CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12946_t0 (10709)

Formula C₁₆H₂₄N₄O₂

MW 304.39

InChIKey FFBDFADSZUINTG-GPQMBLKYNA-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 -68.26306

PM7_Total_Energy_ev -3625.38995

PM7_Electronic_Energy_ev -28962.20684

PM7_Dipole_Debye 7.21079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 326.8

PM7_COSMO_Volue_cubic_ang 379.16

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.2465135316484006

OPENEYE_Name 8-cyclopentyl-1,3-dipropyl-9~{H}-purine-2,6-dione

SMILES c12c([nH]c(n1)C3CCCC3)n(c(=O)n(c2=O)CCC)CCC

Canonical_SMILES CCCn1c2[nH]c(nc2c(=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/h18H

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;s1d3;s2s3;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;s18;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9763,.3897,0;5.6478,-.3535,0;4.0612,-.0171,0;5.1454,-1.2233,0;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;5.3805,.684,0;4.7262,.8227,0;6.0524,-.6472,0;5.9819,.0184,0;3.9065,.4584,0;3.5722,-.1216,0;4.9895,-1.6984,0;5.6018,-1.4273,0;4.1146,-1.5086,0;.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,-2.3018,0;

Duplicates DB12946_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t0.sdf

Formula	C₁₆H₂₄N₄O₂
MW	304.39
InChIKey	FFBDFADSZUINTG-GPQMBLKYNA-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	-68.26306
PM7_Total_Energy_ev	-3625.38995
PM7_Electronic_Energy_ev	-28962.20684
PM7_Dipole_Debye	7.21079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	326.8
PM7_COSMO_Volue_cubic_ang	379.16
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.2465135316484006
OPENEYE_Name	8-cyclopentyl-1,3-dipropyl-9~{H}-purine-2,6-dione
SMILES	c12c([nH]c(n1)C3CCCC3)n(c(=O)n(c2=O)CCC)CCC
Canonical_SMILES	CCCn1c2[nH]c(nc2c(=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/h18H
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;s1d3;s2s3;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;s18;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9763,.3897,0;5.6478,-.3535,0;4.0612,-.0171,0;5.1454,-1.2233,0;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;5.3805,.684,0;4.7262,.8227,0;6.0524,-.6472,0;5.9819,.0184,0;3.9065,.4584,0;3.5722,-.1216,0;4.9895,-1.6984,0;5.6018,-1.4273,0;4.1146,-1.5086,0;.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,-2.3018,0;
Duplicates	DB12946_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12946_t0.sdf