CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12666 (10444)

Formula C₂₃H₂₃N₅O₂

MW 401.47

InChIKey NBMBIEOUVBHEBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 2.8457

PSA 73.02

MR 116.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.01808

PM7_Total_Energy_ev -4656.09878

PM7_Electronic_Energy_ev -41455.13083

PM7_Dipole_Debye 2.7525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 398.63

PM7_COSMO_Volue_cubic_ang 491.76

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.9879676802507835

OPENEYE_Name ~{N}-benzyl-~{N}-ethyl-2-(7-methyl-8-oxo-2-phenyl-purin-9-yl)acetamide

SMILES c1ccc(cc1)c2ncc3c(n2)n(c(=O)n3C)CC(=O)N(Cc4ccccc4)CC

Canonical_SMILES CCN(C(=O)Cn1c2nc(ncc2n(c1=O)C)c1ccccc1)Cc1ccccc1

InChI 1/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3

InChI_3D 1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3

AuxInfo 1/0/N:19,20,23,2,1,5,6,3,4,9,10,7,8,11,21,22,13,12,14,18,16,15,17,24,25,26,28,27,30,29/E:(6,7)(8,9)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;s14;s12;;;;;s13;s18;s19;s11d16;d15s16;s14s17s20;s15s17s22;s18s21s23;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.473,-3.0226,0;4.661,-7.7506,0;-3.4773,-2.0225,0;-2.6077,-3.5239,0;5.3323,-7.0094,0;3.6822,-7.5455,0;-2.6075,-1.5187,0;-1.7378,-3.02,0;5.0217,-6.0534,0;3.3716,-6.5894,0;;-1.7333,-2.0149,0;4.0398,-5.8385,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4437,-3.7284,0;4.7602,-2.4502,0;2.1349,.7541,0;3.7308,-4.8875,0;2.1348,-2.7774,0;4.091,-3.1933,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.4219,-3.9364,0;3.4178,-1.0114,0;1.7746,-4.4716,0;-3.9056,-3.2732,0;4.8155,-8.2261,0;-3.911,-1.7738,0;-2.6077,-4.0239,0;5.8212,-7.1141,0;3.3482,-7.9175,0;-2.6096,-1.0187,0;-1.3052,-3.2707,0;5.3574,-5.6828,0;2.8823,-6.4869,0;0,.5,0;5.1318,-2.7848,0;4.3887,-2.1156,0;5.0948,-2.0786,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;4.2064,-4.733,0;3.2553,-5.042,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.7195,-2.8587,0;4.4626,-3.5279,0;

Duplicates DB12666

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12666.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12666.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12666.sdf

Formula	C₂₃H₂₃N₅O₂
MW	401.47
InChIKey	NBMBIEOUVBHEBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	2.8457
PSA	73.02
MR	116.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.01808
PM7_Total_Energy_ev	-4656.09878
PM7_Electronic_Energy_ev	-41455.13083
PM7_Dipole_Debye	2.7525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	398.63
PM7_COSMO_Volue_cubic_ang	491.76
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.9879676802507835
OPENEYE_Name	~{N}-benzyl-~{N}-ethyl-2-(7-methyl-8-oxo-2-phenyl-purin-9-yl)acetamide
SMILES	c1ccc(cc1)c2ncc3c(n2)n(c(=O)n3C)CC(=O)N(Cc4ccccc4)CC
Canonical_SMILES	CCN(C(=O)Cn1c2nc(ncc2n(c1=O)C)c1ccccc1)Cc1ccccc1
InChI	1/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
InChI_3D	1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
AuxInfo	1/0/N:19,20,23,2,1,5,6,3,4,9,10,7,8,11,21,22,13,12,14,18,16,15,17,24,25,26,28,27,30,29/E:(6,7)(8,9)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;s14;s12;;;;;s13;s18;s19;s11d16;d15s16;s14s17s20;s15s17s22;s18s21s23;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.473,-3.0226,0;4.661,-7.7506,0;-3.4773,-2.0225,0;-2.6077,-3.5239,0;5.3323,-7.0094,0;3.6822,-7.5455,0;-2.6075,-1.5187,0;-1.7378,-3.02,0;5.0217,-6.0534,0;3.3716,-6.5894,0;;-1.7333,-2.0149,0;4.0398,-5.8385,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4437,-3.7284,0;4.7602,-2.4502,0;2.1349,.7541,0;3.7308,-4.8875,0;2.1348,-2.7774,0;4.091,-3.1933,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.4219,-3.9364,0;3.4178,-1.0114,0;1.7746,-4.4716,0;-3.9056,-3.2732,0;4.8155,-8.2261,0;-3.911,-1.7738,0;-2.6077,-4.0239,0;5.8212,-7.1141,0;3.3482,-7.9175,0;-2.6096,-1.0187,0;-1.3052,-3.2707,0;5.3574,-5.6828,0;2.8823,-6.4869,0;0,.5,0;5.1318,-2.7848,0;4.3887,-2.1156,0;5.0948,-2.0786,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;4.2064,-4.733,0;3.2553,-5.042,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.7195,-2.8587,0;4.4626,-3.5279,0;
Duplicates	DB12666
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12666.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12666.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12666.sdf