CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18083_t1 (6814)

Formula C₆H₈N₅

MW 150.16

InChIKey SATCOUWSAZBIJO-FRLZZTIXNA-O

Entry_Date 2023-11-01

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 236.54147

PM7_Total_Energy_ev -1767.76

PM7_Electronic_Energy_ev -9340.2995

PM7_Dipole_Debye 10.11965

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.098

PM7_LUMO_Energy_ev -5.326

PM7_COSMO_Area_square_ang 170.55

PM7_COSMO_Volue_cubic_ang 169.59

PM7_Electron_Affinity_ev 5.326

PM7_Ionization_Energy_ev 14.098

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -9.712

PM7_Electronigativity_ev 9.712

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 10.752729594163247

OPENEYE_Name (1-methyl-7~{H}-purin-6-ylidene)ammonium

SMILES c1[nH]c2c(=[NH2+])n(cnc2n1)C

Canonical_SMILES Cn1cnc2c(c1=[NH2])[nH]cn2

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

InChI_3D 1S/C6H8N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/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;d2s5;s2s4s6;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;-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;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI18083_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t1.sdf

Formula	C₆H₈N₅
MW	150.16
InChIKey	SATCOUWSAZBIJO-FRLZZTIXNA-O
Entry_Date	2023-11-01
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	236.54147
PM7_Total_Energy_ev	-1767.76
PM7_Electronic_Energy_ev	-9340.2995
PM7_Dipole_Debye	10.11965
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.098
PM7_LUMO_Energy_ev	-5.326
PM7_COSMO_Area_square_ang	170.55
PM7_COSMO_Volue_cubic_ang	169.59
PM7_Electron_Affinity_ev	5.326
PM7_Ionization_Energy_ev	14.098
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-9.712
PM7_Electronigativity_ev	9.712
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	10.752729594163247
OPENEYE_Name	(1-methyl-7~{H}-purin-6-ylidene)ammonium
SMILES	c1[nH]c2c(=[NH2+])n(cnc2n1)C
Canonical_SMILES	Cn1cnc2c(c1=[NH2])[nH]cn2
InChI	1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/p+1/fC6H8N5/h7-8H/q+1
InChI_3D	1S/C6H8N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/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;d2s5;s2s4s6;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;-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;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI18083_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18083_t1.sdf