CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106792_p7 (7204)

Formula C₉H₁₂N₆O₂

MW 236.23

InChIKey SRHDSWRSTQNSGK-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

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 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.66

logP -1.3623

PSA 123.53

MR 61.2416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.48957

PM7_Total_Energy_ev -2973.42493

PM7_Electronic_Energy_ev -17878.67639

PM7_Dipole_Debye 12.66719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 257.61

PM7_COSMO_Volue_cubic_ang 264.55

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 3.352480978589573

OPENEYE_Name 2-[2-(6-aminopurin-9-yl)ethylammonio]acetate

SMILES c1nc2c(c(n1)N)ncn2CC[NH2+]CC(=O)[O-]

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

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/h11H,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)/p+1

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:m/E:m/rA:29nCCCCCCCCCNNNNNN+OO-HHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;d1s4;s1d5;d2s3;s2s4s8;s5;s7s9;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;/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;2.7527,-4.6795,0;2.7015,-7.3248,0;4.3488,-6.7896,0;-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;2.2772,-4.834,0;3.2282,-4.525,0;

Duplicates CHEMBL106792_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p7.sdf

Formula	C₉H₁₂N₆O₂
MW	236.23
InChIKey	SRHDSWRSTQNSGK-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
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	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.66
logP	-1.3623
PSA	123.53
MR	61.2416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.48957
PM7_Total_Energy_ev	-2973.42493
PM7_Electronic_Energy_ev	-17878.67639
PM7_Dipole_Debye	12.66719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	257.61
PM7_COSMO_Volue_cubic_ang	264.55
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	3.352480978589573
OPENEYE_Name	2-[2-(6-aminopurin-9-yl)ethylammonio]acetate
SMILES	c1nc2c(c(n1)N)ncn2CC[NH2+]CC(=O)[O-]
Canonical_SMILES	OC(=O)C[NH2+]CCn1cnc2c1ncnc2N
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/h11H,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)/p+1
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:m/E:m/rA:29nCCCCCCCCCNNNNNN+OO-HHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;d1s4;s1d5;d2s3;s2s4s8;s5;s7s9;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;/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;2.7527,-4.6795,0;2.7015,-7.3248,0;4.3488,-6.7896,0;-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;2.2772,-4.834,0;3.2282,-4.525,0;
Duplicates	CHEMBL106792_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106792_p7.sdf