CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13634 (11409)

Formula C₁₃H₂₀N₄O₂

MW 264.33

InChIKey MRWQRJMESRRJJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.014

PSA 61.82

MR 76.074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.64338

PM7_Total_Energy_ev -3202.70933

PM7_Electronic_Energy_ev -22500.87778

PM7_Dipole_Debye 3.61828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 302.36

PM7_COSMO_Volue_cubic_ang 325.61

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.592279015784587

OPENEYE_Name 1-hexyl-3,7-dimethyl-purine-2,6-dione

SMILES c1nc2c(n1C)c(=O)n(c(=O)n2C)CCCCCC

Canonical_SMILES CCCCCCn1c(=O)c2n(C)cnc2n(c1=O)C

InChI 1/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3

InChI_3D 1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3

AuxInfo 1/0/N:6,7,8,9,10,11,12,13,1,2,3,4,5,14,15,16,17,18,19/rA:39nCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6;s9;s10;s11;s12;d1s3;s1s2s7;s3s5s8;s4s5s13;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/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;-5.2054,1.9795,0;-4.3379,1.482,0;-3.4704,.9845,0;-2.603,.4871,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-5.8241,2.9107,0;-6.3216,2.0432,0;-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;-4.9566,2.4132,0;-5.4541,1.5457,0;-4.0892,1.9157,0;-4.5866,1.0483,0;-3.2217,1.4183,0;-3.7192,.5508,0;-2.3542,.9208,0;-2.8517,.0533,0;-1.4867,.4233,0;-1.9842,-.4442,0;

Duplicates DB13634

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13634.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13634.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13634.sdf

Formula	C₁₃H₂₀N₄O₂
MW	264.33
InChIKey	MRWQRJMESRRJJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.014
PSA	61.82
MR	76.074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.64338
PM7_Total_Energy_ev	-3202.70933
PM7_Electronic_Energy_ev	-22500.87778
PM7_Dipole_Debye	3.61828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	302.36
PM7_COSMO_Volue_cubic_ang	325.61
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.592279015784587
OPENEYE_Name	1-hexyl-3,7-dimethyl-purine-2,6-dione
SMILES	c1nc2c(n1C)c(=O)n(c(=O)n2C)CCCCCC
Canonical_SMILES	CCCCCCn1c(=O)c2n(C)cnc2n(c1=O)C
InChI	1/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
InChI_3D	1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
AuxInfo	1/0/N:6,7,8,9,10,11,12,13,1,2,3,4,5,14,15,16,17,18,19/rA:39nCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6;s9;s10;s11;s12;d1s3;s1s2s7;s3s5s8;s4s5s13;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/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;-5.2054,1.9795,0;-4.3379,1.482,0;-3.4704,.9845,0;-2.603,.4871,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-5.8241,2.9107,0;-6.3216,2.0432,0;-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;-4.9566,2.4132,0;-5.4541,1.5457,0;-4.0892,1.9157,0;-4.5866,1.0483,0;-3.2217,1.4183,0;-3.7192,.5508,0;-2.3542,.9208,0;-2.8517,.0533,0;-1.4867,.4233,0;-1.9842,-.4442,0;
Duplicates	DB13634
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13634.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13634.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13634.sdf