CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191229_t0 (105069)

Formula C₇H₁₁N₅O

MW 181.2

InChIKey KKQKBURHSNOSCZ-ZLUQDFOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP -0.0932

PSA 78.25

MR 56.6251

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.3009

PM7_Total_Energy_ev -2232.6489

PM7_Electronic_Energy_ev -12865.83698

PM7_Dipole_Debye 9.08777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.956

PM7_LUMO_Energy_ev 0.548

PM7_COSMO_Area_square_ang 201.97

PM7_COSMO_Volue_cubic_ang 206.53

PM7_Electron_Affinity_ev -0.548

PM7_Ionization_Energy_ev 6.956

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -3.204

PM7_Electronigativity_ev 3.204

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 1.3680191897654583

OPENEYE_Name 2-amino-7,9-dimethyl-3,8-dihydropurin-6-one

SMILES c12c([nH]c(nc1=O)N)N(CN2C)C

Canonical_SMILES CN1CN(c2c1[nH]c(nc2=O)N)C

InChI 1/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/f/h9H,8H2

InChI_3D 1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)

AuxInfo 1/1/N:6,7,5,1,2,3,4,12,9,8,10,11,13/F:m/rA:24cCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;;;;s3d4;s2s4;s1s5s6;s2s5s7;s4;d3;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s12;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;2.1349,.7541,0;2.1348,-2.7774,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;2.7893,-.6769,0;2.7894,-1.3461,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;

Duplicates ChEBI191229_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191229_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191229_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191229_t0.sdf

Formula	C₇H₁₁N₅O
MW	181.2
InChIKey	KKQKBURHSNOSCZ-ZLUQDFOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	-0.0932
PSA	78.25
MR	56.6251
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.3009
PM7_Total_Energy_ev	-2232.6489
PM7_Electronic_Energy_ev	-12865.83698
PM7_Dipole_Debye	9.08777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.956
PM7_LUMO_Energy_ev	0.548
PM7_COSMO_Area_square_ang	201.97
PM7_COSMO_Volue_cubic_ang	206.53
PM7_Electron_Affinity_ev	-0.548
PM7_Ionization_Energy_ev	6.956
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-3.204
PM7_Electronigativity_ev	3.204
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	1.3680191897654583
OPENEYE_Name	2-amino-7,9-dimethyl-3,8-dihydropurin-6-one
SMILES	c12c([nH]c(nc1=O)N)N(CN2C)C
Canonical_SMILES	CN1CN(c2c1[nH]c(nc2=O)N)C
InChI	1/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/f/h9H,8H2
InChI_3D	1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)
AuxInfo	1/1/N:6,7,5,1,2,3,4,12,9,8,10,11,13/F:m/rA:24cCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;;;;s3d4;s2s4;s1s5s6;s2s5s7;s4;d3;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s12;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;2.1349,.7541,0;2.1348,-2.7774,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;2.7893,-.6769,0;2.7894,-1.3461,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;
Duplicates	ChEBI191229_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191229_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191229_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191229_t0.sdf