CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101730_p0_t0 (1860)

Formula C₁₂H₁₂N₆O

MW 256.27

InChIKey BRHVTNIXPRLEBL-IDBSNNSONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 2.0341

PSA 112.74

MR 70.9238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.68879

PM7_Total_Energy_ev -3046.69088

PM7_Electronic_Energy_ev -19822.96617

PM7_Dipole_Debye 3.09914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 272.09

PM7_COSMO_Volue_cubic_ang 286.7

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.0103151326053044

OPENEYE_Name 2-[3-(aminomethyl)anilino]-7~{H}-purin-6-ol

SMILES c1cc(cc(c1)Nc2nc3c(c(n2)O)[nH]cn3)CN

Canonical_SMILES NCc1cccc(c1)Nc1nc(O)c2c(n1)nc[nH]2

InChI 1/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)/f/h14,16,19H

InChI_3D 1S/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,12,5,6,8,7,9,10,11,17,16,13,18,14,15,19/F:m/rA:31nCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;d3s4;d7;s7;;s6;d5s9;s9d11;d10s11;s5s7;s12;s8s11;s10;s1;s2;s3;s4;s5;s12;s12;s16;s17;s17;s18;s19;/rC:-3.4786,-.0096,0;-4.3425,-.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;-4.344,-1.5134,0;.868,-.5079,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-5.2101,-2.0134,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.0761,-2.5133,0;-1.7333,-2.0149,0;0,1,0;-3.48,.4904,0;-4.7759,-.264,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-4.9601,-2.4464,0;-5.46,-1.5803,0;1.9803,.2786,0;-6.0761,-3.0133,0;-6.5091,-2.2633,0;-1.7326,-2.5149,0;-.433,1.25,0;

Duplicates CHEMBL101730_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t0.sdf

Formula	C₁₂H₁₂N₆O
MW	256.27
InChIKey	BRHVTNIXPRLEBL-IDBSNNSONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	2.0341
PSA	112.74
MR	70.9238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.68879
PM7_Total_Energy_ev	-3046.69088
PM7_Electronic_Energy_ev	-19822.96617
PM7_Dipole_Debye	3.09914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	272.09
PM7_COSMO_Volue_cubic_ang	286.7
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.0103151326053044
OPENEYE_Name	2-[3-(aminomethyl)anilino]-7~{H}-purin-6-ol
SMILES	c1cc(cc(c1)Nc2nc3c(c(n2)O)[nH]cn3)CN
Canonical_SMILES	NCc1cccc(c1)Nc1nc(O)c2c(n1)nc[nH]2
InChI	1/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)/f/h14,16,19H
InChI_3D	1S/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,12,5,6,8,7,9,10,11,17,16,13,18,14,15,19/F:m/rA:31nCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;d3s4;d7;s7;;s6;d5s9;s9d11;d10s11;s5s7;s12;s8s11;s10;s1;s2;s3;s4;s5;s12;s12;s16;s17;s17;s18;s19;/rC:-3.4786,-.0096,0;-4.3425,-.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;-4.344,-1.5134,0;.868,-.5079,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-5.2101,-2.0134,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.0761,-2.5133,0;-1.7333,-2.0149,0;0,1,0;-3.48,.4904,0;-4.7759,-.264,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-4.9601,-2.4464,0;-5.46,-1.5803,0;1.9803,.2786,0;-6.0761,-3.0133,0;-6.5091,-2.2633,0;-1.7326,-2.5149,0;-.433,1.25,0;
Duplicates	CHEMBL101730_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t0.sdf