CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109427_p0 (10128)

Formula C₁₅H₂₃N₅O

MW 289.38

InChIKey MJMHIAXKVKFJNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 0.9496

PSA 57.11

MR 87.25

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.94753

PM7_Total_Energy_ev -3378.77003

PM7_Electronic_Energy_ev -26836.18822

PM7_Dipole_Debye 5.72995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 313.24

PM7_COSMO_Volue_cubic_ang 356.04

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.0385

PM7_Electronigativity_ev 4.0385

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 1.8727158399356987

OPENEYE_Name 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one

SMILES c1nc2c(n1CCC)N(C(=O)N3C2=NCCCC3)CCC

Canonical_SMILES CCCn1c2n(CCC)cnc2c2=NCCCCn2c1=O

InChI 1/C15H23N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11H,3-10H2,1-2H3

InChI_3D 1S/C15H23N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11H,3-10H2,1-2H3

AuxInfo 1/0/N:10,11,12,13,6,7,8,14,15,9,1,2,4,3,5,17,16,18,20,19,21/rA:44nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;;s10;s11;s12;s13;d1s2;d4s8;s1s3s14;s3s5s15;s4s5s9;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;.5,-1.5388,0;1.309,-.9511,0;.6045,-2.5334,0;2.3271,-2.3523,0;.1703,-4.738,0;1.1698,-4.7081,0;-.4763,-3.9752,0;1.7697,-3.9079,0;2.7634,2.4271,0;4.6496,.4056,0;2.1756,1.618,0;3.8406,-.1822,0;1.5878,.809,0;3.0316,-.77,0;-.309,-.9511,0;-.2831,-2.994,0;1,0,0;2.2226,-1.3578,0;1.5181,-2.9401,0;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;2.3588,2.7209,0;3.1679,2.1332,0;3.0572,2.8316,0;4.9435,.0011,0;4.3557,.8101,0;5.0541,.6995,0;2.5801,1.3241,0;1.7711,1.9119,0;4.1345,-.5867,0;3.5467,.2223,0;1.9923,.5151,0;1.1833,1.1029,0;3.3255,-1.1745,0;2.7377,-.3655,0;

Duplicates CHEMBL109427_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p0.sdf

Formula	C₁₅H₂₃N₅O
MW	289.38
InChIKey	MJMHIAXKVKFJNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	0.9496
PSA	57.11
MR	87.25
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.94753
PM7_Total_Energy_ev	-3378.77003
PM7_Electronic_Energy_ev	-26836.18822
PM7_Dipole_Debye	5.72995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	313.24
PM7_COSMO_Volue_cubic_ang	356.04
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.0385
PM7_Electronigativity_ev	4.0385
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	1.8727158399356987
OPENEYE_Name	3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
SMILES	c1nc2c(n1CCC)N(C(=O)N3C2=NCCCC3)CCC
Canonical_SMILES	CCCn1c2n(CCC)cnc2c2=NCCCCn2c1=O
InChI	1/C15H23N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11H,3-10H2,1-2H3
InChI_3D	1S/C15H23N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11H,3-10H2,1-2H3
AuxInfo	1/0/N:10,11,12,13,6,7,8,14,15,9,1,2,4,3,5,17,16,18,20,19,21/rA:44nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;;s10;s11;s12;s13;d1s2;d4s8;s1s3s14;s3s5s15;s4s5s9;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;.5,-1.5388,0;1.309,-.9511,0;.6045,-2.5334,0;2.3271,-2.3523,0;.1703,-4.738,0;1.1698,-4.7081,0;-.4763,-3.9752,0;1.7697,-3.9079,0;2.7634,2.4271,0;4.6496,.4056,0;2.1756,1.618,0;3.8406,-.1822,0;1.5878,.809,0;3.0316,-.77,0;-.309,-.9511,0;-.2831,-2.994,0;1,0,0;2.2226,-1.3578,0;1.5181,-2.9401,0;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;2.3588,2.7209,0;3.1679,2.1332,0;3.0572,2.8316,0;4.9435,.0011,0;4.3557,.8101,0;5.0541,.6995,0;2.5801,1.3241,0;1.7711,1.9119,0;4.1345,-.5867,0;3.5467,.2223,0;1.9923,.5151,0;1.1833,1.1029,0;3.3255,-1.1745,0;2.7377,-.3655,0;
Duplicates	CHEMBL109427_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p0.sdf