CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190456_p7 (104466)

Formula C₈H₁₂N₅O

MW 194.22

InChIKey AGUGKWYHSZQXJY-FHTPLXMUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP -0.8922

PSA 104.17

MR 54.9512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.59155

PM7_Total_Energy_ev -2364.80091

PM7_Electronic_Energy_ev -14136.77326

PM7_Dipole_Debye 5.28032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.027

PM7_LUMO_Energy_ev -3.519

PM7_COSMO_Area_square_ang 213.93

PM7_COSMO_Volue_cubic_ang 219.73

PM7_Electron_Affinity_ev 3.519

PM7_Ionization_Energy_ev 12.027

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -7.773

PM7_Electronigativity_ev 7.773

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 7.101496121297602

OPENEYE_Name (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-methyl-ammonium

SMILES c1c(c2c([nH]1)nc([nH]c2=O)N)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1c[nH]c2c1c(=O)[nH]c(n2)N

InChI 1/C8H11N5O/c1-10-2-4-3-11-6-5(4)7(14)13-8(9)12-6/h3,10H,2H2,1H3,(H4,9,11,12,13,14)/p+1/fC8H12N5O/h10-11,13H,9H2/q+1

InChI_3D 1S/C8H11N5O/c1-10-2-4-3-11-6-5(4)7(14)13-8(9)12-6/h3,10H,2H2,1H3,(H4,9,11,12,13,14)/p+1

AuxInfo 1/1/N:7,8,1,3,2,4,5,6,12,13,10,9,11,14/F:m/rA:26nCCCCCCCCNNNNN+OHHHHHHHHHHHH/rB:;d1s2;d2;s2;;;s3;s4d6;s1s4;s5s6;s6;s7s8;d5;s1;s7;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.9271,2.8531,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;1.092,-.8146,0;.4516,3.0077,0;1.4027,2.6986,0;1.0817,3.3287,0;-.1665,1.1056,0;.7846,.7965,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.1426,2.0566,0;1.0936,1.7476,0;

Duplicates ChEBI190456_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p7.sdf

Formula	C₈H₁₂N₅O
MW	194.22
InChIKey	AGUGKWYHSZQXJY-FHTPLXMUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	-0.8922
PSA	104.17
MR	54.9512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.59155
PM7_Total_Energy_ev	-2364.80091
PM7_Electronic_Energy_ev	-14136.77326
PM7_Dipole_Debye	5.28032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.027
PM7_LUMO_Energy_ev	-3.519
PM7_COSMO_Area_square_ang	213.93
PM7_COSMO_Volue_cubic_ang	219.73
PM7_Electron_Affinity_ev	3.519
PM7_Ionization_Energy_ev	12.027
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-7.773
PM7_Electronigativity_ev	7.773
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	7.101496121297602
OPENEYE_Name	(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-methyl-ammonium
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1c[nH]c2c1c(=O)[nH]c(n2)N
InChI	1/C8H11N5O/c1-10-2-4-3-11-6-5(4)7(14)13-8(9)12-6/h3,10H,2H2,1H3,(H4,9,11,12,13,14)/p+1/fC8H12N5O/h10-11,13H,9H2/q+1
InChI_3D	1S/C8H11N5O/c1-10-2-4-3-11-6-5(4)7(14)13-8(9)12-6/h3,10H,2H2,1H3,(H4,9,11,12,13,14)/p+1
AuxInfo	1/1/N:7,8,1,3,2,4,5,6,12,13,10,9,11,14/F:m/rA:26nCCCCCCCCNNNNN+OHHHHHHHHHHHH/rB:;d1s2;d2;s2;;;s3;s4d6;s1s4;s5s6;s6;s7s8;d5;s1;s7;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.9271,2.8531,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;1.092,-.8146,0;.4516,3.0077,0;1.4027,2.6986,0;1.0817,3.3287,0;-.1665,1.1056,0;.7846,.7965,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.1426,2.0566,0;1.0936,1.7476,0;
Duplicates	ChEBI190456_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p7.sdf