CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15955_p7_t0 (5299)

Formula C₁₄H₂₀N₆O₂

MW 304.35

InChIKey KGVAAXZLUAKZEO-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP 0.3626

PSA 120.57

MR 84.8026

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.2871

PM7_Total_Energy_ev -3695.39532

PM7_Electronic_Energy_ev -26391.13099

PM7_Dipole_Debye 9.86267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 339.48

PM7_COSMO_Volue_cubic_ang 367.08

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.8567455628803247

OPENEYE_Name (2~{S})-2-azaniumyl-4-[6-(3-methylbut-2-enylamino)purin-3-yl]butanoate

SMILES c1nc-2c(ncn(c2n1)CCC(C(=O)[O-])[NH3+])NCC=C(C)C

Canonical_SMILES CC(=CCNc1ncn(c2c1ncn2)CC[C@@H](C(=O)O)[NH3+])C

InChI 1/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/f/h15H

InChI_3D 1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/p+1/t10-/m0/s1

AuxInfo 1/1/N:9,10,6,12,11,13,1,2,7,14,3,4,5,8,19,20,15,16,17,18,21,22/E:(1,2)(21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNN+NOO-HHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s7;s7;s6;;s12;s8s12;d1s3;s1d5;d2s4;s2s5s13;s14;s4s11;d8;s8;s1;s2;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;s19;s20;s19;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-1.7321,2,0;-1.7321,3,0;1.9984,-4.7627,0;-2.5981,3.5,0;-.866,3.5,0;-.866,1.5,0;.999,-3.7622,0;-.001,-3.7616,0;1.999,-3.7627,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;2.999,-3.7633,0;0,1,0;1.1321,-5.2622,0;2.8642,-5.2632,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-1.116,3.933,0;-.616,3.067,0;-.433,3.75,0;-.616,1.933,0;-1.116,1.067,0;.9993,-3.2622,0;.9987,-4.2622,0;-.501,-3.7613,0;-.0013,-4.2616,0;1.9993,-3.2627,0;2.9993,-3.2633,0;2.9987,-4.2633,0;.433,1.25,0;3.499,-3.7636,0;

Duplicates ChEBI15955_p7_t0;ChEBI57585_t0;ChEBI62934_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p7_t0.sdf

Formula	C₁₄H₂₀N₆O₂
MW	304.35
InChIKey	KGVAAXZLUAKZEO-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	0.3626
PSA	120.57
MR	84.8026
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.2871
PM7_Total_Energy_ev	-3695.39532
PM7_Electronic_Energy_ev	-26391.13099
PM7_Dipole_Debye	9.86267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	339.48
PM7_COSMO_Volue_cubic_ang	367.08
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.8567455628803247
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[6-(3-methylbut-2-enylamino)purin-3-yl]butanoate
SMILES	c1nc-2c(ncn(c2n1)CCC(C(=O)[O-])[NH3+])NCC=C(C)C
Canonical_SMILES	CC(=CCNc1ncn(c2c1ncn2)CC[C@@H](C(=O)O)[NH3+])C
InChI	1/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/f/h15H
InChI_3D	1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/p+1/t10-/m0/s1
AuxInfo	1/1/N:9,10,6,12,11,13,1,2,7,14,3,4,5,8,19,20,15,16,17,18,21,22/E:(1,2)(21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNN+NOO-HHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s7;s7;s6;;s12;s8s12;d1s3;s1d5;d2s4;s2s5s13;s14;s4s11;d8;s8;s1;s2;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;s19;s20;s19;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-1.7321,2,0;-1.7321,3,0;1.9984,-4.7627,0;-2.5981,3.5,0;-.866,3.5,0;-.866,1.5,0;.999,-3.7622,0;-.001,-3.7616,0;1.999,-3.7627,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;2.999,-3.7633,0;0,1,0;1.1321,-5.2622,0;2.8642,-5.2632,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-1.116,3.933,0;-.616,3.067,0;-.433,3.75,0;-.616,1.933,0;-1.116,1.067,0;.9993,-3.2622,0;.9987,-4.2622,0;-.501,-3.7613,0;-.0013,-4.2616,0;1.9993,-3.2627,0;2.9993,-3.2633,0;2.9987,-4.2633,0;.433,1.25,0;3.499,-3.7636,0;
Duplicates	ChEBI15955_p7_t0;ChEBI57585_t0;ChEBI62934_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p7_t0.sdf