CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106636_t0 (7015)

Formula C₁₂H₁₁N₅O₂

MW 257.25

InChIKey MUQTYXVJMGDZAR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.4514

PSA 88.17

MR 69.06

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.78446

PM7_Total_Energy_ev -3138.91168

PM7_Electronic_Energy_ev -19800.26209

PM7_Dipole_Debye 8.23983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -2.371

PM7_COSMO_Area_square_ang 268.74

PM7_COSMO_Volue_cubic_ang 287.11

PM7_Electron_Affinity_ev 2.371

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 5.967

PM7_Global_Hardness_ev 2.9835

PM7_Global_Softness_ev 0.33517680576504105

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -0.745875

PM7_Electrophilicity_ev 4.804871836768895

OPENEYE_Name 6-[4-(dimethylamino)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol

SMILES c1cc(ccc1c2c(nc3c(n2)non3)O)N(C)C

Canonical_SMILES CN(c1ccc(cc1)c1nc2nonc2nc1O)C

InChI 1/C12H11N5O2/c1-17(2)8-5-3-7(4-6-8)9-12(18)14-11-10(13-9)15-19-16-11/h3-6H,1-2H3,(H,14,16,18)/f/h18H

InChI_3D 1S/C12H11N5O2/c1-17(2)8-5-3-7(4-6-8)9-12(18)14-11-10(13-9)15-19-16-11/h3-6H,1-2H3,(H,14,16,18)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,18/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;;d7s8;s9d10;d8;d9;s6s11s12;s15s16;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s19;/rC:-.8675,1.4975,0;-1.7306,-.0076,0;-1.7395,1.9976,0;-2.6026,.4925,0;-.8675,.4975,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-4.3435,1.4926,0;-3.4818,2.9951,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4789,1.9951,0;3.2858,-.5036,0;-.8653,-1.507,0;-.4348,1.7481,0;-1.7284,-.5076,0;-1.7395,2.4976,0;-3.0341,.24,0;-4.5948,1.9248,0;-4.0922,1.0603,0;-4.7758,1.2413,0;-3.9818,2.9936,0;-2.9818,2.9965,0;-3.4833,3.4951,0;-.8646,-2.007,0;

Duplicates CHEMBL106636_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t0.sdf

Formula	C₁₂H₁₁N₅O₂
MW	257.25
InChIKey	MUQTYXVJMGDZAR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.4514
PSA	88.17
MR	69.06
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.78446
PM7_Total_Energy_ev	-3138.91168
PM7_Electronic_Energy_ev	-19800.26209
PM7_Dipole_Debye	8.23983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-2.371
PM7_COSMO_Area_square_ang	268.74
PM7_COSMO_Volue_cubic_ang	287.11
PM7_Electron_Affinity_ev	2.371
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	5.967
PM7_Global_Hardness_ev	2.9835
PM7_Global_Softness_ev	0.33517680576504105
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-0.745875
PM7_Electrophilicity_ev	4.804871836768895
OPENEYE_Name	6-[4-(dimethylamino)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(ccc1c2c(nc3c(n2)non3)O)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)c1nc2nonc2nc1O)C
InChI	1/C12H11N5O2/c1-17(2)8-5-3-7(4-6-8)9-12(18)14-11-10(13-9)15-19-16-11/h3-6H,1-2H3,(H,14,16,18)/f/h18H
InChI_3D	1S/C12H11N5O2/c1-17(2)8-5-3-7(4-6-8)9-12(18)14-11-10(13-9)15-19-16-11/h3-6H,1-2H3,(H,14,16,18)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,18/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;;d7s8;s9d10;d8;d9;s6s11s12;s15s16;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s19;/rC:-.8675,1.4975,0;-1.7306,-.0076,0;-1.7395,1.9976,0;-2.6026,.4925,0;-.8675,.4975,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-4.3435,1.4926,0;-3.4818,2.9951,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4789,1.9951,0;3.2858,-.5036,0;-.8653,-1.507,0;-.4348,1.7481,0;-1.7284,-.5076,0;-1.7395,2.4976,0;-3.0341,.24,0;-4.5948,1.9248,0;-4.0922,1.0603,0;-4.7758,1.2413,0;-3.9818,2.9936,0;-2.9818,2.9965,0;-3.4833,3.4951,0;-.8646,-2.007,0;
Duplicates	CHEMBL106636_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t0.sdf