CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177659 (93922)

Formula C₁₂H₉N₅O

MW 239.24

InChIKey QQJXZVKXNSFHRI-DXIHCBRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.6782

PSA 83.56

MR 65.8979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.87656

PM7_Total_Energy_ev -2819.85596

PM7_Electronic_Energy_ev -17418.39787

PM7_Dipole_Debye 9.75986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 254.55

PM7_COSMO_Volue_cubic_ang 265.91

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -5.356

PM7_Electronigativity_ev 5.356

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 3.3489068409992995

OPENEYE_Name ~{N}-(7~{H}-purin-6-yl)benzamide

SMILES c1ccc(cc1)C(=O)Nc2c3c(ncn2)nc[nH]3

Canonical_SMILES O=C(c1ccccc1)Nc1ncnc2c1[nH]cn2

InChI 1/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)/f/h13,17H

InChI_3D 1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,16,15,13,14,17,18/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNNNOHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;s8;d6s10;s6d11;d7s10;s7s9;s11s12;d12;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:-.866,4.5104,0;.0015,4.0129,0;-1.7335,4.0129,0;.0015,3.0077,0;-1.7335,3.0077,0;-.868,-1.5137,0;2.4178,-1.0115,0;-.866,2.5,0;.868,-.5079,0;.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;-1.7321,1,0;-.866,5.0104,0;.4341,4.2635,0;-2.1662,4.2635,0;.4352,2.759,0;-2.1673,2.759,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9803,.2786,0;.433,1.25,0;

Duplicates ChEBI177659

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177659.sdf

Formula	C₁₂H₉N₅O
MW	239.24
InChIKey	QQJXZVKXNSFHRI-DXIHCBRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.6782
PSA	83.56
MR	65.8979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.87656
PM7_Total_Energy_ev	-2819.85596
PM7_Electronic_Energy_ev	-17418.39787
PM7_Dipole_Debye	9.75986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	254.55
PM7_COSMO_Volue_cubic_ang	265.91
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-5.356
PM7_Electronigativity_ev	5.356
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	3.3489068409992995
OPENEYE_Name	~{N}-(7~{H}-purin-6-yl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2c3c(ncn2)nc[nH]3
Canonical_SMILES	O=C(c1ccccc1)Nc1ncnc2c1[nH]cn2
InChI	1/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)/f/h13,17H
InChI_3D	1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,16,15,13,14,17,18/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNNNOHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;s8;d6s10;s6d11;d7s10;s7s9;s11s12;d12;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:-.866,4.5104,0;.0015,4.0129,0;-1.7335,4.0129,0;.0015,3.0077,0;-1.7335,3.0077,0;-.868,-1.5137,0;2.4178,-1.0115,0;-.866,2.5,0;.868,-.5079,0;.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;-1.7321,1,0;-.866,5.0104,0;.4341,4.2635,0;-2.1662,4.2635,0;.4352,2.759,0;-2.1673,2.759,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	ChEBI177659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177659.sdf