CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21818_t1 (7356)

Formula C₆H₇N₅O

MW 165.15

InChIKey SGSSKEDGVONRGC-BHLXESNANA-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 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.2391

PSA 86.46

MR 43.8151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.79664

PM7_Total_Energy_ev -2056.78021

PM7_Electronic_Energy_ev -10632.34864

PM7_Dipole_Debye 3.70485

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 180.91

PM7_COSMO_Volue_cubic_ang 176.88

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.617

PM7_Electronigativity_ev 4.617

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.4879422268907563

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

SMILES c1[nH]c2c(n1)nc([nH]c2=O)NC

Canonical_SMILES CNc1nc2nc[nH]c2c(=O)[nH]1

InChI 1/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)/f/h7-8,11H

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

AuxInfo 1/1/N:6,1,2,3,4,5,11,7,9,10,8,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;s1s2;s4s5;d1s3;s3d5;s5s6;d4;s1;s6;s6;s6;s7;s8;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-2.3809,-3.3908,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-2.3823,-2.3908,0;0,1,0;2.9178,-1.0115,0;-1.8809,-3.3901,0;-2.8809,-3.3915,0;-2.3802,-3.8908,0;1.9803,.2786,0;-1.3017,-.2592,0;-2.8157,-2.1414,0;

Duplicates ChEBI21818_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t1.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	SGSSKEDGVONRGC-BHLXESNANA-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	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.2391
PSA	86.46
MR	43.8151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.79664
PM7_Total_Energy_ev	-2056.78021
PM7_Electronic_Energy_ev	-10632.34864
PM7_Dipole_Debye	3.70485
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	180.91
PM7_COSMO_Volue_cubic_ang	176.88
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.617
PM7_Electronigativity_ev	4.617
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.4879422268907563
OPENEYE_Name	2-(methylamino)-1,7-dihydropurin-6-one
SMILES	c1[nH]c2c(n1)nc([nH]c2=O)NC
Canonical_SMILES	CNc1nc2nc[nH]c2c(=O)[nH]1
InChI	1/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)/f/h7-8,11H
InChI_3D	1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)
AuxInfo	1/1/N:6,1,2,3,4,5,11,7,9,10,8,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;s1s2;s4s5;d1s3;s3d5;s5s6;d4;s1;s6;s6;s6;s7;s8;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-2.3809,-3.3908,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-2.3823,-2.3908,0;0,1,0;2.9178,-1.0115,0;-1.8809,-3.3901,0;-2.8809,-3.3915,0;-2.3802,-3.8908,0;1.9803,.2786,0;-1.3017,-.2592,0;-2.8157,-2.1414,0;
Duplicates	ChEBI21818_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t1.sdf