CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111071_p0_t1 (12009)

Formula C₁₁H₁₅N₅O

MW 233.27

InChIKey FJGVOQZTTFVXOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

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 0.52

logP 0.9566

PSA 64.74

MR 68.8597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.03874

PM7_Total_Energy_ev -2779.16544

PM7_Electronic_Energy_ev -19117.65632

PM7_Dipole_Debye 6.6165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 244.78

PM7_COSMO_Volue_cubic_ang 269.06

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.5825530022238694

OPENEYE_Name 4-propyl-7,8,9,10-tetrahydropyrimido[2,1-f]purin-5-one

SMILES c1nc-2c3n(c(=O)n(c2n1)CCC)CCCN3

Canonical_SMILES CCCn1c2ncnc2c2n(c1=O)CCCN2

InChI 1/C11H15N5O/c1-2-5-15-10-8(13-7-14-10)9-12-4-3-6-16(9)11(15)17/h7,12H,2-6H2,1H3

InChI_3D 1S/C11H15N5O/c1-2-5-15-10-8(13-7-14-10)9-12-4-3-6-16(9)11(15)17/h7,12H,2-6H2,1H3

AuxInfo 1/0/N:9,10,6,7,11,8,1,2,3,4,5,14,12,13,16,15,17/rA:32nCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;;s9;s10;d1s2;s1d4;s3s7;s3s5s8;s4s5s11;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;/rC:3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6038,-.4989,0;;0,1.0056,0;.8679,-.4978,0;6.0734,-1.4969,0;5.2072,-.9972,0;4.341,-.4975,0;2.814,2.4976,0;4.224,1.6775,0;.8679,1.5134,0;1.7371,0,0;3.4748,.0022,0;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;6.3232,-1.0638,0;5.8235,-1.93,0;6.5065,-1.7468,0;5.457,-.5641,0;4.9573,-1.4303,0;4.5908,-.0644,0;4.0911,-.9306,0;.8679,2.0134,0;

Duplicates CHEMBL111071_p0_t1;CHEMBL111071_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p0_t1.sdf

Formula	C₁₁H₁₅N₅O
MW	233.27
InChIKey	FJGVOQZTTFVXOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
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	0.52
logP	0.9566
PSA	64.74
MR	68.8597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.03874
PM7_Total_Energy_ev	-2779.16544
PM7_Electronic_Energy_ev	-19117.65632
PM7_Dipole_Debye	6.6165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	244.78
PM7_COSMO_Volue_cubic_ang	269.06
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.5825530022238694
OPENEYE_Name	4-propyl-7,8,9,10-tetrahydropyrimido[2,1-f]purin-5-one
SMILES	c1nc-2c3n(c(=O)n(c2n1)CCC)CCCN3
Canonical_SMILES	CCCn1c2ncnc2c2n(c1=O)CCCN2
InChI	1/C11H15N5O/c1-2-5-15-10-8(13-7-14-10)9-12-4-3-6-16(9)11(15)17/h7,12H,2-6H2,1H3
InChI_3D	1S/C11H15N5O/c1-2-5-15-10-8(13-7-14-10)9-12-4-3-6-16(9)11(15)17/h7,12H,2-6H2,1H3
AuxInfo	1/0/N:9,10,6,7,11,8,1,2,3,4,5,14,12,13,16,15,17/rA:32nCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;;s9;s10;d1s2;s1d4;s3s7;s3s5s8;s4s5s11;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;/rC:3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6038,-.4989,0;;0,1.0056,0;.8679,-.4978,0;6.0734,-1.4969,0;5.2072,-.9972,0;4.341,-.4975,0;2.814,2.4976,0;4.224,1.6775,0;.8679,1.5134,0;1.7371,0,0;3.4748,.0022,0;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;6.3232,-1.0638,0;5.8235,-1.93,0;6.5065,-1.7468,0;5.457,-.5641,0;4.9573,-1.4303,0;4.5908,-.0644,0;4.0911,-.9306,0;.8679,2.0134,0;
Duplicates	CHEMBL111071_p0_t1;CHEMBL111071_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p0_t1.sdf