CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04104_t1 (4404)

Formula C₆H₈N₅

MW 150.16

InChIKey ZPBYVFQJHWLTFB-FRLZZTIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.0898

PSA 72.52

MR 40.6291

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.39792

PM7_Total_Energy_ev -1768.23922

PM7_Electronic_Energy_ev -9357.32602

PM7_Dipole_Debye 4.02926

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.535

PM7_LUMO_Energy_ev -5.227

PM7_COSMO_Area_square_ang 171.52

PM7_COSMO_Volue_cubic_ang 169.52

PM7_Electron_Affinity_ev 5.227

PM7_Ionization_Energy_ev 13.535

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -9.381

PM7_Electronigativity_ev 9.381

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 10.592580765527202

OPENEYE_Name (3-methyl-7~{H}-purin-6-ylidene)ammonium

SMILES c1[nH]c2c(=[NH2+])ncn(c2n1)C

Canonical_SMILES Cn1cnc(=[NH2])c2c1nc[nH]2

InChI 1/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)/p+1/fC6H8N5/h7-8H/q+1

InChI_3D 1S/C6H8N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3,(H,8,9)

AuxInfo 1/1/N:6,1,2,3,4,5,11,7,8,9,10/F:m/rA:19nCCCCCCNNNNN+HHHHHHHH/rB:;;s3;d3;;s1s3;d1s5;d2s4;s2s5s6;d4;s1;s2;s6;s6;s6;s7;s11;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.4994,-3.0119,0;-.5006,-3.0113,0;-.0008,-3.5116,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB04104_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t1.sdf

Formula	C₆H₈N₅
MW	150.16
InChIKey	ZPBYVFQJHWLTFB-FRLZZTIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.0898
PSA	72.52
MR	40.6291
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.39792
PM7_Total_Energy_ev	-1768.23922
PM7_Electronic_Energy_ev	-9357.32602
PM7_Dipole_Debye	4.02926
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.535
PM7_LUMO_Energy_ev	-5.227
PM7_COSMO_Area_square_ang	171.52
PM7_COSMO_Volue_cubic_ang	169.52
PM7_Electron_Affinity_ev	5.227
PM7_Ionization_Energy_ev	13.535
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-9.381
PM7_Electronigativity_ev	9.381
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	10.592580765527202
OPENEYE_Name	(3-methyl-7~{H}-purin-6-ylidene)ammonium
SMILES	c1[nH]c2c(=[NH2+])ncn(c2n1)C
Canonical_SMILES	Cn1cnc(=[NH2])c2c1nc[nH]2
InChI	1/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)/p+1/fC6H8N5/h7-8H/q+1
InChI_3D	1S/C6H8N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3,(H,8,9)
AuxInfo	1/1/N:6,1,2,3,4,5,11,7,8,9,10/F:m/rA:19nCCCCCCNNNNN+HHHHHHHH/rB:;;s3;d3;;s1s3;d1s5;d2s4;s2s5s6;d4;s1;s2;s6;s6;s6;s7;s11;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.4994,-3.0119,0;-.5006,-3.0113,0;-.0008,-3.5116,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB04104_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t1.sdf