CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109639_p7 (10366)

Formula C₁₄H₂₂N₅O

MW 276.36

InChIKey HQJWFUVSIOTUTJ-ACBDSOFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

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 1.28

logP 0.7737

PSA 68.6

MR 83.4057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.11376

PM7_Total_Energy_ev -3236.72389

PM7_Electronic_Energy_ev -25164.462

PM7_Dipole_Debye 8.46359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.578

PM7_LUMO_Energy_ev -4.543

PM7_COSMO_Area_square_ang 303.62

PM7_COSMO_Volue_cubic_ang 339.19

PM7_Electron_Affinity_ev 4.543

PM7_Ionization_Energy_ev 12.578

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -8.5605

PM7_Electronigativity_ev 8.5605

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 9.120368419415058

OPENEYE_Name 1,4-dipropyl-8,9-dihydro-7~{H}-pyrimido[2,1-f]purin-10-ium-5-one

SMILES c1nc2c(n1CCC)C3=[NH+]CCCN3C(=O)N2CCC

Canonical_SMILES CCCn1cnc2c1c1=[NH]CCCn1c(=O)n2CCC

InChI 1/C14H21N5O/c1-3-7-17-10-16-13-11(17)12-15-6-5-9-19(12)14(20)18(13)8-4-2/h10H,3-9H2,1-2H3/p+1/fC14H22N5O/h15H/q+1

InChI_3D 1S/C14H22N5O/c1-3-7-17-10-16-13-11(17)12-15-6-5-9-19(12)14(20)18(13)8-4-2/h10,15H,3-9H2,1-2H3

AuxInfo 1/1/N:9,10,11,12,6,7,13,14,8,1,2,4,3,5,16,15,17,18,19,20/F:m/rA:42nCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;;;s9;s10;s11;s12;d1s3;d4s7;s1s2s13;s3s5s14;s4s5s8;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:3.817,2.5999,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;;0,1.0056,0;.8679,-.4978,0;.8137,4.7334,0;6.0734,-1.4969,0;1.4805,3.9881,0;5.2072,-.9972,0;2.1472,3.2429,0;4.341,-.4975,0;4.224,1.6775,0;.8679,1.5134,0;2.814,2.4976,0;3.4748,.0022,0;1.7371,0,0;2.6037,-1.4989,0;4.0684,3.0321,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8813,0;.5468,-.8811,0;1.1863,5.0668,0;.4411,4.4,0;.4803,5.106,0;6.3232,-1.0638,0;5.8235,-1.93,0;6.5065,-1.7468,0;1.8531,4.3215,0;1.1078,3.6548,0;4.9573,-1.4303,0;5.457,-.5641,0;2.5199,3.5763,0;1.7746,2.9095,0;4.0911,-.9306,0;4.5908,-.0644,0;.8679,2.0134,0;

Duplicates CHEMBL109639_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109639_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109639_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109639_p7.sdf

Formula	C₁₄H₂₂N₅O
MW	276.36
InChIKey	HQJWFUVSIOTUTJ-ACBDSOFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
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	1.28
logP	0.7737
PSA	68.6
MR	83.4057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.11376
PM7_Total_Energy_ev	-3236.72389
PM7_Electronic_Energy_ev	-25164.462
PM7_Dipole_Debye	8.46359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.578
PM7_LUMO_Energy_ev	-4.543
PM7_COSMO_Area_square_ang	303.62
PM7_COSMO_Volue_cubic_ang	339.19
PM7_Electron_Affinity_ev	4.543
PM7_Ionization_Energy_ev	12.578
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-8.5605
PM7_Electronigativity_ev	8.5605
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	9.120368419415058
OPENEYE_Name	1,4-dipropyl-8,9-dihydro-7~{H}-pyrimido[2,1-f]purin-10-ium-5-one
SMILES	c1nc2c(n1CCC)C3=[NH+]CCCN3C(=O)N2CCC
Canonical_SMILES	CCCn1cnc2c1c1=[NH]CCCn1c(=O)n2CCC
InChI	1/C14H21N5O/c1-3-7-17-10-16-13-11(17)12-15-6-5-9-19(12)14(20)18(13)8-4-2/h10H,3-9H2,1-2H3/p+1/fC14H22N5O/h15H/q+1
InChI_3D	1S/C14H22N5O/c1-3-7-17-10-16-13-11(17)12-15-6-5-9-19(12)14(20)18(13)8-4-2/h10,15H,3-9H2,1-2H3
AuxInfo	1/1/N:9,10,11,12,6,7,13,14,8,1,2,4,3,5,16,15,17,18,19,20/F:m/rA:42nCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;;;s9;s10;s11;s12;d1s3;d4s7;s1s2s13;s3s5s14;s4s5s8;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:3.817,2.5999,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;;0,1.0056,0;.8679,-.4978,0;.8137,4.7334,0;6.0734,-1.4969,0;1.4805,3.9881,0;5.2072,-.9972,0;2.1472,3.2429,0;4.341,-.4975,0;4.224,1.6775,0;.8679,1.5134,0;2.814,2.4976,0;3.4748,.0022,0;1.7371,0,0;2.6037,-1.4989,0;4.0684,3.0321,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8813,0;.5468,-.8811,0;1.1863,5.0668,0;.4411,4.4,0;.4803,5.106,0;6.3232,-1.0638,0;5.8235,-1.93,0;6.5065,-1.7468,0;1.8531,4.3215,0;1.1078,3.6548,0;4.9573,-1.4303,0;5.457,-.5641,0;2.5199,3.5763,0;1.7746,2.9095,0;4.0911,-.9306,0;4.5908,-.0644,0;.8679,2.0134,0;
Duplicates	CHEMBL109639_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109639_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109639_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109639_p7.sdf