CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182696 (97700)

Formula C₇H₉N₅O

MW 179.18

InChIKey ZHJMQAUXHDDIOL-ODDWZGCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.3029

PSA 89.59

MR 48.6221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.92878

PM7_Total_Energy_ev -2206.92953

PM7_Electronic_Energy_ev -12313.84893

PM7_Dipole_Debye 3.43214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 194.66

PM7_COSMO_Volue_cubic_ang 199.5

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.4353338264299804

OPENEYE_Name 2-amino-7-ethyl-1~{H}-purin-6-one

SMILES c1nc2c(n1CC)c(=O)[nH]c(n2)N

Canonical_SMILES CCn1cnc2c1c(=O)[nH]c(n2)N

InChI 1/C7H9N5O/c1-2-12-3-9-5-4(12)6(13)11-7(8)10-5/h3H,2H2,1H3,(H3,8,10,11,13)/f/h11H,8H2

InChI_3D 1S/C7H9N5O/c1-2-12-3-9-5-4(12)6(13)11-7(8)10-5/h3H,2H2,1H3,(H3,8,10,11,13)

AuxInfo 1/1/N:6,7,1,2,3,4,5,12,8,9,11,10,13/F:m/rA:22nCCCCCCCNNNNNOHHHHHHHHH/rB:;d2;s2;;;s6;d1s3;s3d5;s1s2s7;s4s5;s5;d4;s1;s6;s6;s6;s7;s7;s11;s12;s12;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.0859,.4451,0;2.1349,.7541,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;3.2404,.9206,0;2.9314,-.0304,0;3.5614,.2906,0;1.6593,.9087,0;2.2894,1.2297,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI182696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182696.sdf

Formula	C₇H₉N₅O
MW	179.18
InChIKey	ZHJMQAUXHDDIOL-ODDWZGCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.3029
PSA	89.59
MR	48.6221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.92878
PM7_Total_Energy_ev	-2206.92953
PM7_Electronic_Energy_ev	-12313.84893
PM7_Dipole_Debye	3.43214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	194.66
PM7_COSMO_Volue_cubic_ang	199.5
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.4353338264299804
OPENEYE_Name	2-amino-7-ethyl-1~{H}-purin-6-one
SMILES	c1nc2c(n1CC)c(=O)[nH]c(n2)N
Canonical_SMILES	CCn1cnc2c1c(=O)[nH]c(n2)N
InChI	1/C7H9N5O/c1-2-12-3-9-5-4(12)6(13)11-7(8)10-5/h3H,2H2,1H3,(H3,8,10,11,13)/f/h11H,8H2
InChI_3D	1S/C7H9N5O/c1-2-12-3-9-5-4(12)6(13)11-7(8)10-5/h3H,2H2,1H3,(H3,8,10,11,13)
AuxInfo	1/1/N:6,7,1,2,3,4,5,12,8,9,11,10,13/F:m/rA:22nCCCCCCCNNNNNOHHHHHHHHH/rB:;d2;s2;;;s6;d1s3;s3d5;s1s2s7;s4s5;s5;d4;s1;s6;s6;s6;s7;s7;s11;s12;s12;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.0859,.4451,0;2.1349,.7541,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;3.2404,.9206,0;2.9314,-.0304,0;3.5614,.2906,0;1.6593,.9087,0;2.2894,1.2297,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI182696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182696.sdf