CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20689 (7260)

Formula C₆H₇N₅O

MW 165.15

InChIKey BXJHWYVXLGLDMZ-XLKFYZMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 0.5249

PSA 89.71

MR 42.5801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.21007

PM7_Total_Energy_ev -2056.27723

PM7_Electronic_Energy_ev -10683.68723

PM7_Dipole_Debye 5.27472

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 181.52

PM7_COSMO_Volue_cubic_ang 176.31

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.710454542708711

OPENEYE_Name 6-methoxy-7~{H}-purin-2-amine

SMILES c1nc2c([nH]1)c(nc(n2)N)OC

Canonical_SMILES COc1nc(N)nc2c1[nH]cn2

InChI 1/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)/f/h8H,7H2

InChI_3D 1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

AuxInfo 1/1/N:6,1,2,3,4,5,11,10,7,8,9,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s3;s3d5;d4s5;s1s2;s5;s4s6;s1;s6;s6;s6;s10;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.866,1.5,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;1.9803,.2786,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI20689

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20689.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	BXJHWYVXLGLDMZ-XLKFYZMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	0.5249
PSA	89.71
MR	42.5801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.21007
PM7_Total_Energy_ev	-2056.27723
PM7_Electronic_Energy_ev	-10683.68723
PM7_Dipole_Debye	5.27472
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	181.52
PM7_COSMO_Volue_cubic_ang	176.31
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.710454542708711
OPENEYE_Name	6-methoxy-7~{H}-purin-2-amine
SMILES	c1nc2c([nH]1)c(nc(n2)N)OC
Canonical_SMILES	COc1nc(N)nc2c1[nH]cn2
InChI	1/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)/f/h8H,7H2
InChI_3D	1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
AuxInfo	1/1/N:6,1,2,3,4,5,11,10,7,8,9,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s3;s3d5;d4s5;s1s2;s5;s4s6;s1;s6;s6;s6;s10;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.866,1.5,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;1.9803,.2786,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI20689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20689.sdf