CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190862 (2533123)

Formula C₂₃H₂₈N₈O₂

MW 448.53

InChIKey OGPWGAHCLYSFBK-VHQWDMRRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.7608

PSA 138.16

MR 126.757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.77561

PM7_Total_Energy_ev -5283.07269

PM7_Electronic_Energy_ev -47972.9556

PM7_Dipole_Debye 3.17267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 475.01

PM7_COSMO_Volue_cubic_ang 550.96

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 2.1991786511835643

OPENEYE_Name 2-[[4-(2-acetamidoethylamino)-6-(dibenzylamino)-1,3,5-triazin-2-yl]amino]acetamide

SMILES c1ccc(cc1)CN(c2nc(nc(n2)NCCNC(=O)C)NCC(=O)N)Cc3ccccc3

Canonical_SMILES NC(=O)CNc1nc(NCCNC(=O)C)nc(n1)N(Cc1ccccc1)Cc1ccccc1

InChI 1/C23H28N8O2/c1-17(32)25-12-13-26-21-28-22(27-14-20(24)33)30-23(29-21)31(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3,(H2,24,33)(H,25,32)(H2,26,27,28,29,30)/f/h25-27H,24H2

InChI_3D 1S/C23H28N8O2/c1-17(32)25-12-13-26-21-28-22(27-14-20(24)33)30-23(29-21)31(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3,(H2,24,33)(H,25,32)(H2,26,27,28,29,30)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,10,23,22,21,19,20,16,11,12,17,14,13,15,27,30,29,28,24,26,25,31,32,33/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s11;s12;s17;;s22;d13s14;s13d15;d14s15;s17;s13s21;s14s22;s16s23;s15s19s20;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;s28;s29;s30;/rC:2.6143,4.5078,0;6.0697,-1.518,0;3.4804,4.0078,0;1.7454,4.0129,0;5.2036,-2.018,0;6.0755,-.518,0;3.4774,3.0026,0;1.7424,3.0077,0;4.3346,-1.5128,0;5.2065,-.0128,0;2.6084,2.4974,0;4.3316,-.5077,0;;.8675,-1.5027,0;1.735,0,0;3.4656,-5.0027,0;-.8734,2.4974,0;4.3316,-5.5027,0;2.6054,1.4974,0;3.467,-.0051,0;-.8704,1.4974,0;1.7335,-3.0027,0;2.5996,-3.5027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.7409,2.9949,0;-.8675,.4974,0;.8675,-2.5027,0;3.4656,-4.0027,0;2.6025,.4974,0;2.5996,-5.5027,0;-.0089,3,0;2.6158,5.0078,0;6.5019,-1.7693,0;3.9137,4.2571,0;1.3135,4.2648,0;5.2028,-2.518,0;6.5096,-.2699,0;3.9104,2.7526,0;1.3079,2.7603,0;3.9015,-1.7628,0;5.2094,.4872,0;4.0816,-5.9357,0;4.5816,-5.0697,0;4.7646,-5.7527,0;3.1054,1.496,0;2.1054,1.4989,0;3.2158,-.4374,0;3.7183,.4272,0;-1.3704,1.496,0;-.3704,1.4989,0;1.4835,-3.4357,0;1.9835,-2.5697,0;2.3496,-3.9357,0;2.8496,-3.0697,0;-2.1732,2.7436,0;-1.7424,3.4949,0;-1.2998,.2462,0;.4345,-2.7527,0;3.8986,-3.7527,0;

Duplicates CHEMBL5190862

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190862.sdf

Formula	C₂₃H₂₈N₈O₂
MW	448.53
InChIKey	OGPWGAHCLYSFBK-VHQWDMRRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.7608
PSA	138.16
MR	126.757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.77561
PM7_Total_Energy_ev	-5283.07269
PM7_Electronic_Energy_ev	-47972.9556
PM7_Dipole_Debye	3.17267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	475.01
PM7_COSMO_Volue_cubic_ang	550.96
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	2.1991786511835643
OPENEYE_Name	2-[[4-(2-acetamidoethylamino)-6-(dibenzylamino)-1,3,5-triazin-2-yl]amino]acetamide
SMILES	c1ccc(cc1)CN(c2nc(nc(n2)NCCNC(=O)C)NCC(=O)N)Cc3ccccc3
Canonical_SMILES	NC(=O)CNc1nc(NCCNC(=O)C)nc(n1)N(Cc1ccccc1)Cc1ccccc1
InChI	1/C23H28N8O2/c1-17(32)25-12-13-26-21-28-22(27-14-20(24)33)30-23(29-21)31(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3,(H2,24,33)(H,25,32)(H2,26,27,28,29,30)/f/h25-27H,24H2
InChI_3D	1S/C23H28N8O2/c1-17(32)25-12-13-26-21-28-22(27-14-20(24)33)30-23(29-21)31(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3,(H2,24,33)(H,25,32)(H2,26,27,28,29,30)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,10,23,22,21,19,20,16,11,12,17,14,13,15,27,30,29,28,24,26,25,31,32,33/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s11;s12;s17;;s22;d13s14;s13d15;d14s15;s17;s13s21;s14s22;s16s23;s15s19s20;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;s28;s29;s30;/rC:2.6143,4.5078,0;6.0697,-1.518,0;3.4804,4.0078,0;1.7454,4.0129,0;5.2036,-2.018,0;6.0755,-.518,0;3.4774,3.0026,0;1.7424,3.0077,0;4.3346,-1.5128,0;5.2065,-.0128,0;2.6084,2.4974,0;4.3316,-.5077,0;;.8675,-1.5027,0;1.735,0,0;3.4656,-5.0027,0;-.8734,2.4974,0;4.3316,-5.5027,0;2.6054,1.4974,0;3.467,-.0051,0;-.8704,1.4974,0;1.7335,-3.0027,0;2.5996,-3.5027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.7409,2.9949,0;-.8675,.4974,0;.8675,-2.5027,0;3.4656,-4.0027,0;2.6025,.4974,0;2.5996,-5.5027,0;-.0089,3,0;2.6158,5.0078,0;6.5019,-1.7693,0;3.9137,4.2571,0;1.3135,4.2648,0;5.2028,-2.518,0;6.5096,-.2699,0;3.9104,2.7526,0;1.3079,2.7603,0;3.9015,-1.7628,0;5.2094,.4872,0;4.0816,-5.9357,0;4.5816,-5.0697,0;4.7646,-5.7527,0;3.1054,1.496,0;2.1054,1.4989,0;3.2158,-.4374,0;3.7183,.4272,0;-1.3704,1.496,0;-.3704,1.4989,0;1.4835,-3.4357,0;1.9835,-2.5697,0;2.3496,-3.9357,0;2.8496,-3.0697,0;-2.1732,2.7436,0;-1.7424,3.4949,0;-1.2998,.2462,0;.4345,-2.7527,0;3.8986,-3.7527,0;
Duplicates	CHEMBL5190862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190862.sdf