CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12187 (9929)

Formula C₁₆H₂₀N₆O₃

MW 344.37

InChIKey ZBBZROWQLKCFQK-HWHDIUAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 1.2897

PSA 128.18

MR 91.3029

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.57619

PM7_Total_Energy_ev -4236.34449

PM7_Electronic_Energy_ev -32921.54792

PM7_Dipole_Debye 2.76291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 352.2

PM7_COSMO_Volue_cubic_ang 394.85

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.2065

PM7_Electronigativity_ev 4.2065

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.093297320477937

OPENEYE_Name [(1~{S},4~{R})-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate

SMILES c1nc2c(n1C3C=CC(C3)COC(=O)CO)nc(nc2NC4CC4)N

Canonical_SMILES OCC(=O)OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1

InChI 1/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/f/h19H,17H2

InChI_3D 1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1

AuxInfo 1/1/N:6,9,10,7,11,15,16,1,12,14,13,8,2,4,3,5,21,17,22,19,18,20,24,23,25/E:(2,3)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;;;s9;;s6s11;s7s11;s9s10;s8;s12;d1s2;s3d5;d4s5;s1s3s13;s5;s4s14;d8;s15;s8s16;s1;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s21;s21;s22;s24;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.0521,-3.9792,0;1.1562,-2.9833,0;1.0879,-7.6349,0;-.524,2.4417,0;-1.5089,2.2684,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;-.866,1.5,0;.587,-8.5003,0;1.0898,-5.9028,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;2.0879,-7.6359,0;.0861,-9.3658,0;.5889,-6.7683,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;-1.1877,1.1172,0;1.0198,-8.7508,0;.1543,-8.2499,0;1.5225,-6.1533,0;.657,-5.6523,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.433,1.25,0;.3356,-9.7991,0;

Duplicates DB12187

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12187.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12187.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12187.sdf

Formula	C₁₆H₂₀N₆O₃
MW	344.37
InChIKey	ZBBZROWQLKCFQK-HWHDIUAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	1.2897
PSA	128.18
MR	91.3029
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.57619
PM7_Total_Energy_ev	-4236.34449
PM7_Electronic_Energy_ev	-32921.54792
PM7_Dipole_Debye	2.76291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	352.2
PM7_COSMO_Volue_cubic_ang	394.85
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.2065
PM7_Electronigativity_ev	4.2065
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.093297320477937
OPENEYE_Name	[(1~{S},4~{R})-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate
SMILES	c1nc2c(n1C3C=CC(C3)COC(=O)CO)nc(nc2NC4CC4)N
Canonical_SMILES	OCC(=O)OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1
InChI	1/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/f/h19H,17H2
InChI_3D	1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1
AuxInfo	1/1/N:6,9,10,7,11,15,16,1,12,14,13,8,2,4,3,5,21,17,22,19,18,20,24,23,25/E:(2,3)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;;;s9;;s6s11;s7s11;s9s10;s8;s12;d1s2;s3d5;d4s5;s1s3s13;s5;s4s14;d8;s15;s8s16;s1;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s21;s21;s22;s24;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.0521,-3.9792,0;1.1562,-2.9833,0;1.0879,-7.6349,0;-.524,2.4417,0;-1.5089,2.2684,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;-.866,1.5,0;.587,-8.5003,0;1.0898,-5.9028,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;2.0879,-7.6359,0;.0861,-9.3658,0;.5889,-6.7683,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;-1.1877,1.1172,0;1.0198,-8.7508,0;.1543,-8.2499,0;1.5225,-6.1533,0;.657,-5.6523,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.433,1.25,0;.3356,-9.7991,0;
Duplicates	DB12187
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12187.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12187.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12187.sdf