CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177777 (94036)

Formula C₁₃H₁₇N₅O₂

MW 275.31

InChIKey KSPYMJJKQMWWNB-NLMIROKBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.8697

PSA 98.7

MR 76.1561

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.85348

PM7_Total_Energy_ev -3346.14998

PM7_Electronic_Energy_ev -24288.11761

PM7_Dipole_Debye 5.29086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 291.06

PM7_COSMO_Volue_cubic_ang 324.1

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.3114208001871783

OPENEYE_Name 8-amino-1,3-bis(cyclopropylmethyl)-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)N)n(c(=O)n(c2=O)CC3CC3)CC4CC4

Canonical_SMILES Nc1[nH]c2c(n1)n(CC1CC1)c(=O)n(c2=O)CC1CC1

InChI 1/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)/f/h15H,14H2

InChI_3D 1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)

AuxInfo 1/1/N:6,7,8,9,12,13,10,11,1,2,4,3,5,18,15,14,16,17,19,20/E:(1,2)(3,4)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s8;s6s7;s8s9;s10;s11;s2d3;s1s3;s2s5s12;s4s5s13;s3;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s18;s18;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.9882,-4.9357,0;-.3461,-5.7024,0;-2.9143,1.8029,0;-3.8987,1.6267,0;-.0016,-4.7616,0;-3.2536,.8602,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;-1.4213,-5.1855,0;-1.1591,-4.4659,0;.0865,-5.9531,0;-.668,-6.085,0;-2.9158,2.3029,0;-2.4216,1.7177,0;-4.3312,1.3759,0;-4.0707,2.0962,0;.4907,-4.8491,0;-3.5741,.4764,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,.2786,0;3.6678,-.5784,0;3.6678,-1.4444,0;

Duplicates ChEBI177777

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177777.sdf

Formula	C₁₃H₁₇N₅O₂
MW	275.31
InChIKey	KSPYMJJKQMWWNB-NLMIROKBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.8697
PSA	98.7
MR	76.1561
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.85348
PM7_Total_Energy_ev	-3346.14998
PM7_Electronic_Energy_ev	-24288.11761
PM7_Dipole_Debye	5.29086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	291.06
PM7_COSMO_Volue_cubic_ang	324.1
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.3114208001871783
OPENEYE_Name	8-amino-1,3-bis(cyclopropylmethyl)-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)N)n(c(=O)n(c2=O)CC3CC3)CC4CC4
Canonical_SMILES	Nc1[nH]c2c(n1)n(CC1CC1)c(=O)n(c2=O)CC1CC1
InChI	1/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)/f/h15H,14H2
InChI_3D	1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)
AuxInfo	1/1/N:6,7,8,9,12,13,10,11,1,2,4,3,5,18,15,14,16,17,19,20/E:(1,2)(3,4)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s8;s6s7;s8s9;s10;s11;s2d3;s1s3;s2s5s12;s4s5s13;s3;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s18;s18;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.9882,-4.9357,0;-.3461,-5.7024,0;-2.9143,1.8029,0;-3.8987,1.6267,0;-.0016,-4.7616,0;-3.2536,.8602,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;-1.4213,-5.1855,0;-1.1591,-4.4659,0;.0865,-5.9531,0;-.668,-6.085,0;-2.9158,2.3029,0;-2.4216,1.7177,0;-4.3312,1.3759,0;-4.0707,2.0962,0;.4907,-4.8491,0;-3.5741,.4764,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,.2786,0;3.6678,-.5784,0;3.6678,-1.4444,0;
Duplicates	ChEBI177777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177777.sdf