CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106636_t1 (7016)

Formula C₁₂H₁₁N₅O₂

MW 257.25

InChIKey MUQTYXVJMGDZAR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.0391

PSA 87.91

MR 69.8627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.21149

PM7_Total_Energy_ev -3139.6331

PM7_Electronic_Energy_ev -19797.42011

PM7_Dipole_Debye 6.02995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -1.788

PM7_COSMO_Area_square_ang 268.1

PM7_COSMO_Volue_cubic_ang 286.44

PM7_Electron_Affinity_ev 1.788

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 6.5

PM7_Global_Hardness_ev 3.25

PM7_Global_Softness_ev 0.3076923076923077

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.8125

PM7_Electrophilicity_ev 3.9048375384615386

OPENEYE_Name 6-[4-(dimethylamino)phenyl]-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

SMILES c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)N(C)C

Canonical_SMILES CN(c1ccc(cc1)c1nc2nonc2[nH]c1=O)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/h14H

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;s9s10;d8;d9;s6s11s12;s15s16;d10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s14;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6004,-.5037,0;-1.7308,-2.0051,0;-.8653,-.5012,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.337,-1.5113,0;-3.4689,-3.0101,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.4703,-2.0101,0;3.2858,.5022,0;-.8675,1.5033,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.5051,0;-4.0876,-1.0779,0;-4.5864,-1.9446,0;-4.7704,-1.2619,0;-3.9689,-3.0108,0;-2.9689,-3.0094,0;-3.4682,-3.5101,0;.868,2.0137,0;

Duplicates CHEMBL106636_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t1.sdf

Formula	C₁₂H₁₁N₅O₂
MW	257.25
InChIKey	MUQTYXVJMGDZAR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.0391
PSA	87.91
MR	69.8627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.21149
PM7_Total_Energy_ev	-3139.6331
PM7_Electronic_Energy_ev	-19797.42011
PM7_Dipole_Debye	6.02995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-1.788
PM7_COSMO_Area_square_ang	268.1
PM7_COSMO_Volue_cubic_ang	286.44
PM7_Electron_Affinity_ev	1.788
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	6.5
PM7_Global_Hardness_ev	3.25
PM7_Global_Softness_ev	0.3076923076923077
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.8125
PM7_Electrophilicity_ev	3.9048375384615386
OPENEYE_Name	6-[4-(dimethylamino)phenyl]-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)c1nc2nonc2[nH]c1=O)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/h14H
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;s9s10;d8;d9;s6s11s12;s15s16;d10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s14;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6004,-.5037,0;-1.7308,-2.0051,0;-.8653,-.5012,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.337,-1.5113,0;-3.4689,-3.0101,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.4703,-2.0101,0;3.2858,.5022,0;-.8675,1.5033,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.5051,0;-4.0876,-1.0779,0;-4.5864,-1.9446,0;-4.7704,-1.2619,0;-3.9689,-3.0108,0;-2.9689,-3.0094,0;-3.4682,-3.5101,0;.868,2.0137,0;
Duplicates	CHEMBL106636_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106636_t1.sdf