CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105246_p7 (5443)

Formula C₉H₁₄N₇O₂

MW 252.26

InChIKey KFFNJKBDXIRXSA-ZLXGOBBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP -1.5506

PSA 135.56

MR 63.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.42254

PM7_Total_Energy_ev -3179.47241

PM7_Electronic_Energy_ev -19720.46505

PM7_Dipole_Debye 9.47792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.687

PM7_LUMO_Energy_ev -4.586

PM7_COSMO_Area_square_ang 275.42

PM7_COSMO_Volue_cubic_ang 284.54

PM7_Electron_Affinity_ev 4.586

PM7_Ionization_Energy_ev 11.687

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -8.1365

PM7_Electronigativity_ev 8.1365

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 9.323001302633433

OPENEYE_Name 2-(6-aminopurin-9-yl)ethyl-[2-(hydroxyamino)-2-oxo-ethyl]ammonium

SMILES c1nc2c(c(n1)N)ncn2CC[NH2+]CC(=O)NO

Canonical_SMILES ONC(=O)C[NH2+]CCn1cnc2c1ncnc2N

InChI 1/C9H13N7O2/c10-8-7-9(13-4-12-8)16(5-14-7)2-1-11-3-6(17)15-18/h4-5,11,18H,1-3H2,(H,15,17)(H2,10,12,13)/p+1/fC9H14N7O2/h11,15H,10H2/q+1

InChI_3D 1S/C9H13N7O2/c10-8-7-9(13-4-12-8)16(5-14-7)2-1-11-3-6(17)15-18/h4-5,11,18H,1-3H2,(H,15,17)(H2,10,12,13)/p+1

AuxInfo 1/1/N:9,8,7,1,2,6,3,5,4,14,16,11,10,12,15,13,17,18/F:m/rA:32nCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;d1s4;s1d5;d2s3;s2s4s8;s5;s6;s7s9;d6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s18;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3707,-6.5817,0;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;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;2.2772,-4.834,0;5.1468,-7.8447,0;3.2282,-4.525,0;

Duplicates CHEMBL105246_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p7.sdf

Formula	C₉H₁₄N₇O₂
MW	252.26
InChIKey	KFFNJKBDXIRXSA-ZLXGOBBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	-1.5506
PSA	135.56
MR	63.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.42254
PM7_Total_Energy_ev	-3179.47241
PM7_Electronic_Energy_ev	-19720.46505
PM7_Dipole_Debye	9.47792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.687
PM7_LUMO_Energy_ev	-4.586
PM7_COSMO_Area_square_ang	275.42
PM7_COSMO_Volue_cubic_ang	284.54
PM7_Electron_Affinity_ev	4.586
PM7_Ionization_Energy_ev	11.687
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-8.1365
PM7_Electronigativity_ev	8.1365
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	9.323001302633433
OPENEYE_Name	2-(6-aminopurin-9-yl)ethyl-[2-(hydroxyamino)-2-oxo-ethyl]ammonium
SMILES	c1nc2c(c(n1)N)ncn2CC[NH2+]CC(=O)NO
Canonical_SMILES	ONC(=O)C[NH2+]CCn1cnc2c1ncnc2N
InChI	1/C9H13N7O2/c10-8-7-9(13-4-12-8)16(5-14-7)2-1-11-3-6(17)15-18/h4-5,11,18H,1-3H2,(H,15,17)(H2,10,12,13)/p+1/fC9H14N7O2/h11,15H,10H2/q+1
InChI_3D	1S/C9H13N7O2/c10-8-7-9(13-4-12-8)16(5-14-7)2-1-11-3-6(17)15-18/h4-5,11,18H,1-3H2,(H,15,17)(H2,10,12,13)/p+1
AuxInfo	1/1/N:9,8,7,1,2,6,3,5,4,14,16,11,10,12,15,13,17,18/F:m/rA:32nCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;d1s4;s1d5;d2s3;s2s4s8;s5;s6;s7s9;d6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s18;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3707,-6.5817,0;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;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;2.2772,-4.834,0;5.1468,-7.8447,0;3.2282,-4.525,0;
Duplicates	CHEMBL105246_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p7.sdf