CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105001 (5204)

Formula C₁₁H₁₄N₆O₃

MW 278.27

InChIKey LWDVEOLHKYFSLT-YFMBRZBKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -0.0772

PSA 127.23

MR 69.8922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.38269

PM7_Total_Energy_ev -3542.96736

PM7_Electronic_Energy_ev -23435.77851

PM7_Dipole_Debye 6.22205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 289.01

PM7_COSMO_Volue_cubic_ang 316.28

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.5766130336163777

OPENEYE_Name 2-[acetyl-[2-(6-aminopurin-9-yl)ethyl]amino]acetic acid

SMILES c1nc2c(c(n1)N)ncn2CCN(C(=O)C)CC(=O)O

Canonical_SMILES OC(=O)CN(C(=O)C)CCn1cnc2c1ncnc2N

InChI 1/C11H14N6O3/c1-7(18)16(4-8(19)20)2-3-17-6-15-9-10(12)13-5-14-11(9)17/h5-6H,2-4H2,1H3,(H,19,20)(H2,12,13,14)/f/h19H,12H2

InChI_3D 1S/C11H14N6O3/c1-7(18)16(4-8(19)20)2-3-17-6-15-9-10(12)13-5-14-11(9)17/h5-6H,2-4H2,1H3,(H,19,20)(H2,12,13,14)

AuxInfo 1/1/N:8,11,10,9,1,2,6,7,3,5,4,16,13,12,14,17,15,18,19,20/E:(19,20)/F:8,11,10,9,1,2,6,7,3,5,4,16,13,12,14,17,15,18,20,19/rA:34nCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;;s10;d1s4;s1d5;d2s3;s2s4s10;s5;s6s9s11;d6;d7;s7;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.7308,-4.8875,0;1.4144,-6.1657,0;4.0398,-5.8385,0;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;2.7527,-4.6795,0;4.4,-4.1444,0;.4362,-5.9578,0;1.7233,-7.1168,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.5154,-5.6841,0;3.5643,-5.993,0;4.1943,-6.3141,0;1.712,-5.088,0;2.4551,-5.7572,0;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;1.3888,-7.4884,0;

Duplicates CHEMBL105001

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105001.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105001.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105001.sdf

Formula	C₁₁H₁₄N₆O₃
MW	278.27
InChIKey	LWDVEOLHKYFSLT-YFMBRZBKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-0.0772
PSA	127.23
MR	69.8922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.38269
PM7_Total_Energy_ev	-3542.96736
PM7_Electronic_Energy_ev	-23435.77851
PM7_Dipole_Debye	6.22205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	289.01
PM7_COSMO_Volue_cubic_ang	316.28
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.5766130336163777
OPENEYE_Name	2-[acetyl-[2-(6-aminopurin-9-yl)ethyl]amino]acetic acid
SMILES	c1nc2c(c(n1)N)ncn2CCN(C(=O)C)CC(=O)O
Canonical_SMILES	OC(=O)CN(C(=O)C)CCn1cnc2c1ncnc2N
InChI	1/C11H14N6O3/c1-7(18)16(4-8(19)20)2-3-17-6-15-9-10(12)13-5-14-11(9)17/h5-6H,2-4H2,1H3,(H,19,20)(H2,12,13,14)/f/h19H,12H2
InChI_3D	1S/C11H14N6O3/c1-7(18)16(4-8(19)20)2-3-17-6-15-9-10(12)13-5-14-11(9)17/h5-6H,2-4H2,1H3,(H,19,20)(H2,12,13,14)
AuxInfo	1/1/N:8,11,10,9,1,2,6,7,3,5,4,16,13,12,14,17,15,18,19,20/E:(19,20)/F:8,11,10,9,1,2,6,7,3,5,4,16,13,12,14,17,15,18,20,19/rA:34nCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;;s10;d1s4;s1d5;d2s3;s2s4s10;s5;s6s9s11;d6;d7;s7;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.7308,-4.8875,0;1.4144,-6.1657,0;4.0398,-5.8385,0;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;2.7527,-4.6795,0;4.4,-4.1444,0;.4362,-5.9578,0;1.7233,-7.1168,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.5154,-5.6841,0;3.5643,-5.993,0;4.1943,-6.3141,0;1.712,-5.088,0;2.4551,-5.7572,0;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;1.3888,-7.4884,0;
Duplicates	CHEMBL105001
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105001.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105001.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105001.sdf