CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101651_t1 (1766)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey VZTHIVFIPCEWJI-LFJVJVDBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.4153

PSA 86.46

MR 78.6331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.82917

PM7_Total_Energy_ev -3147.66078

PM7_Electronic_Energy_ev -21166.1904

PM7_Dipole_Debye 3.6003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 298.05

PM7_COSMO_Volue_cubic_ang 314.72

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 2.7085353409505286

OPENEYE_Name 2-(4-propylanilino)-1,7-dihydropurin-6-one

SMILES c1cc(ccc1CCC)Nc2nc3c(c(=O)[nH]2)[nH]cn3

Canonical_SMILES CCCc1ccc(cc1)Nc1nc2nc[nH]c2c(=O)[nH]1

InChI 1/C14H15N5O/c1-2-3-9-4-6-10(7-5-9)17-14-18-12-11(13(20)19-14)15-8-16-12/h4-8H,2-3H2,1H3,(H3,15,16,17,18,19,20)/f/h15,17,19H

InChI_3D 1S/C14H15N5O/c1-2-3-9-4-6-10(7-5-9)17-14-18-12-11(13(20)19-14)15-8-16-12/h4-8H,2-3H2,1H3,(H3,15,16,17,18,19,20)

AuxInfo 1/1/N:12,14,13,1,2,3,4,5,6,8,7,9,10,11,18,15,19,16,17,20/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s6;s12s13;d5s9;s9d11;s10s11;s5s7;s8s11;d10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:-.8623,-4.5266,0;-2.5973,-4.529,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;2.4178,-1.0115,0;-1.7291,-5.0253,0;.868,-.5079,0;-1.7319,-3.0149,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7249,-8.0253,0;-1.7277,-6.0253,0;-1.7263,-7.0253,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-.4293,-4.7766,0;-3.0296,-4.7803,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;-2.2249,-8.026,0;-1.2249,-8.0246,0;-1.7242,-8.5253,0;-2.2277,-6.026,0;-1.2277,-6.0246,0;-1.2263,-7.0246,0;-2.2263,-7.026,0;-1.3017,-.2592,0;1.9803,.2786,0;-2.1667,-1.7655,0;

Duplicates CHEMBL101651_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t1.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	VZTHIVFIPCEWJI-LFJVJVDBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.4153
PSA	86.46
MR	78.6331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.82917
PM7_Total_Energy_ev	-3147.66078
PM7_Electronic_Energy_ev	-21166.1904
PM7_Dipole_Debye	3.6003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	298.05
PM7_COSMO_Volue_cubic_ang	314.72
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	2.7085353409505286
OPENEYE_Name	2-(4-propylanilino)-1,7-dihydropurin-6-one
SMILES	c1cc(ccc1CCC)Nc2nc3c(c(=O)[nH]2)[nH]cn3
Canonical_SMILES	CCCc1ccc(cc1)Nc1nc2nc[nH]c2c(=O)[nH]1
InChI	1/C14H15N5O/c1-2-3-9-4-6-10(7-5-9)17-14-18-12-11(13(20)19-14)15-8-16-12/h4-8H,2-3H2,1H3,(H3,15,16,17,18,19,20)/f/h15,17,19H
InChI_3D	1S/C14H15N5O/c1-2-3-9-4-6-10(7-5-9)17-14-18-12-11(13(20)19-14)15-8-16-12/h4-8H,2-3H2,1H3,(H3,15,16,17,18,19,20)
AuxInfo	1/1/N:12,14,13,1,2,3,4,5,6,8,7,9,10,11,18,15,19,16,17,20/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s6;s12s13;d5s9;s9d11;s10s11;s5s7;s8s11;d10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:-.8623,-4.5266,0;-2.5973,-4.529,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;2.4178,-1.0115,0;-1.7291,-5.0253,0;.868,-.5079,0;-1.7319,-3.0149,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7249,-8.0253,0;-1.7277,-6.0253,0;-1.7263,-7.0253,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-.4293,-4.7766,0;-3.0296,-4.7803,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;-2.2249,-8.026,0;-1.2249,-8.0246,0;-1.7242,-8.5253,0;-2.2277,-6.026,0;-1.2277,-6.0246,0;-1.2263,-7.0246,0;-2.2263,-7.026,0;-1.3017,-.2592,0;1.9803,.2786,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL101651_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t1.sdf