CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108884_p0_t1 (9505)

Formula C₁₂H₁₇N₅O

MW 247.3

InChIKey QMKGOZJXHYGMFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.3467

PSA 64.74

MR 73.6667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.13245

PM7_Total_Energy_ev -2928.91794

PM7_Electronic_Energy_ev -21109.18921

PM7_Dipole_Debye 6.55215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 258.9

PM7_COSMO_Volue_cubic_ang 290.81

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 2.58900561066336

OPENEYE_Name 4-propyl-8,9,10,11-tetrahydro-7~{H}-[1,3]diazepino[2,1-f]purin-5-one

SMILES c1nc-2c3n(c(=O)n(c2n1)CCC)CCCCN3

Canonical_SMILES CCCn1c2ncnc2c2n(c1=O)CCCCN2

InChI 1/C12H17N5O/c1-2-6-16-11-9(14-8-15-11)10-13-5-3-4-7-17(10)12(16)18/h8,13H,2-7H2,1H3

InChI_3D 1S/C12H17N5O/c1-2-6-16-11-9(14-8-15-11)10-13-5-3-4-7-17(10)12(16)18/h8,13H,2-7H2,1H3

AuxInfo 1/0/N:10,11,6,7,8,12,9,1,2,3,4,5,15,13,14,17,16,18/rA:35nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s10;s11;d1s2;s1d4;s3s8;s3s5s9;s4s5s12;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:;.5,-1.5388,0;.6045,-2.5334,0;1.309,-.9511,0;2.3271,-2.3523,0;.1703,-4.738,0;1.1698,-4.7081,0;-.4763,-3.9752,0;1.7697,-3.9079,0;4.6496,.4056,0;3.8406,-.1822,0;3.0316,-.77,0;-.309,-.9511,0;1,0,0;-.2831,-2.994,0;1.5181,-2.9401,0;2.2226,-1.3578,0;3.2406,-2.7591,0;-.2939,.4045,0;.2961,-5.2219,0;-.2735,-4.9683,0;1.6266,-4.9114,0;1.0732,-5.1986,0;-.7762,-4.3752,0;-.9331,-3.7718,0;2.2135,-3.6776,0;2.093,-4.2893,0;4.3557,.8101,0;4.9435,.0011,0;5.0541,.6995,0;4.1345,-.5867,0;3.5467,.2223,0;3.3255,-1.1745,0;2.7377,-.3655,0;-.6831,-2.6941,0;

Duplicates CHEMBL108884_p0_t1;CHEMBL108884_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p0_t1.sdf

Formula	C₁₂H₁₇N₅O
MW	247.3
InChIKey	QMKGOZJXHYGMFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.3467
PSA	64.74
MR	73.6667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.13245
PM7_Total_Energy_ev	-2928.91794
PM7_Electronic_Energy_ev	-21109.18921
PM7_Dipole_Debye	6.55215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	258.9
PM7_COSMO_Volue_cubic_ang	290.81
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	2.58900561066336
OPENEYE_Name	4-propyl-8,9,10,11-tetrahydro-7~{H}-[1,3]diazepino[2,1-f]purin-5-one
SMILES	c1nc-2c3n(c(=O)n(c2n1)CCC)CCCCN3
Canonical_SMILES	CCCn1c2ncnc2c2n(c1=O)CCCCN2
InChI	1/C12H17N5O/c1-2-6-16-11-9(14-8-15-11)10-13-5-3-4-7-17(10)12(16)18/h8,13H,2-7H2,1H3
InChI_3D	1S/C12H17N5O/c1-2-6-16-11-9(14-8-15-11)10-13-5-3-4-7-17(10)12(16)18/h8,13H,2-7H2,1H3
AuxInfo	1/0/N:10,11,6,7,8,12,9,1,2,3,4,5,15,13,14,17,16,18/rA:35nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s10;s11;d1s2;s1d4;s3s8;s3s5s9;s4s5s12;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:;.5,-1.5388,0;.6045,-2.5334,0;1.309,-.9511,0;2.3271,-2.3523,0;.1703,-4.738,0;1.1698,-4.7081,0;-.4763,-3.9752,0;1.7697,-3.9079,0;4.6496,.4056,0;3.8406,-.1822,0;3.0316,-.77,0;-.309,-.9511,0;1,0,0;-.2831,-2.994,0;1.5181,-2.9401,0;2.2226,-1.3578,0;3.2406,-2.7591,0;-.2939,.4045,0;.2961,-5.2219,0;-.2735,-4.9683,0;1.6266,-4.9114,0;1.0732,-5.1986,0;-.7762,-4.3752,0;-.9331,-3.7718,0;2.2135,-3.6776,0;2.093,-4.2893,0;4.3557,.8101,0;4.9435,.0011,0;5.0541,.6995,0;4.1345,-.5867,0;3.5467,.2223,0;3.3255,-1.1745,0;2.7377,-.3655,0;-.6831,-2.6941,0;
Duplicates	CHEMBL108884_p0_t1;CHEMBL108884_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p0_t1.sdf