CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40274_t0 (12877)

Formula C₆H₆N₄

MW 134.14

InChIKey SYMHUEFSSMBHJA-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.6613

PSA 54.46

MR 36.6497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.49771

PM7_Total_Energy_ev -1561.84169

PM7_Electronic_Energy_ev -7567.50207

PM7_Dipole_Debye 2.80878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 157.43

PM7_COSMO_Volue_cubic_ang 152.26

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 3.300946551341761

OPENEYE_Name 6-methyl-9~{H}-purine

SMILES c1nc(c2c(n1)[nH]cn2)C

Canonical_SMILES Cc1ncnc2c1nc[nH]2

InChI 1/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)/f/h10H

InChI_3D 1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)

AuxInfo 1/1/N:6,1,2,4,3,5,7,9,8,10/F:m/rA:16nCCCCCCNNNNHHHHHH/rB:;;d3;s3;s4;d1s4;s1d5;d2s3;s2s5;s1;s2;s6;s6;s6;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;0,1,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.5,1,0;.5,1,0;0,1.5,0;1.9803,-2.3018,0;

Duplicates ChEBI40274_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40274_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40274_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40274_t0.sdf

Formula	C₆H₆N₄
MW	134.14
InChIKey	SYMHUEFSSMBHJA-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.6613
PSA	54.46
MR	36.6497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.49771
PM7_Total_Energy_ev	-1561.84169
PM7_Electronic_Energy_ev	-7567.50207
PM7_Dipole_Debye	2.80878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	157.43
PM7_COSMO_Volue_cubic_ang	152.26
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	3.300946551341761
OPENEYE_Name	6-methyl-9~{H}-purine
SMILES	c1nc(c2c(n1)[nH]cn2)C
Canonical_SMILES	Cc1ncnc2c1nc[nH]2
InChI	1/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)/f/h10H
InChI_3D	1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
AuxInfo	1/1/N:6,1,2,4,3,5,7,9,8,10/F:m/rA:16nCCCCCCNNNNHHHHHH/rB:;;d3;s3;s4;d1s4;s1d5;d2s3;s2s5;s1;s2;s6;s6;s6;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;0,1,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.5,1,0;.5,1,0;0,1.5,0;1.9803,-2.3018,0;
Duplicates	ChEBI40274_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40274_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40274_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40274_t0.sdf