CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190990 (104856)

Formula C₇H₉N₅O

MW 179.18

InChIKey XMSMHKMPBNTBOD-CLBBIOQLNA-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 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP -0.2878

PSA 77.67

MR 48.7164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.34527

PM7_Total_Energy_ev -2206.48474

PM7_Electronic_Energy_ev -12205.49744

PM7_Dipole_Debye 3.61956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 197.6

PM7_COSMO_Volue_cubic_ang 197.52

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.3718368533459895

OPENEYE_Name 2-(dimethylamino)-1,7-dihydropurin-6-one

SMILES c1nc2c([nH]1)c(=O)[nH]c(n2)N(C)C

Canonical_SMILES CN(c1nc2nc[nH]c2c(=O)[nH]1)C

InChI 1/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)/f/h8,11H

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

AuxInfo 1/1/N:6,7,1,2,3,4,5,10,8,9,11,12,13/E:(1,2)/F:m/E:m/rA:22nCCCCCCCNNNNNOHHHHHHHHH/rB:;d2;s2;;;;d1s3;s3d5;s1s2;s4s5;s5s6s7;d4;s1;s6;s6;s6;s7;s7;s7;s10;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-2.6,-1.5161,0;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;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-3.0334,-1.2667,0;1.9803,.2786,0;-1.3017,-.2592,0;

Duplicates ChEBI190990

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190990.sdf

Formula	C₇H₉N₅O
MW	179.18
InChIKey	XMSMHKMPBNTBOD-CLBBIOQLNA-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	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	-0.2878
PSA	77.67
MR	48.7164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.34527
PM7_Total_Energy_ev	-2206.48474
PM7_Electronic_Energy_ev	-12205.49744
PM7_Dipole_Debye	3.61956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	197.6
PM7_COSMO_Volue_cubic_ang	197.52
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.3718368533459895
OPENEYE_Name	2-(dimethylamino)-1,7-dihydropurin-6-one
SMILES	c1nc2c([nH]1)c(=O)[nH]c(n2)N(C)C
Canonical_SMILES	CN(c1nc2nc[nH]c2c(=O)[nH]1)C
InChI	1/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)/f/h8,11H
InChI_3D	1S/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)
AuxInfo	1/1/N:6,7,1,2,3,4,5,10,8,9,11,12,13/E:(1,2)/F:m/E:m/rA:22nCCCCCCCNNNNNOHHHHHHHHH/rB:;d2;s2;;;;d1s3;s3d5;s1s2;s4s5;s5s6s7;d4;s1;s6;s6;s6;s7;s7;s7;s10;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-2.6,-1.5161,0;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;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-3.0334,-1.2667,0;1.9803,.2786,0;-1.3017,-.2592,0;
Duplicates	ChEBI190990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190990.sdf