CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12946_t1 (10710)

Formula C₁₆H₂₄N₄O₂

MW 304.39

InChIKey FFBDFADSZUINTG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.3639

PSA 72.68

MR 88.4457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.24011

PM7_Total_Energy_ev -3625.69298

PM7_Electronic_Energy_ev -29009.25302

PM7_Dipole_Debye 4.17521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 325.9

PM7_COSMO_Volue_cubic_ang 379.19

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.475367439574419

OPENEYE_Name 8-cyclopentyl-1,3-dipropyl-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)C3CCCC3)n(c(=O)n(c2=O)CCC)CCC

Canonical_SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1

InChI 1/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:11,12,13,14,6,7,8,9,15,16,10,1,3,2,4,5,17,18,19,20,21,22/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;;s11;s12;s13;s14;s1s3;s2d3;s2s5s15;s4s5s16;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;4.1678,-1.0114,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;

Duplicates DB12946_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t1.sdf

Formula	C₁₆H₂₄N₄O₂
MW	304.39
InChIKey	FFBDFADSZUINTG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.3639
PSA	72.68
MR	88.4457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.24011
PM7_Total_Energy_ev	-3625.69298
PM7_Electronic_Energy_ev	-29009.25302
PM7_Dipole_Debye	4.17521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	325.9
PM7_COSMO_Volue_cubic_ang	379.19
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.475367439574419
OPENEYE_Name	8-cyclopentyl-1,3-dipropyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)C3CCCC3)n(c(=O)n(c2=O)CCC)CCC
Canonical_SMILES	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1
InChI	1/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:11,12,13,14,6,7,8,9,15,16,10,1,3,2,4,5,17,18,19,20,21,22/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;;s11;s12;s13;s14;s1s3;s2d3;s2s5s15;s4s5s16;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;4.1678,-1.0114,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;
Duplicates	DB12946_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t1.sdf