CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105492_p7 (5699)

Formula C₁₀H₁₆N₇O₂

MW 266.28

InChIKey VCRGVHWFOOXXIF-KRRLRRINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -1.5993

PSA 123.39

MR 68.1023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.85707

PM7_Total_Energy_ev -3329.22211

PM7_Electronic_Energy_ev -22364.27659

PM7_Dipole_Debye 14.18102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.523

PM7_LUMO_Energy_ev -4.534

PM7_COSMO_Area_square_ang 286.62

PM7_COSMO_Volue_cubic_ang 308.05

PM7_Electron_Affinity_ev 4.534

PM7_Ionization_Energy_ev 11.523

PM7_Energy_Gap_ev 6.989

PM7_Global_Hardness_ev 3.4945

PM7_Global_Softness_ev 0.28616397195593074

PM7_Chemical_Potential_ev -8.0285

PM7_Electronigativity_ev 8.0285

PM7_Back_Donation_Energy_ev -0.873625

PM7_Electrophilicity_ev 9.222608706538846

OPENEYE_Name (~{S})-2-(6-aminopurin-9-yl)ethyl-[2-(hydroxyamino)-2-oxo-ethyl]-methyl-ammonium

SMILES c1nc2c(c(n1)N)ncn2CC[NH+](C)CC(=O)NO

Canonical_SMILES ONC(=O)C[N@H+](CCn1cnc2c1ncnc2N)C

InChI 1/C10H15N7O2/c1-16(4-7(18)15-19)2-3-17-6-14-8-9(11)12-5-13-10(8)17/h5-6,19H,2-4H2,1H3,(H,15,18)(H2,11,12,13)/p+1/fC10H16N7O2/h15-16H,11H2/q+1

InChI_3D 1S/C10H15N7O2/c1-16(4-7(18)15-19)2-3-17-6-14-8-9(11)12-5-13-10(8)17/h5-6,19H,2-4H2,1H3,(H,15,18)(H2,11,12,13)/p+1

AuxInfo 1/1/N:7,10,9,8,1,2,6,3,5,4,15,12,11,13,16,17,14,18,19/F:m/rA:35cCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;;s9;d1s4;s1d5;d2s3;s2s4s9;s5;s6;s7s8s10;d6;s16;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s19;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3707,-6.5817,0;3.7038,-4.3705,0;3.0617,-5.6306,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.3488,-6.7896,0;2.7527,-4.6795,0;2.7015,-7.3248,0;4.6578,-7.7407,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.5493,-3.895,0;3.8583,-4.8461,0;4.1793,-4.2161,0;2.5861,-5.7851,0;3.5372,-5.4761,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;4.6834,-6.4181,0;5.1468,-7.8447,0;2.2772,-4.834,0;

Duplicates CHEMBL105492_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p7.sdf

Formula	C₁₀H₁₆N₇O₂
MW	266.28
InChIKey	VCRGVHWFOOXXIF-KRRLRRINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-1.5993
PSA	123.39
MR	68.1023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.85707
PM7_Total_Energy_ev	-3329.22211
PM7_Electronic_Energy_ev	-22364.27659
PM7_Dipole_Debye	14.18102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.523
PM7_LUMO_Energy_ev	-4.534
PM7_COSMO_Area_square_ang	286.62
PM7_COSMO_Volue_cubic_ang	308.05
PM7_Electron_Affinity_ev	4.534
PM7_Ionization_Energy_ev	11.523
PM7_Energy_Gap_ev	6.989
PM7_Global_Hardness_ev	3.4945
PM7_Global_Softness_ev	0.28616397195593074
PM7_Chemical_Potential_ev	-8.0285
PM7_Electronigativity_ev	8.0285
PM7_Back_Donation_Energy_ev	-0.873625
PM7_Electrophilicity_ev	9.222608706538846
OPENEYE_Name	(~{S})-2-(6-aminopurin-9-yl)ethyl-[2-(hydroxyamino)-2-oxo-ethyl]-methyl-ammonium
SMILES	c1nc2c(c(n1)N)ncn2CC[NH+](C)CC(=O)NO
Canonical_SMILES	ONC(=O)C[N@H+](CCn1cnc2c1ncnc2N)C
InChI	1/C10H15N7O2/c1-16(4-7(18)15-19)2-3-17-6-14-8-9(11)12-5-13-10(8)17/h5-6,19H,2-4H2,1H3,(H,15,18)(H2,11,12,13)/p+1/fC10H16N7O2/h15-16H,11H2/q+1
InChI_3D	1S/C10H15N7O2/c1-16(4-7(18)15-19)2-3-17-6-14-8-9(11)12-5-13-10(8)17/h5-6,19H,2-4H2,1H3,(H,15,18)(H2,11,12,13)/p+1
AuxInfo	1/1/N:7,10,9,8,1,2,6,3,5,4,15,12,11,13,16,17,14,18,19/F:m/rA:35cCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;;s9;d1s4;s1d5;d2s3;s2s4s9;s5;s6;s7s8s10;d6;s16;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s19;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3707,-6.5817,0;3.7038,-4.3705,0;3.0617,-5.6306,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.3488,-6.7896,0;2.7527,-4.6795,0;2.7015,-7.3248,0;4.6578,-7.7407,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.5493,-3.895,0;3.8583,-4.8461,0;4.1793,-4.2161,0;2.5861,-5.7851,0;3.5372,-5.4761,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;4.6834,-6.4181,0;5.1468,-7.8447,0;2.2772,-4.834,0;
Duplicates	CHEMBL105492_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p7.sdf