CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111466_p7_t0 (12495)

Formula C₁₀H₁₄N₅O

MW 220.25

InChIKey WXRBXWOIJFGGCJ-LKBAZVOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.4998

PSA 79.46

MR 64.0834

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.78562

PM7_Total_Energy_ev -2636.3311

PM7_Electronic_Energy_ev -17374.90052

PM7_Dipole_Debye 10.03677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.041

PM7_LUMO_Energy_ev -4.945

PM7_COSMO_Area_square_ang 239.5

PM7_COSMO_Volue_cubic_ang 253.97

PM7_Electron_Affinity_ev 4.945

PM7_Ionization_Energy_ev 13.041

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -8.993

PM7_Electronigativity_ev 8.993

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 9.989383522727273

OPENEYE_Name 4-propyl-7,8-dihydro-1~{H}-imidazo[2,1-f]purin-9-ium-5-one

SMILES c1nc2c([nH]1)C3=[NH+]CCN3C(=O)N2CCC

Canonical_SMILES CCCn1c(=O)n2CC[NH]=c2c2c1nc[nH]2

InChI 1/C10H13N5O/c1-2-4-14-9-7(12-6-13-9)8-11-3-5-15(8)10(14)16/h6H,2-5H2,1H3,(H,12,13)/p+1/fC10H14N5O/h11-12H/q+1

InChI_3D 1S/C10H14N5O/c1-2-4-14-9-7(12-6-13-9)8-11-3-5-15(8)10(14)16/h6,11H,2-5H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,9,6,10,7,1,2,4,3,5,12,13,11,14,15,16/F:m/rA:30nCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s9;d1s3;d4s6;s1s2;s3s5s10;s4s5s7;d5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s13;s12;/rC:;1.5812,.3442,0;1.077,1.2078,0;2.5895,.3345,0;2.5923,2.0818,0;4.1854,-.0047,0;4.0799,.9981,0;.0867,4.6814,0;.5858,3.8149,0;1.0849,2.9483,0;.0999,.9951,0;3.2641,-.4148,0;.9156,-.4022,0;1.584,2.0818,0;3.0937,1.2078,0;3.0935,2.9471,0;-.4318,-.2521,0;4.6745,.0993,0;4.3399,-.4802,0;4.1322,1.4954,0;4.5799,.9981,0;-.3466,4.4319,0;.5199,4.931,0;-.1629,5.1147,0;1.019,4.0644,0;.1525,3.5653,0;1.5182,3.1979,0;.6516,2.6988,0;1.0219,-.8908,0;3.1601,-.9039,0;

Duplicates CHEMBL111466_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p7_t0.sdf

Formula	C₁₀H₁₄N₅O
MW	220.25
InChIKey	WXRBXWOIJFGGCJ-LKBAZVOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.4998
PSA	79.46
MR	64.0834
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.78562
PM7_Total_Energy_ev	-2636.3311
PM7_Electronic_Energy_ev	-17374.90052
PM7_Dipole_Debye	10.03677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.041
PM7_LUMO_Energy_ev	-4.945
PM7_COSMO_Area_square_ang	239.5
PM7_COSMO_Volue_cubic_ang	253.97
PM7_Electron_Affinity_ev	4.945
PM7_Ionization_Energy_ev	13.041
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-8.993
PM7_Electronigativity_ev	8.993
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	9.989383522727273
OPENEYE_Name	4-propyl-7,8-dihydro-1~{H}-imidazo[2,1-f]purin-9-ium-5-one
SMILES	c1nc2c([nH]1)C3=[NH+]CCN3C(=O)N2CCC
Canonical_SMILES	CCCn1c(=O)n2CC[NH]=c2c2c1nc[nH]2
InChI	1/C10H13N5O/c1-2-4-14-9-7(12-6-13-9)8-11-3-5-15(8)10(14)16/h6H,2-5H2,1H3,(H,12,13)/p+1/fC10H14N5O/h11-12H/q+1
InChI_3D	1S/C10H14N5O/c1-2-4-14-9-7(12-6-13-9)8-11-3-5-15(8)10(14)16/h6,11H,2-5H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,9,6,10,7,1,2,4,3,5,12,13,11,14,15,16/F:m/rA:30nCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s9;d1s3;d4s6;s1s2;s3s5s10;s4s5s7;d5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s13;s12;/rC:;1.5812,.3442,0;1.077,1.2078,0;2.5895,.3345,0;2.5923,2.0818,0;4.1854,-.0047,0;4.0799,.9981,0;.0867,4.6814,0;.5858,3.8149,0;1.0849,2.9483,0;.0999,.9951,0;3.2641,-.4148,0;.9156,-.4022,0;1.584,2.0818,0;3.0937,1.2078,0;3.0935,2.9471,0;-.4318,-.2521,0;4.6745,.0993,0;4.3399,-.4802,0;4.1322,1.4954,0;4.5799,.9981,0;-.3466,4.4319,0;.5199,4.931,0;-.1629,5.1147,0;1.019,4.0644,0;.1525,3.5653,0;1.5182,3.1979,0;.6516,2.6988,0;1.0219,-.8908,0;3.1601,-.9039,0;
Duplicates	CHEMBL111466_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p7_t0.sdf