CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183362_p7 (98176)

Formula C₁₂H₁₅N₆O

MW 259.29

InChIKey OPXOUINPZODWMA-NQVDNYKSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.3463

PSA 99.37

MR 71.4158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.2955

PM7_Total_Energy_ev -3080.23297

PM7_Electronic_Energy_ev -20267.18407

PM7_Dipole_Debye 10.42526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.595

PM7_LUMO_Energy_ev -4.233

PM7_COSMO_Area_square_ang 289.46

PM7_COSMO_Volue_cubic_ang 302.85

PM7_Electron_Affinity_ev 4.233

PM7_Ionization_Energy_ev 11.595

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -7.914

PM7_Electronigativity_ev 7.914

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 8.507388753056235

OPENEYE_Name 2-(6-aminopurin-9-yl)ethyl-(2-furylmethyl)ammonium

SMILES c1cc(oc1)C[NH2+]CCn2cnc3c2ncnc3N

Canonical_SMILES Nc1ncnc2c1ncn2CC[NH2+]Cc1ccco1

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)/p+1/fC12H15N6O/h14H,13H2/q+1

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)/p+1

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:34nCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHH/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;s18;/rC:4.3242,-7.8937,0;4.3229,-6.8922,0;3.3728,-8.2015,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;3.3707,-6.5817,0;.868,-1.515,0;;3.0617,-5.6306,0;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;2.781,-7.395,0;4.7288,-8.1875,0;4.7273,-6.5982,0;3.2192,-8.6773,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.5861,-5.7851,0;3.5372,-5.4761,0;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;2.2772,-4.834,0;3.2282,-4.525,0;

Duplicates ChEBI183362_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p7.sdf

Formula	C₁₂H₁₅N₆O
MW	259.29
InChIKey	OPXOUINPZODWMA-NQVDNYKSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.3463
PSA	99.37
MR	71.4158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.2955
PM7_Total_Energy_ev	-3080.23297
PM7_Electronic_Energy_ev	-20267.18407
PM7_Dipole_Debye	10.42526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.595
PM7_LUMO_Energy_ev	-4.233
PM7_COSMO_Area_square_ang	289.46
PM7_COSMO_Volue_cubic_ang	302.85
PM7_Electron_Affinity_ev	4.233
PM7_Ionization_Energy_ev	11.595
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-7.914
PM7_Electronigativity_ev	7.914
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	8.507388753056235
OPENEYE_Name	2-(6-aminopurin-9-yl)ethyl-(2-furylmethyl)ammonium
SMILES	c1cc(oc1)C[NH2+]CCn2cnc3c2ncnc3N
Canonical_SMILES	Nc1ncnc2c1ncn2CC[NH2+]Cc1ccco1
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)/p+1/fC12H15N6O/h14H,13H2/q+1
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)/p+1
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:34nCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHH/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;s18;/rC:4.3242,-7.8937,0;4.3229,-6.8922,0;3.3728,-8.2015,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;3.3707,-6.5817,0;.868,-1.515,0;;3.0617,-5.6306,0;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;2.781,-7.395,0;4.7288,-8.1875,0;4.7273,-6.5982,0;3.2192,-8.6773,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.5861,-5.7851,0;3.5372,-5.4761,0;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;2.2772,-4.834,0;3.2282,-4.525,0;
Duplicates	ChEBI183362_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183362_p7.sdf