CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7383_s0_p7_t0 (3291)

Formula C₆H₁₀N₅

MW 152.18

InChIKey HPVXKIYUXBJGPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP -2.0011

PSA 66.34

MR 57.2794

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 310.6045

PM7_Total_Energy_ev -1764.54266

PM7_Electronic_Energy_ev -9308.08735

PM7_Dipole_Debye 3.04589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.494

PM7_LUMO_Energy_ev -7.914

PM7_COSMO_Area_square_ang 173.64

PM7_COSMO_Volue_cubic_ang 174.37

PM7_Electron_Affinity_ev 7.914

PM7_Ionization_Energy_ev 14.494

PM7_Energy_Gap_ev 6.58

PM7_Global_Hardness_ev 3.29

PM7_Global_Softness_ev 0.303951367781155

PM7_Chemical_Potential_ev -11.204

PM7_Electronigativity_ev 11.204

PM7_Back_Donation_Energy_ev -0.8225

PM7_Electrophilicity_ev 19.07744924012158

OPENEYE_Name (6~{R})-3-methyl-6~{H}-purin-4-ylium-6-amine

SMILES C1=NC(C2=NC=N[C+]2N1C)N

Canonical_SMILES CN1C=N[C@H](C2=NC=N[C@H]12)N

InChI 1/C6H8N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,5H,7H2,1H3/q+1

InChI_3D 1S/C6H9N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,5-6H,7H2,1H3/t5-,6-/m1/s1

AuxInfo 1/0/N:6,2,1,3,5,4,11,8,10,7,9/CRV:6+1/rA:19cCCCC+CCNNNNNHHHHHHHH/rB:;;s3;s3;;d1s5;s2d3;s1s4s6;d2s4;s5;s1;s2;s5;s6;s6;s6;s11;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.0006,-3.0116,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;.6443,.7648,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.3221,.3824,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;.4742,1.235,0;1.1365,.677,0;

Duplicates ChEBI7383_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7383_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7383_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7383_s0_p7_t0.sdf

Formula	C₆H₁₀N₅
MW	152.18
InChIKey	HPVXKIYUXBJGPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	-2.0011
PSA	66.34
MR	57.2794
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	310.6045
PM7_Total_Energy_ev	-1764.54266
PM7_Electronic_Energy_ev	-9308.08735
PM7_Dipole_Debye	3.04589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.494
PM7_LUMO_Energy_ev	-7.914
PM7_COSMO_Area_square_ang	173.64
PM7_COSMO_Volue_cubic_ang	174.37
PM7_Electron_Affinity_ev	7.914
PM7_Ionization_Energy_ev	14.494
PM7_Energy_Gap_ev	6.58
PM7_Global_Hardness_ev	3.29
PM7_Global_Softness_ev	0.303951367781155
PM7_Chemical_Potential_ev	-11.204
PM7_Electronigativity_ev	11.204
PM7_Back_Donation_Energy_ev	-0.8225
PM7_Electrophilicity_ev	19.07744924012158
OPENEYE_Name	(6~{R})-3-methyl-6~{H}-purin-4-ylium-6-amine
SMILES	C1=NC(C2=NC=N[C+]2N1C)N
Canonical_SMILES	CN1C=N[C@H](C2=NC=N[C@H]12)N
InChI	1/C6H8N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,5H,7H2,1H3/q+1
InChI_3D	1S/C6H9N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,5-6H,7H2,1H3/t5-,6-/m1/s1
AuxInfo	1/0/N:6,2,1,3,5,4,11,8,10,7,9/CRV:6+1/rA:19cCCCC+CCNNNNNHHHHHHHH/rB:;;s3;s3;;d1s5;s2d3;s1s4s6;d2s4;s5;s1;s2;s5;s6;s6;s6;s11;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.0006,-3.0116,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;.6443,.7648,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.3221,.3824,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;.4742,1.235,0;1.1365,.677,0;
Duplicates	ChEBI7383_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7383_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7383_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7383_s0_p7_t0.sdf