CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183362_p0 (98175)

Formula C₁₂H₁₄N₆O

MW 258.28

InChIKey OPXOUINPZODWMA-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 1.7634

PSA 94.79

MR 70.1581

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.78079

PM7_Total_Energy_ev -3073.35973

PM7_Electronic_Energy_ev -19807.05802

PM7_Dipole_Debye 3.27729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 289.42

PM7_COSMO_Volue_cubic_ang 300

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.6486433558296487

OPENEYE_Name 9-[2-(2-furylmethylamino)ethyl]purin-6-amine

SMILES c1cc(oc1)CNCCn2cnc3c2ncnc3N

Canonical_SMILES Nc1ncnc2c1ncn2CCNCc1ccco1

InChI 1/C12H14N6O/c13-11-10-12(16-7-15-11)18(8-17-10)4-3-14-6-9-2-1-5-19-9/h1-2,5,7-8,14H,3-4,6H2,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H14N6O/c13-11-10-12(16-7-15-11)18(8-17-10)4-3-14-6-9-2-1-5-19-9/h1-2,5,7-8,14H,3-4,6H2,(H2,13,15,16)

AuxInfo 1/1/N:1,2,12,11,3,10,4,5,7,6,9,8,17,18,14,13,15,16,19/F:m/rA:33nCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:s1;d1;;;;d2;d6;s6;s7;;s11;d4s8;s4d9;d5s6;s5s8s11;s9;s10s12;s3s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s17;s17;s18;/rC:.7549,-7.6476,0;1.6216,-7.1456,0;.0127,-6.9775,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;1.4144,-6.1657,0;.868,-1.515,0;;2.0835,-5.4226,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.7527,-4.6795,0;.4152,-6.0617,0;.7027,-8.1448,0;2.0784,-7.3489,0;-.4762,-7.0824,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.712,-5.088,0;2.4551,-5.7572,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;3.2418,-4.7835,0;

Duplicates ChEBI183362_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p0.sdf

Formula	C₁₂H₁₄N₆O
MW	258.28
InChIKey	OPXOUINPZODWMA-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	1.7634
PSA	94.79
MR	70.1581
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.78079
PM7_Total_Energy_ev	-3073.35973
PM7_Electronic_Energy_ev	-19807.05802
PM7_Dipole_Debye	3.27729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	289.42
PM7_COSMO_Volue_cubic_ang	300
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.6486433558296487
OPENEYE_Name	9-[2-(2-furylmethylamino)ethyl]purin-6-amine
SMILES	c1cc(oc1)CNCCn2cnc3c2ncnc3N
Canonical_SMILES	Nc1ncnc2c1ncn2CCNCc1ccco1
InChI	1/C12H14N6O/c13-11-10-12(16-7-15-11)18(8-17-10)4-3-14-6-9-2-1-5-19-9/h1-2,5,7-8,14H,3-4,6H2,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H14N6O/c13-11-10-12(16-7-15-11)18(8-17-10)4-3-14-6-9-2-1-5-19-9/h1-2,5,7-8,14H,3-4,6H2,(H2,13,15,16)
AuxInfo	1/1/N:1,2,12,11,3,10,4,5,7,6,9,8,17,18,14,13,15,16,19/F:m/rA:33nCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:s1;d1;;;;d2;d6;s6;s7;;s11;d4s8;s4d9;d5s6;s5s8s11;s9;s10s12;s3s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s17;s17;s18;/rC:.7549,-7.6476,0;1.6216,-7.1456,0;.0127,-6.9775,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;1.4144,-6.1657,0;.868,-1.515,0;;2.0835,-5.4226,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.7527,-4.6795,0;.4152,-6.0617,0;.7027,-8.1448,0;2.0784,-7.3489,0;-.4762,-7.0824,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.712,-5.088,0;2.4551,-5.7572,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;3.2418,-4.7835,0;
Duplicates	ChEBI183362_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p0.sdf