CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101020_t0 (1079)

Formula C₁₂H₁₀ClN₅O

MW 275.7

InChIKey ZSUCVWIKTOESCJ-VOCMTRERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.6139

PSA 86.72

MR 73.0124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.13229

PM7_Total_Energy_ev -3099.4926

PM7_Electronic_Energy_ev -19692.33585

PM7_Dipole_Debye 9.31056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 280.86

PM7_COSMO_Volue_cubic_ang 296.3

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 3.4447931485022307

OPENEYE_Name 2-[3-(chloromethyl)anilino]-1~{H}-purin-6-ol

SMILES c1cc(cc(c1)Nc2nc-3ncnc3c([nH]2)O)CCl

Canonical_SMILES ClCc1cccc(c1)Nc1nc2ncnc2c([nH]1)O

InChI 1/C12H10ClN5O/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/h16,18-19H

InChI_3D 1S/C12H10ClN5O/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:29nCCCCCCCCCCCCNNNNNOClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d8;s8;;s5;d7s8;s7d10;s10d11;s9s11;s6s11;s9;s12;s1;s2;s3;s4;s7;s12;s12;s16;s17;s18;/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;-1.3017,-.2592,0;-2.1667,-1.7655,0;-.433,1.25,0;

Duplicates CHEMBL101020_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101020_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101020_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101020_t0.sdf

Formula	C₁₂H₁₀ClN₅O
MW	275.7
InChIKey	ZSUCVWIKTOESCJ-VOCMTRERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.6139
PSA	86.72
MR	73.0124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.13229
PM7_Total_Energy_ev	-3099.4926
PM7_Electronic_Energy_ev	-19692.33585
PM7_Dipole_Debye	9.31056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	280.86
PM7_COSMO_Volue_cubic_ang	296.3
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	3.4447931485022307
OPENEYE_Name	2-[3-(chloromethyl)anilino]-1~{H}-purin-6-ol
SMILES	c1cc(cc(c1)Nc2nc-3ncnc3c([nH]2)O)CCl
Canonical_SMILES	ClCc1cccc(c1)Nc1nc2ncnc2c([nH]1)O
InChI	1/C12H10ClN5O/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/h16,18-19H
InChI_3D	1S/C12H10ClN5O/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:29nCCCCCCCCCCCCNNNNNOClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d8;s8;;s5;d7s8;s7d10;s10d11;s9s11;s6s11;s9;s12;s1;s2;s3;s4;s7;s12;s12;s16;s17;s18;/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;-1.3017,-.2592,0;-2.1667,-1.7655,0;-.433,1.25,0;
Duplicates	CHEMBL101020_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101020_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101020_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101020_t0.sdf