CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107584_t1 (8094)

Formula C₈H₅N₅O₂

MW 203.16

InChIKey CCMONGNSGSFVFM-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 0.3012

PSA 100.46

MR 50.0064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.848

PM7_Total_Energy_ev -2567.27252

PM7_Electronic_Energy_ev -13894.02003

PM7_Dipole_Debye 1.50153

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -2.099

PM7_COSMO_Area_square_ang 203.92

PM7_COSMO_Volue_cubic_ang 208.13

PM7_Electron_Affinity_ev 2.099

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -5.79

PM7_Electronigativity_ev 5.79

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 4.5413302628014085

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

SMILES c1cc([nH]c1)c2c(=O)[nH]c3c(n2)non3

Canonical_SMILES O=c1[nH]c2nonc2nc1c1ccc[nH]1

InChI 1/C8H5N5O2/c14-8-5(4-2-1-3-9-4)10-6-7(11-8)13-15-12-6/h1-3,9H,(H,11,13,14)/f/h11H

InChI_3D 1S/C8H5N5O2/c14-8-5(4-2-1-3-9-4)10-6-7(11-8)13-15-12-6/h1-3,9H,(H,11,13,14)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,13,9,10,11,12,15,14/F:m/rA:20nCCCCCCCCNNNNNOOHHHHH/rB:s1;d1;;d2s4;;s6;s4;d4s6;s7s8;d6;d7;s3s5;s11s12;d8;s1;s2;s3;s10;s13;/rC:-1.9487,-1.7083,0;-.9696,-1.4973,0;-2.4488,-.8424,0;;-.8653,-.5012,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.784,-.0948,0;3.2858,.5022,0;-.8675,1.5033,0;-2.1513,-2.1654,0;-.5975,-1.8313,0;-2.9462,-.7918,0;.868,2.0137,0;-1.8901,.3938,0;

Duplicates CHEMBL107584_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t1.sdf

Formula	C₈H₅N₅O₂
MW	203.16
InChIKey	CCMONGNSGSFVFM-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	0.3012
PSA	100.46
MR	50.0064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.848
PM7_Total_Energy_ev	-2567.27252
PM7_Electronic_Energy_ev	-13894.02003
PM7_Dipole_Debye	1.50153
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-2.099
PM7_COSMO_Area_square_ang	203.92
PM7_COSMO_Volue_cubic_ang	208.13
PM7_Electron_Affinity_ev	2.099
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-5.79
PM7_Electronigativity_ev	5.79
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	4.5413302628014085
OPENEYE_Name	6-(1~{H}-pyrrol-2-yl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc([nH]c1)c2c(=O)[nH]c3c(n2)non3
Canonical_SMILES	O=c1[nH]c2nonc2nc1c1ccc[nH]1
InChI	1/C8H5N5O2/c14-8-5(4-2-1-3-9-4)10-6-7(11-8)13-15-12-6/h1-3,9H,(H,11,13,14)/f/h11H
InChI_3D	1S/C8H5N5O2/c14-8-5(4-2-1-3-9-4)10-6-7(11-8)13-15-12-6/h1-3,9H,(H,11,13,14)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,13,9,10,11,12,15,14/F:m/rA:20nCCCCCCCCNNNNNOOHHHHH/rB:s1;d1;;d2s4;;s6;s4;d4s6;s7s8;d6;d7;s3s5;s11s12;d8;s1;s2;s3;s10;s13;/rC:-1.9487,-1.7083,0;-.9696,-1.4973,0;-2.4488,-.8424,0;;-.8653,-.5012,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.784,-.0948,0;3.2858,.5022,0;-.8675,1.5033,0;-2.1513,-2.1654,0;-.5975,-1.8313,0;-2.9462,-.7918,0;.868,2.0137,0;-1.8901,.3938,0;
Duplicates	CHEMBL107584_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t1.sdf