CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103645_t1 (3756)

Formula C₁₂H₁₀BrN₅O

MW 320.15

InChIKey CWEQKRIIECOKPT-AQCGAFNYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

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 1.53

logP 2.3577

PSA 86.46

MR 76.8891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.54628

PM7_Total_Energy_ev -3056.56248

PM7_Electronic_Energy_ev -19592.30852

PM7_Dipole_Debye 3.27229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 286.94

PM7_COSMO_Volue_cubic_ang 302.75

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 2.8351942347497867

OPENEYE_Name 2-[3-(bromomethyl)anilino]-1,7-dihydropurin-6-one

SMILES c1cc(cc(c1)Nc2nc3c(c(=O)[nH]2)[nH]cn3)CBr

Canonical_SMILES BrCc1cccc(c1)Nc1nc2nc[nH]c2c(=O)[nH]1

InChI 1/C12H10BrN5O/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,5H2,(H3,14,15,16,17,18,19)/f/h14,16,18H

InChI_3D 1S/C12H10BrN5O/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,5H2,(H3,14,15,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,12,7,5,6,8,10,9,11,19,13,14,17,15,16,18/F:m/rA:29nCCCCCCCCCCCCNNNNNOBrHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d8;;s5;s7s8;d7s10;s10d11;s9s11;s6s11;d9;s12;s1;s2;s3;s4;s7;s12;s12;s13;s16;s17;/rC:-.8623,-4.5266,0;-1.7291,-5.0253,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;-2.5973,-4.529,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;-3.4619,-5.0315,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-4.3265,-5.534,0;-.4293,-4.7766,0;-1.7284,-5.5253,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;-3.7131,-4.5992,0;-3.2107,-5.4638,0;1.9803,.2786,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103645_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103645_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103645_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103645_t1.sdf

Formula	C₁₂H₁₀BrN₅O
MW	320.15
InChIKey	CWEQKRIIECOKPT-AQCGAFNYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
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	1.53
logP	2.3577
PSA	86.46
MR	76.8891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.54628
PM7_Total_Energy_ev	-3056.56248
PM7_Electronic_Energy_ev	-19592.30852
PM7_Dipole_Debye	3.27229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	286.94
PM7_COSMO_Volue_cubic_ang	302.75
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	2.8351942347497867
OPENEYE_Name	2-[3-(bromomethyl)anilino]-1,7-dihydropurin-6-one
SMILES	c1cc(cc(c1)Nc2nc3c(c(=O)[nH]2)[nH]cn3)CBr
Canonical_SMILES	BrCc1cccc(c1)Nc1nc2nc[nH]c2c(=O)[nH]1
InChI	1/C12H10BrN5O/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,5H2,(H3,14,15,16,17,18,19)/f/h14,16,18H
InChI_3D	1S/C12H10BrN5O/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,5H2,(H3,14,15,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,12,7,5,6,8,10,9,11,19,13,14,17,15,16,18/F:m/rA:29nCCCCCCCCCCCCNNNNNOBrHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d8;;s5;s7s8;d7s10;s10d11;s9s11;s6s11;d9;s12;s1;s2;s3;s4;s7;s12;s12;s13;s16;s17;/rC:-.8623,-4.5266,0;-1.7291,-5.0253,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;-2.5973,-4.529,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;-3.4619,-5.0315,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-4.3265,-5.534,0;-.4293,-4.7766,0;-1.7284,-5.5253,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;-3.7131,-4.5992,0;-3.2107,-5.4638,0;1.9803,.2786,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103645_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103645_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103645_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103645_t1.sdf