CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106383_t0 (6718)

Formula C₁₆H₁₄N₆O

MW 306.33

InChIKey ROWVTKSVAKQZPC-WFNDBMBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.5085

PSA 115.73

MR 89.9265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.16687

PM7_Total_Energy_ev -3564.51935

PM7_Electronic_Energy_ev -25860.73731

PM7_Dipole_Debye 7.07922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.948

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 313.84

PM7_COSMO_Volue_cubic_ang 340.4

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 7.948

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 2.621837312604109

OPENEYE_Name 8-(4-methoxy-1-naphthyl)-3~{H}-purine-2,6-diamine

SMILES c1ccc2c(c1)c(ccc2OC)c3nc-4c(nc([nH]c4n3)N)N

Canonical_SMILES COc1ccc(c2c1cccc2)c1nc2c(n1)c(N)nc([nH]2)N

InChI 1/C16H14N6O/c1-23-11-7-6-10(8-4-2-3-5-9(8)11)14-19-12-13(17)20-16(18)22-15(12)21-14/h2-7H,1H3,(H5,17,18,19,20,21,22)/f/h22H,17-18H2

InChI_3D 1S/C16H14N6O/c1-23-11-7-6-10(8-4-2-3-5-9(8)11)14-19-12-13(17)20-16(18)22-15(12)21-14/h2-7H,1H3,(H5,17,18,19,20,21,22)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,10,12,13,11,14,15,21,22,17,19,18,20,23/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;;d12;s12;;;d11s12;s11d14;s13d15;s14s15;s13;s15;s10s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s20;s21;s21;s22;s22;/rC:3.9165,-3.6153,0;4.9222,-3.6153,0;3.4188,-2.7473,0;5.4301,-2.7475,0;3.919,-.1405,0;4.9247,-.1418,0;3.9166,-1.8782,0;4.9223,-1.8795,0;3.4178,-1.0114,0;5.4291,-1.0142,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;6.9315,-.1522,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;6.4291,-1.0169,0;3.6659,-4.0479,0;5.171,-4.0491,0;2.9188,-2.7475,0;5.9301,-2.7475,0;3.6689,.2925,0;5.1748,.2911,0;6.4991,.0989,0;7.3638,-.4034,0;7.1826,.2801,0;-.0003,-2.5116,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL106383_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106383_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106383_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106383_t0.sdf

Formula	C₁₆H₁₄N₆O
MW	306.33
InChIKey	ROWVTKSVAKQZPC-WFNDBMBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.5085
PSA	115.73
MR	89.9265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.16687
PM7_Total_Energy_ev	-3564.51935
PM7_Electronic_Energy_ev	-25860.73731
PM7_Dipole_Debye	7.07922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.948
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	313.84
PM7_COSMO_Volue_cubic_ang	340.4
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	7.948
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	2.621837312604109
OPENEYE_Name	8-(4-methoxy-1-naphthyl)-3~{H}-purine-2,6-diamine
SMILES	c1ccc2c(c1)c(ccc2OC)c3nc-4c(nc([nH]c4n3)N)N
Canonical_SMILES	COc1ccc(c2c1cccc2)c1nc2c(n1)c(N)nc([nH]2)N
InChI	1/C16H14N6O/c1-23-11-7-6-10(8-4-2-3-5-9(8)11)14-19-12-13(17)20-16(18)22-15(12)21-14/h2-7H,1H3,(H5,17,18,19,20,21,22)/f/h22H,17-18H2
InChI_3D	1S/C16H14N6O/c1-23-11-7-6-10(8-4-2-3-5-9(8)11)14-19-12-13(17)20-16(18)22-15(12)21-14/h2-7H,1H3,(H5,17,18,19,20,21,22)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,10,12,13,11,14,15,21,22,17,19,18,20,23/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;;d12;s12;;;d11s12;s11d14;s13d15;s14s15;s13;s15;s10s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s20;s21;s21;s22;s22;/rC:3.9165,-3.6153,0;4.9222,-3.6153,0;3.4188,-2.7473,0;5.4301,-2.7475,0;3.919,-.1405,0;4.9247,-.1418,0;3.9166,-1.8782,0;4.9223,-1.8795,0;3.4178,-1.0114,0;5.4291,-1.0142,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;6.9315,-.1522,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;6.4291,-1.0169,0;3.6659,-4.0479,0;5.171,-4.0491,0;2.9188,-2.7475,0;5.9301,-2.7475,0;3.6689,.2925,0;5.1748,.2911,0;6.4991,.0989,0;7.3638,-.4034,0;7.1826,.2801,0;-.0003,-2.5116,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL106383_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106383_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106383_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106383_t0.sdf