CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40526 (12908)

Formula C₆H₇N₅

MW 149.16

InChIKey WRXCXOUDSPTXNX-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 0.5267

PSA 69.62

MR 40.9894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.25165

PM7_Total_Energy_ev -1761.64678

PM7_Electronic_Energy_ev -9041.20473

PM7_Dipole_Debye 2.56851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 171.25

PM7_COSMO_Volue_cubic_ang 168.41

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.590866610445504

OPENEYE_Name 9-methylpurin-6-amine

SMILES c1nc2c(c(n1)N)ncn2C

Canonical_SMILES Nc1ncnc2c1ncn2C

InChI 1/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)/f/h7H2

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

AuxInfo 1/1/N:6,1,2,3,5,4,11,8,7,9,10/F:m/rA:18nCCCCCCNNNNNHHHHHHH/rB:;;d3;s3;;d1s4;s1d5;d2s3;s2s4s6;s5;s1;s2;s6;s6;s6;s11;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.1348,-2.7774,0;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;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI40526

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40526.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40526.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40526.sdf

Formula	C₆H₇N₅
MW	149.16
InChIKey	WRXCXOUDSPTXNX-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	0.5267
PSA	69.62
MR	40.9894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.25165
PM7_Total_Energy_ev	-1761.64678
PM7_Electronic_Energy_ev	-9041.20473
PM7_Dipole_Debye	2.56851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	171.25
PM7_COSMO_Volue_cubic_ang	168.41
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.590866610445504
OPENEYE_Name	9-methylpurin-6-amine
SMILES	c1nc2c(c(n1)N)ncn2C
Canonical_SMILES	Nc1ncnc2c1ncn2C
InChI	1/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)/f/h7H2
InChI_3D	1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
AuxInfo	1/1/N:6,1,2,3,5,4,11,8,7,9,10/F:m/rA:18nCCCCCCNNNNNHHHHHHH/rB:;;d3;s3;;d1s4;s1d5;d2s3;s2s4s6;s5;s1;s2;s6;s6;s6;s11;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.1348,-2.7774,0;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;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI40526
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40526.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40526.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40526.sdf