CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12406 (10167)

Formula C₁₃H₂₀N₄O₃

MW 280.33

InChIKey NSMXQKNUPPXBRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP -0.0152

PSA 82.05

MR 77.2358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.04288

PM7_Total_Energy_ev -3497.93561

PM7_Electronic_Energy_ev -25233.86428

PM7_Dipole_Debye 2.20856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 306.87

PM7_COSMO_Volue_cubic_ang 338.19

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.5033515434606013

OPENEYE_Name 1-[(5~{R})-5-hydroxyhexyl]-3,7-dimethyl-purine-2,6-dione

SMILES c1nc2c(n1C)c(=O)n(c(=O)n2C)CCCCC(C)O

Canonical_SMILES C[C@H](CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O

InChI 1/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3

InChI_3D 1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1

AuxInfo 1/0/N:6,7,8,9,10,11,12,1,13,2,3,4,5,14,15,16,17,20,18,19/rA:40cCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s9;s9;s10;s6s11;d1s3;s1s2s7;s3s5s8;s4s5s12;d4;d5;s13;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-6.0729,2.477,0;2.1349,.7541,0;-.0006,-3.0116,0;-3.4704,.9845,0;-2.603,.4871,0;-4.3379,1.482,0;-1.7355,-.0104,0;-5.2054,1.9795,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-4.7079,2.847,0;2.9178,-1.0115,0;-6.3216,2.0432,0;-5.8241,2.9107,0;-6.5066,2.7257,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-2.3542,.9208,0;-2.8517,.0533,0;-4.5866,1.0483,0;-4.0892,1.9157,0;-1.4867,.4233,0;-1.9842,-.4442,0;-5.4541,1.5457,0;-4.9592,3.2792,0;

Duplicates DB12406;DB15122

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12406.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12406.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12406.sdf

Formula	C₁₃H₂₀N₄O₃
MW	280.33
InChIKey	NSMXQKNUPPXBRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	-0.0152
PSA	82.05
MR	77.2358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.04288
PM7_Total_Energy_ev	-3497.93561
PM7_Electronic_Energy_ev	-25233.86428
PM7_Dipole_Debye	2.20856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	306.87
PM7_COSMO_Volue_cubic_ang	338.19
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.5033515434606013
OPENEYE_Name	1-[(5~{R})-5-hydroxyhexyl]-3,7-dimethyl-purine-2,6-dione
SMILES	c1nc2c(n1C)c(=O)n(c(=O)n2C)CCCCC(C)O
Canonical_SMILES	C[C@H](CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O
InChI	1/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3
InChI_3D	1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1
AuxInfo	1/0/N:6,7,8,9,10,11,12,1,13,2,3,4,5,14,15,16,17,20,18,19/rA:40cCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s9;s9;s10;s6s11;d1s3;s1s2s7;s3s5s8;s4s5s12;d4;d5;s13;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-6.0729,2.477,0;2.1349,.7541,0;-.0006,-3.0116,0;-3.4704,.9845,0;-2.603,.4871,0;-4.3379,1.482,0;-1.7355,-.0104,0;-5.2054,1.9795,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-4.7079,2.847,0;2.9178,-1.0115,0;-6.3216,2.0432,0;-5.8241,2.9107,0;-6.5066,2.7257,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-2.3542,.9208,0;-2.8517,.0533,0;-4.5866,1.0483,0;-4.0892,1.9157,0;-1.4867,.4233,0;-1.9842,-.4442,0;-5.4541,1.5457,0;-4.9592,3.2792,0;
Duplicates	DB12406;DB15122
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12406.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12406.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12406.sdf