CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29022_t0 (8555)

Formula C₁₂H₁₁N₅

MW 225.25

InChIKey NWBJYWHLCVSVIJ-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.038

PSA 66.49

MR 65.4764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.35838

PM7_Total_Energy_ev -2552.24815

PM7_Electronic_Energy_ev -15888.82565

PM7_Dipole_Debye 2.18743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 254.01

PM7_COSMO_Volue_cubic_ang 263.83

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.617

PM7_Electronigativity_ev 4.617

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.529870519819606

OPENEYE_Name ~{N}-benzyl-9~{H}-purin-6-amine

SMILES c1ccc(cc1)CNc2c3c(ncn2)[nH]cn3

Canonical_SMILES c1ccc(cc1)CNc1ncnc2c1nc[nH]2

InChI 1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)/f/h13,15H

InChI_3D 1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,12,7,6,8,9,11,10,17,15,16,14,13/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;s8;d6s10;s6d11;d7s9;s7s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;s16;s17;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.616,1.933,0;-1.116,1.067,0;1.9803,-2.3018,0;.433,1.25,0;

Duplicates ChEBI29022_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29022_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29022_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29022_t0.sdf

Formula	C₁₂H₁₁N₅
MW	225.25
InChIKey	NWBJYWHLCVSVIJ-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.038
PSA	66.49
MR	65.4764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.35838
PM7_Total_Energy_ev	-2552.24815
PM7_Electronic_Energy_ev	-15888.82565
PM7_Dipole_Debye	2.18743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	254.01
PM7_COSMO_Volue_cubic_ang	263.83
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.617
PM7_Electronigativity_ev	4.617
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.529870519819606
OPENEYE_Name	~{N}-benzyl-9~{H}-purin-6-amine
SMILES	c1ccc(cc1)CNc2c3c(ncn2)[nH]cn3
Canonical_SMILES	c1ccc(cc1)CNc1ncnc2c1nc[nH]2
InChI	1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)/f/h13,15H
InChI_3D	1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,12,7,6,8,9,11,10,17,15,16,14,13/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;s8;d6s10;s6d11;d7s9;s7s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;s16;s17;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.616,1.933,0;-1.116,1.067,0;1.9803,-2.3018,0;.433,1.25,0;
Duplicates	ChEBI29022_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29022_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29022_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29022_t0.sdf