CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109427_p7 (10129)

Formula C₁₅H₂₄N₅O

MW 290.39

InChIKey MJMHIAXKVKFJNP-BCGQPYNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.1638

PSA 68.6

MR 88.2127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.3101

PM7_Total_Energy_ev -3386.60609

PM7_Electronic_Energy_ev -27235.30402

PM7_Dipole_Debye 2.36791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.58

PM7_LUMO_Energy_ev -4.169

PM7_COSMO_Area_square_ang 315.08

PM7_COSMO_Volue_cubic_ang 357.77

PM7_Electron_Affinity_ev 4.169

PM7_Ionization_Energy_ev 12.58

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -8.3745

PM7_Electronigativity_ev 8.3745

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 8.338158393770064

OPENEYE_Name 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-11-ium-5-one

SMILES c1nc2c(n1CCC)N(C(=O)N3C2=[NH+]CCCC3)CCC

Canonical_SMILES CCCn1c2n(CCC)cnc2c2=[NH]CCCCn2c1=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/p+1/fC15H24N5O/h16H/q+1

InChI_3D 1S/C15H24N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11,16H,3-10H2,1-2H3

AuxInfo 1/1/N:10,11,12,13,6,7,8,14,15,9,1,2,4,3,5,17,16,18,20,19,21/F:m/rA:45nCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-.6831,-2.6941,0;

Duplicates CHEMBL109427_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p7.sdf

Formula	C₁₅H₂₄N₅O
MW	290.39
InChIKey	MJMHIAXKVKFJNP-BCGQPYNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.1638
PSA	68.6
MR	88.2127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.3101
PM7_Total_Energy_ev	-3386.60609
PM7_Electronic_Energy_ev	-27235.30402
PM7_Dipole_Debye	2.36791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.58
PM7_LUMO_Energy_ev	-4.169
PM7_COSMO_Area_square_ang	315.08
PM7_COSMO_Volue_cubic_ang	357.77
PM7_Electron_Affinity_ev	4.169
PM7_Ionization_Energy_ev	12.58
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-8.3745
PM7_Electronigativity_ev	8.3745
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	8.338158393770064
OPENEYE_Name	3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-11-ium-5-one
SMILES	c1nc2c(n1CCC)N(C(=O)N3C2=[NH+]CCCC3)CCC
Canonical_SMILES	CCCn1c2n(CCC)cnc2c2=[NH]CCCCn2c1=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/p+1/fC15H24N5O/h16H/q+1
InChI_3D	1S/C15H24N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11,16H,3-10H2,1-2H3
AuxInfo	1/1/N:10,11,12,13,6,7,8,14,15,9,1,2,4,3,5,17,16,18,20,19,21/F:m/rA:45nCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-.6831,-2.6941,0;
Duplicates	CHEMBL109427_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109427_p7.sdf