CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111311 (12307)

Formula C₁₄H₁₇N₅O

MW 271.32

InChIKey HZTXJZXVVFTAHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.3875

PSA 63.91

MR 75.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.09507

PM7_Total_Energy_ev -3172.56969

PM7_Electronic_Energy_ev -22814.5564

PM7_Dipole_Debye 6.19029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 295.43

PM7_COSMO_Volue_cubic_ang 327.1

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.908686390708755

OPENEYE_Name ~{N}-[9-(cyclobutylmethyl)purin-6-yl]-~{N}-cyclopropyl-formamide

SMILES c1nc2c(c(n1)N(C=O)C3CC3)ncn2CC4CCC4

Canonical_SMILES O=CN(c1ncnc2c1ncn2CC1CCC1)C1CC1

InChI 1/C14H17N5O/c20-9-19(11-4-5-11)14-12-13(15-7-16-14)18(8-17-12)6-10-2-1-3-10/h7-11H,1-6H2

InChI_3D 1S/C14H17N5O/c20-9-19(11-4-5-11)14-12-13(15-7-16-14)18(8-17-12)6-10-2-1-3-10/h7-11H,1-6H2

AuxInfo 1/0/N:7,8,9,10,11,14,1,2,6,12,13,3,4,5,15,16,17,18,19,20/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;;s10;s8s9;s10s11;s12;d1s4;s1d5;d2s3;s2s4s14;s5s6s13;d6;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;3.7038,-4.3705,0;3.3948,-3.4195,0;2.7527,-4.6795,0;-1.1736,2.8167,0;-2.1584,2.6434,0;2.4437,-3.7284,0;-1.5155,1.875,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7321,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.866,2,0;3.8583,-4.8461,0;4.1793,-4.2161,0;3.8703,-3.265,0;3.2403,-2.9439,0;2.2772,-4.834,0;2.9072,-5.1551,0;-1.1736,3.3167,0;-.6811,2.7301,0;-2.5917,2.3939,0;-2.3291,3.1134,0;1.9682,-3.8829,0;-1.8372,1.4922,0;2.6103,-2.6229,0;1.6592,-2.9319,0;

Duplicates CHEMBL111311

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111311.sdf

Formula	C₁₄H₁₇N₅O
MW	271.32
InChIKey	HZTXJZXVVFTAHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.3875
PSA	63.91
MR	75.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.09507
PM7_Total_Energy_ev	-3172.56969
PM7_Electronic_Energy_ev	-22814.5564
PM7_Dipole_Debye	6.19029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	295.43
PM7_COSMO_Volue_cubic_ang	327.1
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.908686390708755
OPENEYE_Name	~{N}-[9-(cyclobutylmethyl)purin-6-yl]-~{N}-cyclopropyl-formamide
SMILES	c1nc2c(c(n1)N(C=O)C3CC3)ncn2CC4CCC4
Canonical_SMILES	O=CN(c1ncnc2c1ncn2CC1CCC1)C1CC1
InChI	1/C14H17N5O/c20-9-19(11-4-5-11)14-12-13(15-7-16-14)18(8-17-12)6-10-2-1-3-10/h7-11H,1-6H2
InChI_3D	1S/C14H17N5O/c20-9-19(11-4-5-11)14-12-13(15-7-16-14)18(8-17-12)6-10-2-1-3-10/h7-11H,1-6H2
AuxInfo	1/0/N:7,8,9,10,11,14,1,2,6,12,13,3,4,5,15,16,17,18,19,20/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;;s10;s8s9;s10s11;s12;d1s4;s1d5;d2s3;s2s4s14;s5s6s13;d6;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;3.7038,-4.3705,0;3.3948,-3.4195,0;2.7527,-4.6795,0;-1.1736,2.8167,0;-2.1584,2.6434,0;2.4437,-3.7284,0;-1.5155,1.875,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7321,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.866,2,0;3.8583,-4.8461,0;4.1793,-4.2161,0;3.8703,-3.265,0;3.2403,-2.9439,0;2.2772,-4.834,0;2.9072,-5.1551,0;-1.1736,3.3167,0;-.6811,2.7301,0;-2.5917,2.3939,0;-2.3291,3.1134,0;1.9682,-3.8829,0;-1.8372,1.4922,0;2.6103,-2.6229,0;1.6592,-2.9319,0;
Duplicates	CHEMBL111311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111311.sdf