CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106792_p0 (7203)

Formula C₉H₁₂N₆O₂

MW 236.23

InChIKey SRHDSWRSTQNSGK-YHLQYOBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

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 -4.37

logP 0.0548

PSA 118.95

MR 59.9839

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.87371

PM7_Total_Energy_ev -2974.57415

PM7_Electronic_Energy_ev -17674.01498

PM7_Dipole_Debye 2.97404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 259.87

PM7_COSMO_Volue_cubic_ang 264.68

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.7395876963350787

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

SMILES c1nc2c(c(n1)N)ncn2CCNCC(=O)O

Canonical_SMILES OC(=O)CNCCn1cnc2c1ncnc2N

InChI 1/C9H12N6O2/c10-8-7-9(13-4-12-8)15(5-14-7)2-1-11-3-6(16)17/h4-5,11H,1-3H2,(H,16,17)(H2,10,12,13)/f/h16H,10H2

InChI_3D 1S/C9H12N6O2/c10-8-7-9(13-4-12-8)15(5-14-7)2-1-11-3-6(16)17/h4-5,11H,1-3H2,(H,16,17)(H2,10,12,13)

AuxInfo 1/1/N:9,8,7,1,2,6,3,5,4,14,15,11,10,12,13,16,17/E:(16,17)/F:9,8,7,1,2,6,3,5,4,14,15,11,10,12,13,17,16/rA:29nCCCCCCCCCNNNNNNOOHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;d1s4;s1d5;d2s3;s2s4s8;s5;s7s9;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s14;s14;s15;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.4144,-6.1657,0;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;.4362,-5.9578,0;1.7233,-7.1168,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;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;3.2418,-4.7835,0;1.3888,-7.4884,0;

Duplicates CHEMBL106792_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p0.sdf

Formula	C₉H₁₂N₆O₂
MW	236.23
InChIKey	SRHDSWRSTQNSGK-YHLQYOBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
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	-4.37
logP	0.0548
PSA	118.95
MR	59.9839
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.87371
PM7_Total_Energy_ev	-2974.57415
PM7_Electronic_Energy_ev	-17674.01498
PM7_Dipole_Debye	2.97404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	259.87
PM7_COSMO_Volue_cubic_ang	264.68
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.7395876963350787
OPENEYE_Name	2-[2-(6-aminopurin-9-yl)ethylamino]acetic acid
SMILES	c1nc2c(c(n1)N)ncn2CCNCC(=O)O
Canonical_SMILES	OC(=O)CNCCn1cnc2c1ncnc2N
InChI	1/C9H12N6O2/c10-8-7-9(13-4-12-8)15(5-14-7)2-1-11-3-6(16)17/h4-5,11H,1-3H2,(H,16,17)(H2,10,12,13)/f/h16H,10H2
InChI_3D	1S/C9H12N6O2/c10-8-7-9(13-4-12-8)15(5-14-7)2-1-11-3-6(16)17/h4-5,11H,1-3H2,(H,16,17)(H2,10,12,13)
AuxInfo	1/1/N:9,8,7,1,2,6,3,5,4,14,15,11,10,12,13,16,17/E:(16,17)/F:9,8,7,1,2,6,3,5,4,14,15,11,10,12,13,17,16/rA:29nCCCCCCCCCNNNNNNOOHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;d1s4;s1d5;d2s3;s2s4s8;s5;s7s9;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s14;s14;s15;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.4144,-6.1657,0;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;.4362,-5.9578,0;1.7233,-7.1168,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;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;3.2418,-4.7835,0;1.3888,-7.4884,0;
Duplicates	CHEMBL106792_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p0.sdf