CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI421843 (108740)

Formula C₁₁H₁₃N₅O₂

MW 247.26

InChIKey XSSYCIGJYCVRRK-BPHJGAPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 0.3925

PSA 109.82

MR 66.4239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.17959

PM7_Total_Energy_ev -3046.95715

PM7_Electronic_Energy_ev -20122.78535

PM7_Dipole_Debye 7.28218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 253.46

PM7_COSMO_Volue_cubic_ang 280.13

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.41363197896197

OPENEYE_Name 2-amino-9-[(1~{R},4~{S})-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1~{H}-purin-6-one

SMILES c1nc2c(n1C3C=CC(C3)CO)nc([nH]c2=O)N

Canonical_SMILES OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)[nH]c2=O

InChI 1/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/f/h15H,12H2

InChI_3D 1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1

AuxInfo 1/1/N:4,5,8,11,1,9,10,2,3,6,7,16,12,13,15,14,18,17/F:m/rA:31cCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;s4s8;s5s8;s9;d1s2;s3d7;s1s3s10;s6s7;s7;d6;s11;s1;s4;s5;s8;s8;s9;s10;s11;s11;s15;s16;s16;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;1.0521,-3.9792,0;1.1562,-2.9833,0;;-.868,-1.5137,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;1.0898,-5.9028,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;.5889,-6.7683,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;1.5225,-6.1533,0;.657,-5.6523,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.8384,-7.2016,0;

Duplicates ChEBI421843

mol2_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421843.sdf

Formula	C₁₁H₁₃N₅O₂
MW	247.26
InChIKey	XSSYCIGJYCVRRK-BPHJGAPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	0.3925
PSA	109.82
MR	66.4239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.17959
PM7_Total_Energy_ev	-3046.95715
PM7_Electronic_Energy_ev	-20122.78535
PM7_Dipole_Debye	7.28218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	253.46
PM7_COSMO_Volue_cubic_ang	280.13
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.41363197896197
OPENEYE_Name	2-amino-9-[(1~{R},4~{S})-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C=CC(C3)CO)nc([nH]c2=O)N
Canonical_SMILES	OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)[nH]c2=O
InChI	1/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/f/h15H,12H2
InChI_3D	1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1
AuxInfo	1/1/N:4,5,8,11,1,9,10,2,3,6,7,16,12,13,15,14,18,17/F:m/rA:31cCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;s4s8;s5s8;s9;d1s2;s3d7;s1s3s10;s6s7;s7;d6;s11;s1;s4;s5;s8;s8;s9;s10;s11;s11;s15;s16;s16;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;1.0521,-3.9792,0;1.1562,-2.9833,0;;-.868,-1.5137,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;1.0898,-5.9028,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;.5889,-6.7683,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;1.5225,-6.1533,0;.657,-5.6523,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.8384,-7.2016,0;
Duplicates	ChEBI421843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421843.sdf