CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28871_t0 (8461)

Formula C₆H₇N₅

MW 149.16

InChIKey CKOMXBHMKXXTNW-BVBTXPNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.4676

PSA 66.49

MR 40.9894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.75221

PM7_Total_Energy_ev -1761.58385

PM7_Electronic_Energy_ev -8980.36274

PM7_Dipole_Debye 1.96237

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 171.86

PM7_COSMO_Volue_cubic_ang 167.22

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.5484252669039145

OPENEYE_Name ~{N}-methyl-9~{H}-purin-6-amine

SMILES c1nc2c(c(n1)NC)nc[nH]2

Canonical_SMILES CNc1ncnc2c1nc[nH]2

InChI 1/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)/f/h7,10H

InChI_3D 1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)

AuxInfo 1/1/N:6,2,1,3,5,4,11,9,8,10,7/F:m/rA:18nCCCCCCNNNNNHHHHHHH/rB:;;d3;s3;;d1s4;s1d5;d2s3;s2s4;s5s6;s1;s2;s6;s6;s6;s10;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;1.9803,-2.3018,0;-.433,1.25,0;

Duplicates ChEBI28871_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t0.sdf

Formula	C₆H₇N₅
MW	149.16
InChIKey	CKOMXBHMKXXTNW-BVBTXPNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.4676
PSA	66.49
MR	40.9894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.75221
PM7_Total_Energy_ev	-1761.58385
PM7_Electronic_Energy_ev	-8980.36274
PM7_Dipole_Debye	1.96237
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	171.86
PM7_COSMO_Volue_cubic_ang	167.22
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.5484252669039145
OPENEYE_Name	~{N}-methyl-9~{H}-purin-6-amine
SMILES	c1nc2c(c(n1)NC)nc[nH]2
Canonical_SMILES	CNc1ncnc2c1nc[nH]2
InChI	1/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)/f/h7,10H
InChI_3D	1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)
AuxInfo	1/1/N:6,2,1,3,5,4,11,9,8,10,7/F:m/rA:18nCCCCCCNNNNNHHHHHHH/rB:;;d3;s3;;d1s4;s1d5;d2s3;s2s4;s5s6;s1;s2;s6;s6;s6;s10;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;1.9803,-2.3018,0;-.433,1.25,0;
Duplicates	ChEBI28871_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t0.sdf