CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105211_p0 (5404)

Formula C₁₀H₁₄N₆O₂

MW 250.26

InChIKey YARFQLOUFZKTFE-QUEJPTBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.88

logP 0.4449

PSA 118.95

MR 64.7909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.19392

PM7_Total_Energy_ev -3124.55051

PM7_Electronic_Energy_ev -19116.46452

PM7_Dipole_Debye 4.14041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 280.19

PM7_COSMO_Volue_cubic_ang 287.26

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.6476581288521923

OPENEYE_Name 2-[3-(6-aminopurin-9-yl)propylamino]acetic acid

SMILES c1nc2c(c(n1)N)ncn2CCCNCC(=O)O

Canonical_SMILES OC(=O)CNCCCn1cnc2c1ncnc2N

InChI 1/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)3-1-2-12-4-7(17)18/h5-6,12H,1-4H2,(H,17,18)(H2,11,13,14)/f/h17H,11H2

InChI_3D 1S/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)3-1-2-12-4-7(17)18/h5-6,12H,1-4H2,(H,17,18)(H2,11,13,14)

AuxInfo 1/1/N:8,10,9,7,1,2,6,3,5,4,15,16,12,11,13,14,17,18/E:(17,18)/F:8,10,9,7,1,2,6,3,5,4,15,16,12,11,13,14,18,17/rA:32nCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s7s10;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7233,-7.1168,0;2.3925,-6.3737,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0617,-5.6306,0;.7452,-6.9089,0;2.0323,-8.0679,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.021,-6.0391,0;2.7641,-6.7083,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;2.2772,-4.834,0;-.433,1.25,0;.433,1.25,0;3.5508,-5.7346,0;1.6977,-8.4394,0;

Duplicates CHEMBL105211_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p0.sdf

Formula	C₁₀H₁₄N₆O₂
MW	250.26
InChIKey	YARFQLOUFZKTFE-QUEJPTBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.88
logP	0.4449
PSA	118.95
MR	64.7909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.19392
PM7_Total_Energy_ev	-3124.55051
PM7_Electronic_Energy_ev	-19116.46452
PM7_Dipole_Debye	4.14041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	280.19
PM7_COSMO_Volue_cubic_ang	287.26
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.6476581288521923
OPENEYE_Name	2-[3-(6-aminopurin-9-yl)propylamino]acetic acid
SMILES	c1nc2c(c(n1)N)ncn2CCCNCC(=O)O
Canonical_SMILES	OC(=O)CNCCCn1cnc2c1ncnc2N
InChI	1/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)3-1-2-12-4-7(17)18/h5-6,12H,1-4H2,(H,17,18)(H2,11,13,14)/f/h17H,11H2
InChI_3D	1S/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)3-1-2-12-4-7(17)18/h5-6,12H,1-4H2,(H,17,18)(H2,11,13,14)
AuxInfo	1/1/N:8,10,9,7,1,2,6,3,5,4,15,16,12,11,13,14,17,18/E:(17,18)/F:8,10,9,7,1,2,6,3,5,4,15,16,12,11,13,14,18,17/rA:32nCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s7s10;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7233,-7.1168,0;2.3925,-6.3737,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0617,-5.6306,0;.7452,-6.9089,0;2.0323,-8.0679,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.021,-6.0391,0;2.7641,-6.7083,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;2.2772,-4.834,0;-.433,1.25,0;.433,1.25,0;3.5508,-5.7346,0;1.6977,-8.4394,0;
Duplicates	CHEMBL105211_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p0.sdf