CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107723 (8261)

Formula C₁₂H₁₃N₅O

MW 243.27

InChIKey PGFPDJZKPKEIIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 4

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 0.84

logP 1.9223

PSA 63.91

MR 66.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.52263

PM7_Total_Energy_ev -2872.39205

PM7_Electronic_Energy_ev -19169.37529

PM7_Dipole_Debye 6.05202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 263.9

PM7_COSMO_Volue_cubic_ang 286.45

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.9340256776034237

OPENEYE_Name ~{N}-cyclopropyl-~{N}-(9-cyclopropylpurin-6-yl)formamide

SMILES c1nc2c(c(n1)N(C=O)C3CC3)ncn2C4CC4

Canonical_SMILES O=CN(c1ncnc2c1ncn2C1CC1)C1CC1

InChI 1/C12H13N5O/c18-7-17(9-3-4-9)12-10-11(13-5-14-12)16(6-15-10)8-1-2-8/h5-9H,1-4H2

InChI_3D 1S/C12H13N5O/c18-7-17(9-3-4-9)12-10-11(13-5-14-12)16(6-15-10)8-1-2-8/h5-9H,1-4H2

AuxInfo 1/0/N:7,8,9,10,1,2,6,11,12,3,4,5,13,14,15,16,17,18/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;;s9;s7s8;s9s10;d1s4;s1d5;d2s3;s2s4s11;s5s6s12;d6;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;1.2505,-3.2483,0;2.0983,-3.7786,0;-1.1736,2.8167,0;-2.1584,2.6434,0;2.1348,-2.7774,0;-1.5155,1.875,0;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;.9159,-3.6199,0;.9425,-2.8544,0;2.5873,-3.8831,0;1.9106,-4.242,0;-1.1736,3.3167,0;-.6811,2.7301,0;-2.5917,2.3939,0;-2.3291,3.1134,0;2.63,-2.7082,0;-1.8372,1.4922,0;

Duplicates CHEMBL107723

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107723.sdf

Formula	C₁₂H₁₃N₅O
MW	243.27
InChIKey	PGFPDJZKPKEIIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	4
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	0.84
logP	1.9223
PSA	63.91
MR	66.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.52263
PM7_Total_Energy_ev	-2872.39205
PM7_Electronic_Energy_ev	-19169.37529
PM7_Dipole_Debye	6.05202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	263.9
PM7_COSMO_Volue_cubic_ang	286.45
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.9340256776034237
OPENEYE_Name	~{N}-cyclopropyl-~{N}-(9-cyclopropylpurin-6-yl)formamide
SMILES	c1nc2c(c(n1)N(C=O)C3CC3)ncn2C4CC4
Canonical_SMILES	O=CN(c1ncnc2c1ncn2C1CC1)C1CC1
InChI	1/C12H13N5O/c18-7-17(9-3-4-9)12-10-11(13-5-14-12)16(6-15-10)8-1-2-8/h5-9H,1-4H2
InChI_3D	1S/C12H13N5O/c18-7-17(9-3-4-9)12-10-11(13-5-14-12)16(6-15-10)8-1-2-8/h5-9H,1-4H2
AuxInfo	1/0/N:7,8,9,10,1,2,6,11,12,3,4,5,13,14,15,16,17,18/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;;s9;s7s8;s9s10;d1s4;s1d5;d2s3;s2s4s11;s5s6s12;d6;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;1.2505,-3.2483,0;2.0983,-3.7786,0;-1.1736,2.8167,0;-2.1584,2.6434,0;2.1348,-2.7774,0;-1.5155,1.875,0;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;.9159,-3.6199,0;.9425,-2.8544,0;2.5873,-3.8831,0;1.9106,-4.242,0;-1.1736,3.3167,0;-.6811,2.7301,0;-2.5917,2.3939,0;-2.3291,3.1134,0;2.63,-2.7082,0;-1.8372,1.4922,0;
Duplicates	CHEMBL107723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107723.sdf