CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109550_p7 (10265)

Formula C₁₄H₂₂N₅O

MW 276.36

InChIKey UOMMYEMWPBVPEJ-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 135.72592

PM7_Total_Energy_ev -3236.77637

PM7_Electronic_Energy_ev -25076.91436

PM7_Dipole_Debye 2.80706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.633

PM7_LUMO_Energy_ev -4.231

PM7_COSMO_Area_square_ang 301.6

PM7_COSMO_Volue_cubic_ang 338.41

PM7_Electron_Affinity_ev 4.231

PM7_Ionization_Energy_ev 12.633

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -8.432

PM7_Electronigativity_ev 8.432

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 8.46210711735301

OPENEYE_Name 3,4-dipropyl-8,9-dihydro-7~{H}-pyrimido[2,1-f]purin-10-ium-5-one

SMILES c1nc2c(n1CCC)N(C(=O)N3C2=[NH+]CCC3)CCC

Canonical_SMILES CCCn1c2n(CCC)cnc2c2=[NH]CCCn2c1=O

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

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

AuxInfo 1/1/N:9,10,11,12,6,7,13,14,8,1,2,4,3,5,16,15,17,19,18,20/F:m/rA:42nCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;;;s9;s10;s11;s12;d1s2;d4s7;s1s3s13;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;7.1564,1.0441,0;6.0734,-1.4969,0;6.1789,1.2552,0;5.2072,-.9972,0;5.2015,1.4664,0;4.341,-.4975,0;2.814,2.4976,0;.8679,1.5134,0;4.224,1.6775,0;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;7.2619,1.5328,0;7.0508,.5553,0;7.6451,.9385,0;6.3232,-1.0638,0;5.8235,-1.93,0;6.5065,-1.7468,0;6.0733,.7665,0;6.2845,1.7439,0;4.9573,-1.4303,0;5.457,-.5641,0;5.0959,.9776,0;5.307,1.9551,0;4.0911,-.9306,0;4.5908,-.0644,0;.8679,2.0134,0;

Duplicates CHEMBL109550_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109550_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109550_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109550_p7.sdf

Formula	C₁₄H₂₂N₅O
MW	276.36
InChIKey	UOMMYEMWPBVPEJ-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	135.72592
PM7_Total_Energy_ev	-3236.77637
PM7_Electronic_Energy_ev	-25076.91436
PM7_Dipole_Debye	2.80706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.633
PM7_LUMO_Energy_ev	-4.231
PM7_COSMO_Area_square_ang	301.6
PM7_COSMO_Volue_cubic_ang	338.41
PM7_Electron_Affinity_ev	4.231
PM7_Ionization_Energy_ev	12.633
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-8.432
PM7_Electronigativity_ev	8.432
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	8.46210711735301
OPENEYE_Name	3,4-dipropyl-8,9-dihydro-7~{H}-pyrimido[2,1-f]purin-10-ium-5-one
SMILES	c1nc2c(n1CCC)N(C(=O)N3C2=[NH+]CCC3)CCC
Canonical_SMILES	CCCn1c2n(CCC)cnc2c2=[NH]CCCn2c1=O
InChI	1/C14H21N5O/c1-3-7-17-10-16-11-12-15-6-5-9-18(12)14(20)19(8-4-2)13(11)17/h10H,3-9H2,1-2H3/p+1/fC14H22N5O/h15H/q+1
InChI_3D	1S/C14H22N5O/c1-3-7-17-10-16-11-12-15-6-5-9-18(12)14(20)19(8-4-2)13(11)17/h10,15H,3-9H2,1-2H3
AuxInfo	1/1/N:9,10,11,12,6,7,13,14,8,1,2,4,3,5,16,15,17,19,18,20/F:m/rA:42nCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;;;s9;s10;s11;s12;d1s2;d4s7;s1s3s13;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;7.1564,1.0441,0;6.0734,-1.4969,0;6.1789,1.2552,0;5.2072,-.9972,0;5.2015,1.4664,0;4.341,-.4975,0;2.814,2.4976,0;.8679,1.5134,0;4.224,1.6775,0;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;7.2619,1.5328,0;7.0508,.5553,0;7.6451,.9385,0;6.3232,-1.0638,0;5.8235,-1.93,0;6.5065,-1.7468,0;6.0733,.7665,0;6.2845,1.7439,0;4.9573,-1.4303,0;5.457,-.5641,0;5.0959,.9776,0;5.307,1.9551,0;4.0911,-.9306,0;4.5908,-.0644,0;.8679,2.0134,0;
Duplicates	CHEMBL109550_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109550_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109550_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109550_p7.sdf