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.560913113818043
OPENEYE_Name	~{tert}-butyl (2~{S})-2-[[4-(4-acetamidoanilino)-1,3,5-triazin-2-yl]amino]propanoate
SMILES	c1cc(ccc1Nc2ncnc(n2)NC(C(=O)OC(C)(C)C)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)Nc1ncnc(n1)N[C@H](C(=O)OC(C)(C)C)C
InChI	1/C18H24N6O3/c1-11(15(26)27-18(3,4)5)21-16-19-10-20-17(24-16)23-14-8-6-13(7-9-14)22-12(2)25/h6-11H,1-5H3,(H,22,25)(H2,19,20,21,23,24)/f/h21-23H
InChI_3D	1S/C18H24N6O3/c1-11(15(26)27-18(3,4)5)21-16-19-10-20-17(24-16)23-14-8-6-13(7-9-14)22-12(2)25/h6-11H,1-5H3,(H,22,25)(H2,19,20,21,23,24)/t11-/m0/s1
AuxInfo	1/1/N:13,12,14,15,16,3,4,1,2,5,17,10,7,6,11,9,8,18,20,19,24,23,22,21,25,26,27/E:(3,4,5)(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;;;s10;;;;;s11s13;s14s15s16;d5s8;s5d9;d8s9;s6s8;s7s10;s9s17;d10;d11;s11s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s22;s23;s24;/rC:.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;;.0015,-3.0027,0;-1.7396,-4.0079,0;.8675,-1.5027,0;1.735,0,0;-2.6056,-5.5079,0;3.9696,.8594,0;-3.4716,-6.0079,0;4.3316,-.5077,0;5.9747,2.5856,0;6.3367,1.2185,0;4.6076,2.2236,0;3.467,-.0051,0;5.4721,1.721,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-2.6056,-4.5079,0;2.6025,.4974,0;-1.7396,-6.0079,0;3.4722,1.7269,0;4.9696,.8565,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;-.4337,.2487,0;-3.2216,-6.4409,0;-3.7216,-5.5749,0;-3.9046,-6.2579,0;4.0803,-.9399,0;4.5829,-.0754,0;4.7639,-.7589,0;5.5424,2.8369,0;6.407,2.3343,0;6.226,3.0179,0;6.588,1.6508,0;6.0854,.7862,0;6.769,.9672,0;4.3563,1.7913,0;4.8589,2.6559,0;4.1753,2.4749,0;3.2158,-.4374,0;1.3005,-2.7527,0;-3.0386,-4.2579,0;2.604,.9974,0;
Duplicates	CHEMBL5197280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197280.sdf