CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105492_p0 (5698)

Formula C₁₀H₁₅N₇O₂

MW 265.27

InChIKey VCRGVHWFOOXXIF-HTDKUHCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -0.1822

PSA 122.19

MR 66.8446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.18213

PM7_Total_Energy_ev -3322.30953

PM7_Electronic_Energy_ev -22087.56422

PM7_Dipole_Debye 5.94377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 280.74

PM7_COSMO_Volue_cubic_ang 304.5

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.6532099372020004

OPENEYE_Name 2-[2-(6-aminopurin-9-yl)ethyl-methyl-amino]ethanehydroxamic acid

SMILES c1nc2c(c(n1)N)ncn2CCN(C)CC(=O)NO

Canonical_SMILES ONC(=O)CN(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)/f/h15H,11H2

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)

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:34cCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHH/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;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.4144,-6.1657,0;3.7308,-4.8875,0;2.0835,-5.4226,0;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;1.7233,-7.1168,0;2.7527,-4.6795,0;.4362,-5.9578,0;1.0542,-7.8599,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.8348,-4.3984,0;3.6269,-5.3765,0;4.2199,-4.9915,0;1.712,-5.088,0;2.4551,-5.7572,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.9682,-3.8829,0;2.9193,-3.574,0;-.433,1.25,0;.433,1.25,0;2.2124,-7.2208,0;1.2087,-8.3355,0;

Duplicates CHEMBL105492_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p0.sdf

Formula	C₁₀H₁₅N₇O₂
MW	265.27
InChIKey	VCRGVHWFOOXXIF-HTDKUHCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-0.1822
PSA	122.19
MR	66.8446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.18213
PM7_Total_Energy_ev	-3322.30953
PM7_Electronic_Energy_ev	-22087.56422
PM7_Dipole_Debye	5.94377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	280.74
PM7_COSMO_Volue_cubic_ang	304.5
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.6532099372020004
OPENEYE_Name	2-[2-(6-aminopurin-9-yl)ethyl-methyl-amino]ethanehydroxamic acid
SMILES	c1nc2c(c(n1)N)ncn2CCN(C)CC(=O)NO
Canonical_SMILES	ONC(=O)CN(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)/f/h15H,11H2
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)
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:34cCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHH/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;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.4144,-6.1657,0;3.7308,-4.8875,0;2.0835,-5.4226,0;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;1.7233,-7.1168,0;2.7527,-4.6795,0;.4362,-5.9578,0;1.0542,-7.8599,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.8348,-4.3984,0;3.6269,-5.3765,0;4.2199,-4.9915,0;1.712,-5.088,0;2.4551,-5.7572,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.9682,-3.8829,0;2.9193,-3.574,0;-.433,1.25,0;.433,1.25,0;2.2124,-7.2208,0;1.2087,-8.3355,0;
Duplicates	CHEMBL105492_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105492_p0.sdf