CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18083_t0 (6813)

Formula C₆H₇N₅

MW 149.16

InChIKey HPZMWTNATZPBIH-UHFFFAOYNA-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 -0.52

logP 0.5267

PSA 69.62

MR 40.9894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.81789

PM7_Total_Energy_ev -1760.44958

PM7_Electronic_Energy_ev -9075.56334

PM7_Dipole_Debye 10.53406

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 169.24

PM7_COSMO_Volue_cubic_ang 168.14

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.889237368046495

OPENEYE_Name 1-methylpurin-6-amine

SMILES c1nc-2c(n(cnc2n1)C)N

Canonical_SMILES Cn1cnc2c(c1N)ncn2

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

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

AuxInfo 1/0/N:6,1,2,3,4,5,11,7,8,9,10/rA:18nCCCCCCNNNNNHHHHHHH/rB:;;d3;s3;;d1s3;s1d5;d2s5;s2s4s6;s4;s1;s2;s6;s6;s6;s11;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-1.9842,-.4442,0;-2.1692,.2383,0;-1.4867,.4233,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI18083_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t0.sdf

Formula	C₆H₇N₅
MW	149.16
InChIKey	HPZMWTNATZPBIH-UHFFFAOYNA-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	-0.52
logP	0.5267
PSA	69.62
MR	40.9894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.81789
PM7_Total_Energy_ev	-1760.44958
PM7_Electronic_Energy_ev	-9075.56334
PM7_Dipole_Debye	10.53406
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	169.24
PM7_COSMO_Volue_cubic_ang	168.14
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.889237368046495
OPENEYE_Name	1-methylpurin-6-amine
SMILES	c1nc-2c(n(cnc2n1)C)N
Canonical_SMILES	Cn1cnc2c(c1N)ncn2
InChI	1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3
InChI_3D	1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,11,7,8,9,10/rA:18nCCCCCCNNNNNHHHHHHH/rB:;;d3;s3;;d1s3;s1d5;d2s5;s2s4s6;s4;s1;s2;s6;s6;s6;s11;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-1.9842,-.4442,0;-2.1692,.2383,0;-1.4867,.4233,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI18083_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t0.sdf