CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28871_t1 (8462)

Formula C₆H₇N₅

MW 149.16

InChIKey CKOMXBHMKXXTNW-ZKXRSSAFNA-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 83.96598

PM7_Total_Energy_ev -1761.0567

PM7_Electronic_Energy_ev -9008.26384

PM7_Dipole_Debye 8.57963

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 171.1

PM7_COSMO_Volue_cubic_ang 166.75

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.6669055201698515

OPENEYE_Name ~{N}-methyl-7~{H}-purin-6-amine

SMILES c1nc2c(c(n1)NC)[nH]cn2

Canonical_SMILES CNc1ncnc2c1[nH]cn2

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/h7-8H

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;s2s3;d2s4;s5s6;s1;s2;s6;s6;s6;s9;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,.2786,0;-.433,1.25,0;

Duplicates ChEBI28871_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t1.sdf

Formula	C₆H₇N₅
MW	149.16
InChIKey	CKOMXBHMKXXTNW-ZKXRSSAFNA-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	83.96598
PM7_Total_Energy_ev	-1761.0567
PM7_Electronic_Energy_ev	-9008.26384
PM7_Dipole_Debye	8.57963
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	171.1
PM7_COSMO_Volue_cubic_ang	166.75
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.6669055201698515
OPENEYE_Name	~{N}-methyl-7~{H}-purin-6-amine
SMILES	c1nc2c(c(n1)NC)[nH]cn2
Canonical_SMILES	CNc1ncnc2c1[nH]cn2
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/h7-8H
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;s2s3;d2s4;s5s6;s1;s2;s6;s6;s6;s9;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,.2786,0;-.433,1.25,0;
Duplicates	ChEBI28871_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28871_t1.sdf