CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11336 (9120)

Formula C₁₀H₉N₅O

MW 215.21

InChIKey QANMHLXAZMSUEX-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.631

PSA 79.63

MR 57.7424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.98096

PM7_Total_Energy_ev -2573.54612

PM7_Electronic_Energy_ev -15087.89362

PM7_Dipole_Debye 8.33259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 234.73

PM7_COSMO_Volue_cubic_ang 238.7

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.727086283185841

OPENEYE_Name ~{N}-(2-furylmethyl)-7~{H}-purin-6-amine

SMILES c1cc(oc1)CNc2c3c(ncn2)nc[nH]3

Canonical_SMILES c1coc(c1)CNc1ncnc2c1[nH]cn2

InChI 1/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

AuxInfo 1/1/N:1,2,3,10,5,4,7,6,9,8,15,14,13,12,11,16/F:m/rA:25nCCCCCCCCCCNNNNNOHHHHHHHHH/rB:s1;d1;;;;d2;d6;s6;s7;d4s8;s4d9;d5s8;s5s6;s9s10;s3s7;s1;s2;s3;s4;s5;s10;s10;s14;s15;/rC:-3.3186,2.3369,0;-2.6474,1.5936,0;-2.8176,3.2022,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-1.7321,2,0;.868,-1.515,0;;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.8381,2.999,0;-3.8159,2.2846,0;-2.7513,1.1045,0;-3.0218,3.6586,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;.433,1.25,0;

Duplicates DB11336

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11336.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11336.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11336.sdf

Formula	C₁₀H₉N₅O
MW	215.21
InChIKey	QANMHLXAZMSUEX-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.631
PSA	79.63
MR	57.7424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.98096
PM7_Total_Energy_ev	-2573.54612
PM7_Electronic_Energy_ev	-15087.89362
PM7_Dipole_Debye	8.33259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	234.73
PM7_COSMO_Volue_cubic_ang	238.7
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.727086283185841
OPENEYE_Name	~{N}-(2-furylmethyl)-7~{H}-purin-6-amine
SMILES	c1cc(oc1)CNc2c3c(ncn2)nc[nH]3
Canonical_SMILES	c1coc(c1)CNc1ncnc2c1[nH]cn2
InChI	1/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
AuxInfo	1/1/N:1,2,3,10,5,4,7,6,9,8,15,14,13,12,11,16/F:m/rA:25nCCCCCCCCCCNNNNNOHHHHHHHHH/rB:s1;d1;;;;d2;d6;s6;s7;d4s8;s4d9;d5s8;s5s6;s9s10;s3s7;s1;s2;s3;s4;s5;s10;s10;s14;s15;/rC:-3.3186,2.3369,0;-2.6474,1.5936,0;-2.8176,3.2022,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-1.7321,2,0;.868,-1.515,0;;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.8381,2.999,0;-3.8159,2.2846,0;-2.7513,1.1045,0;-3.0218,3.6586,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	DB11336
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11336.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11336.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11336.sdf